diff options
Diffstat (limited to 'test/data/PA.sdf')
| -rw-r--r-- | test/data/PA.sdf | 127123 |
1 files changed, 127123 insertions, 0 deletions
diff --git a/test/data/PA.sdf b/test/data/PA.sdf new file mode 100644 index 0000000..0fdbf3c --- /dev/null +++ b/test/data/PA.sdf @@ -0,0 +1,127123 @@ +9415
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 18 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 33 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+9415
+
+> <PUBCHEM_COMPOUND_CID>
+9415
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QVCMHGGNRFRMAD-XFGHUUIASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 515 3 517 4 58 24 69 25 6
+
+$$$$ +5281743
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 2.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.9322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 47 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 23 1 1 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5281743
+
+> <PUBCHEM_COMPOUND_CID>
+5281743
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BCJMNZRQJAVDLD-CQRYIUNCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 23 517 3 68 26 59 27 5
+
+$$$$ +73614
+ CDK 0422161907
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 1.1779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.1444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 1.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 33 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 22 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <cdk:Title>
+73614
+
+> <PUBCHEM_COMPOUND_CID>
+73614
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+436
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFVVQRJOGUKCEG-XTWPYSKKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 515 3 617 4 57 22 6
+
+$$$$ +119040
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0166 0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4530 1.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 14 3 1 1 0 0 0
+ 3 51 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 52 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 17 2 0 0 0 0
+ 12 20 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 18 1 1 0 0 0
+ 13 19 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+119040
+
+> <PUBCHEM_COMPOUND_CID>
+119040
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+617
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SOODLZHDDSGRKL-FOOXYVKASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 18 514 3 516 4 58 26 69 27 6
+
+$$$$ +280564
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 1 0 0 0
+ 2 34 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 47 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+280564
+
+> <PUBCHEM_COMPOUND_CID>
+280564
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNAWGBOKUFFVMB-PZIGJSDBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 516 4 619 5 58 23 6
+
+$$$$ +5280906
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 21 1 1 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+5280906
+
+> <PUBCHEM_COMPOUND_CID>
+5280906
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HKODIGSRFALUTA-JTLQZVBZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 516 3 67 25 58 26 5
+
+$$$$ +5281733
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 21 1 1 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+5281733
+
+> <PUBCHEM_COMPOUND_CID>
+5281733
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HKODIGSRFALUTA-IKZAEVNJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 516 3 67 25 58 26 5
+
+$$$$ +5281734
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 47 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 48 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 24 1 1 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+5281734
+
+> <PUBCHEM_COMPOUND_CID>
+5281734
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IDIMIWQPUHURPV-WTWIWYCDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+367.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.3936
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 518 24 58 2 319 4 69 27 5
+
+$$$$ +5281744
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 2.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.4210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 42 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5281744
+
+> <PUBCHEM_COMPOUND_CID>
+5281744
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+667
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SVCNNZDUGWLODJ-RAYFHMIRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 4 68 26 59 27 5
+
+$$$$ +5281756
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 47 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 23 1 1 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5281756
+
+> <PUBCHEM_COMPOUND_CID>
+5281756
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BCJMNZRQJAVDLD-FXGRWVCYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 23 517 3 68 26 59 27 5
+
+$$$$ +5380876
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.6476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -2.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 18 4 1 6 0 0 0
+ 4 47 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 1 0 0 0
+ 17 37 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+5380876
+
+> <PUBCHEM_COMPOUND_CID>
+5380876
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+656
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PLGBHVNNYDZWGZ-GPUZEBNTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 57 2 318 4 68 26 59 27 5
+
+$$$$ +21606566
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 4.5594 1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2527 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3379 -2.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.0193 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5395 3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 1.5528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5384 4.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.3802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.8913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8326 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3720 -3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -4.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.8456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1583 4.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5254 4.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9186 4.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -1.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3405 -2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5143 -3.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9527 -4.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7121 -4.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 27 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 1 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 25 1 6 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+21606566
+
+> <PUBCHEM_COMPOUND_CID>
+21606566
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+831
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVzhgAYCCAMABACIAiDSCAKAAAAgAAAICAFIAEgLBBIAoQQHEAAHwACaoYPwQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-/t13-,17+,20-,21?,22?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YEGVHSDONMXATH-LKVOMWJFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+405.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+405.44158
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+405.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 311 32 522 25 619 5 58 15 3
+
+$$$$ +613201
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5652 0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3160 -1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4634 -2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.9913 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.9913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.6822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2956 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.6270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.3375 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -1.6055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6482 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5437 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2022 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7956 -3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 1.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0015 -1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0589 -1.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1504 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6715 0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9370 0.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8409 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2375 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0096 -1.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6129 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3948 -2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1037 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7300 -0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3341 -2.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3815 -3.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2570 -3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -0.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -1.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 51 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 27 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 28 2 3 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+M END
+> <cdk:Title>
+613201
+
+> <PUBCHEM_COMPOUND_CID>
+613201
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+699
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QHOZSLCIKHUPSU-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+411.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+411.48922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+411.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 31 317 18 319 41 325 28 19 30 3
+
+$$$$ +5281750
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 16 4 1 6 0 0 0
+ 4 42 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5281750
+
+> <PUBCHEM_COMPOUND_CID>
+5281750
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+650
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCEVNJIUIMLVML-QPSVUOIXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 4 67 25 58 26 5
+
+$$$$ +5355258
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 7.7907 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0476 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 0.8324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7369 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7301 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 0.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 35 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 47 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 23 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 24 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+5355258
+
+> <PUBCHEM_COMPOUND_CID>
+5355258
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+493
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QSTHEUSPIBEICI-MCAMCBDESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.5
+
+> <PUBCHEM_EXACT_MASS>
+329.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+329.38868
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+94.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+329.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 519 5 68 24 6
+
+$$$$ +9341
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 9.0476 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.4826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 1.1779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.1444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7301 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7915 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 0.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 34 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 46 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+M END
+> <cdk:Title>
+9341
+
+> <PUBCHEM_COMPOUND_CID>
+9341
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+450
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LMFKRLGHEKVMNT-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+79.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 317 21 315 3 37 11 3
+
+$$$$ +10198
+ CDK 0422161907
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -0.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.3743 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 1.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 2.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -1.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5 1 1 1 0 0 0
+ 1 23 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 12 1 6 0 0 0
+ 5 7 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <cdk:Title>
+10198
+
+> <PUBCHEM_COMPOUND_CID>
+10198
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+191
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYAAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HJSJELVDQOXCHO-HTQZYQBOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+155.094629
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C8H13NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+155.19432
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+43.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+155.094629
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+11
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 54 12 6
+
+$$$$ +577603
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 5.8324 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2229 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6248 0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7806 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0487 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0391 -1.1992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9629 -0.8165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3569 2.2151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5391 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2229 1.7151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5731 -2.3240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9599 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5548 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7802 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4909 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0705 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.6169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5717 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4758 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4909 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3143 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1248 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5357 -1.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8558 2.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5391 -2.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1379 -2.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7896 1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9743 -2.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3254 1.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4964 2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1444 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4261 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5158 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5593 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0636 -0.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9491 0.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0798 0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6956 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7029 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1014 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7154 -3.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1538 -3.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9132 -3.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3101 -0.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4632 -0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 50 1 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 19 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 17 21 2 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+577603
+
+> <PUBCHEM_COMPOUND_CID>
+577603
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+648
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IAPHXJRHXBQDQJ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 17 312 14 313 23 319 5 38 11 39 20 3
+
+$$$$ +99322
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 5.8955 0.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2974 0.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5046 -2.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0720 -2.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3397 -0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3890 -2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3736 -1.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2387 3.1436 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0295 2.1718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8955 1.6718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6325 2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2274 3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7431 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5046 -0.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1484 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 -1.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0046 -1.5353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1635 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6854 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3706 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3771 -2.3140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2974 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9783 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7726 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7377 -3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6045 2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6725 1.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9980 1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1690 2.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8170 3.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0987 3.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1884 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2319 2.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5316 -0.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3682 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6246 -1.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3755 0.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7741 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1235 0.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1535 -1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5399 -0.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5398 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4166 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3902 0.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8266 1.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1549 0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1246 -2.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6285 -2.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1594 -3.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9612 -3.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3160 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 49 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 22 6 1 1 0 0 0
+ 6 53 1 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 1 0 0 0
+ 15 21 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+M END
+> <cdk:Title>
+99322
+
+> <PUBCHEM_COMPOUND_CID>
+99322
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+619
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-9(2)13-15(21)18(24,10(3)20)17(23)25-8-11-4-6-19-7-5-12(14(11)19)26-16(13)22/h4,9-10,12-15,20-21,24H,5-8H2,1-3H3/t10-,12-,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JGQRXNDIMGIXDT-TZWYKRATSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@]1([C@@H]([C@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 615 20 517 3 518 4 522 6 59 27 6
+
+$$$$ +185716
+ CDK 0422161907
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 4.5197 0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2504 -1.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9202 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8070 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9258 -1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6955 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3665 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5197 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8252 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3466 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3019 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9102 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.6539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3665 -0.6539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5197 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -1.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6730 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6615 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3686 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7131 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3516 3.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3739 2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5608 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7939 3.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0600 4.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5302 2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9034 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1212 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9182 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0010 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1992 -1.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9691 -1.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9864 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 0.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7464 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3554 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7938 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5532 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6061 -2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 0.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 0.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 -0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9302 -3.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8070 -3.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8070 -3.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 51 1 0 0 0 0
+ 20 4 1 1 0 0 0
+ 4 27 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 24 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+185716
+
+> <PUBCHEM_COMPOUND_CID>
+185716
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+705
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IYLGZMTXKJYONK-ACLXAEORSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 517 24 516 3 520 4 59 29 5
+
+$$$$ +442726
+ CDK 0422161907
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0229 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 14 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 21 1 1 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 22 1 6 0 0 0
+ 17 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+442726
+
+> <PUBCHEM_COMPOUND_CID>
+442726
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCBBYAoQAHUAAH4ACYIAPYZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PSUFRPOAICRSTC-ZLGRWFNRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+309.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+309.35752
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+309.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 517 22 614 3 57 23 68 24 6
+
+$$$$ +5281753
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5128 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.2572 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3850 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 50 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+5281753
+
+> <PUBCHEM_COMPOUND_CID>
+5281753
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+640
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MVWPTZQHBOWRTF-QKJMJVMDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 620 4 68 28 5
+
+$$$$ +5281754
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.2586 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.0029 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1307 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5888 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4644 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4169 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1154 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7187 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5007 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2603 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 50 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+5281754
+
+> <PUBCHEM_COMPOUND_CID>
+5281754
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+640
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MVWPTZQHBOWRTF-SMLWLWDZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 620 4 68 28 5
+
+$$$$ +6269253
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0737 -1.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9663 -2.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1639 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.4010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.4010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 1.0920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4014 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.2172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.6710 -0.2387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.3317 -1.7157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6654 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0006 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4379 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1497 0.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9743 0.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1258 -2.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4606 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5849 0.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5406 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8214 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5038 -3.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0544 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2772 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 48 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+6269253
+
+> <PUBCHEM_COMPOUND_CID>
+6269253
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+743
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LZKFLVDOCDILCY-VZUCSPMQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 317 20 318 40 319 41 39 29 3
+
+$$$$ +6440301
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 43 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 49 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 26 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6440301
+
+> <PUBCHEM_COMPOUND_CID>
+6440301
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+712
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NPENPMDVCQGSSO-AHPXGCJSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+365.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.37772
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 58 2 319 5 69 27 5
+
+$$$$ +6440889
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1964 -0.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3303 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6613 0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4520 -0.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9601 -0.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8794 -1.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7333 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 45 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 22 1 0 0 0 0
+ 5 47 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6440889
+
+> <PUBCHEM_COMPOUND_CID>
+6440889
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-11-8-13(9-20)18(2,23)17(22)24-10-12-4-6-19-7-5-14(15(12)19)25-16(11)21/h3-4,13-15,20,23H,5-10H2,1-2H3/b11-3+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XVKRSUITGOSAJK-QDEBKDIKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 317 3 38 12 39 10 3
+
+$$$$ +6441178
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 5.0836 0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 2.7654 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4254 1.7878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4055 3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4044 3.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4254 -1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5650 -2.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0243 3.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 4.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7846 3.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6660 0.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0600 -0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -1.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0454 -0.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8054 -0.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3291 -1.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0781 -3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4766 -2.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 39 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 52 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 55 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 1 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6441178
+
+> <PUBCHEM_COMPOUND_CID>
+6441178
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-12-10-13(6-9-21)16(22)27-15-5-8-20(3)7-4-14(19(15,20)25)11-26-17(23)18(12,2)24/h4,6,12,15,21,24-25H,5,7-11H2,1-3H3/q+1/b13-6+/t12-,15-,18-,19+,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFTHPGHXDNRVHD-FLRXXRQUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCO)C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 510 28 520 25 519 5 68 15 3
+
+$$$$ +12308873
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 2.8658 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5981 1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3660 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5981 -3.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5731 -1.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0981 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5228 3.7054 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.9985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.4985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7320 2.7336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5981 2.2336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5981 -2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6132 2.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0184 2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5341 3.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5981 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1290 2.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0981 0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6322 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3733 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1570 3.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8101 -2.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2087 -1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3342 2.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2087 -2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8101 -1.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0668 1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8279 1.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5296 3.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5732 2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6628 4.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9445 4.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5223 2.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2646 0.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2672 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1350 -3.8085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2765 -0.7475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9722 0.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2129 1.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7745 0.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 20 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 1 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 21 2 0 0 0 0
+ 17 22 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+12308873
+
+> <PUBCHEM_COMPOUND_CID>
+12308873
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQQHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NOQVBHHOUTTZGE-LVFMHWQRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 612 29 58 13 39 15 3
+
+$$$$ +15120074
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9792 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7545 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7205 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4276 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 3.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 4.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9892 -3.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 -3.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 -3.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 26 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+M END
+> <cdk:Title>
+15120074
+
+> <PUBCHEM_COMPOUND_CID>
+15120074
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+752
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CTCKXBIRQMSUIU-BYVYPXNKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+375.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+375.4156
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+375.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 3 68 28 59 29 5
+
+$$$$ +15736564
+ CDK 0422161907
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
+ 6.1300 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4960 1.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0092 0.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4884 2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7955 -2.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3133 -2.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5290 2.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6086 -1.4213 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6300 -0.2705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1300 -1.1366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7640 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7640 1.2295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4960 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6300 1.7295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1298 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6280 -1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5581 -1.0744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5498 -0.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8171 1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5945 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0318 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6300 2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5436 -2.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8482 -2.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4884 -2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1534 0.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5519 -0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7081 -0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1066 0.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1669 2.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1191 -1.7738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7498 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1406 -0.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4081 -1.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3997 -0.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8538 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0596 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5369 -0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5442 -1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2500 2.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6300 3.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0100 2.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9306 -2.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3986 -3.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3686 -2.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0164 -1.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9191 2.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6929 -3.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 4 48 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 5 25 1 0 0 0 0
+ 6 16 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 6 0 0 0
+ 18 20 1 0 0 0 0
+ 18 36 1 6 0 0 0
+ 20 22 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <cdk:Title>
+15736564
+
+> <PUBCHEM_COMPOUND_CID>
+15736564
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+722
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAkAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MYOFCWPLRKBPJD-AQYQBICXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+365.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.37772
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5C4C(CC5)OC2=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+97.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 314 23 317 35 618 36 612 4 39 11 3
+
+$$$$ +76957522
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 5.0836 0.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6117 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0243 3.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 4.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7846 3.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6660 0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 39 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 51 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 24 1 0 0 0 0
+ 7 55 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 1 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+76957522
+
+> <PUBCHEM_COMPOUND_CID>
+76957522
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CRWHRMSWJOLABX-OIMJGDGPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 510 28 520 25 519 5 68 15 5
+
+$$$$ +98222
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 9.1534 0.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6583 0.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 0.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 -2.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 2.7916 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 1.7916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.8428 1.4869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.8428 3.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 2.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 2.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -0.8353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 -1.8135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0840 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 -2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7380 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8974 1.1716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4552 1.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 3.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 3.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 3.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 2.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 -0.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7601 0.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 -1.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -1.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 -2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 -2.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 0.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 -0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 -2.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0784 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 -2.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 0.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1316 -3.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8669 -3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3445 -2.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 35 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 46 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 47 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 23 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+98222
+
+> <PUBCHEM_COMPOUND_CID>
+98222
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+491
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZNEMYFCJOCCUJN-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+329.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+329.38868
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+99.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+329.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 318 22 316 3 38 12 3
+
+$$$$ +197173
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9689 2.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2883 -1.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+197173
+
+> <PUBCHEM_COMPOUND_CID>
+197173
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 317 22 318 36 319 24 38 2 39 25 3
+
+$$$$ +259727
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5500 -1.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 3.4006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.4288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.9288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.2783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7748 1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.4123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.2783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8707 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8262 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0620 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 3.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 4.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 2.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 1.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 0.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -0.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 -2.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0193 -2.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4726 -2.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -1.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4595 -3.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2082 -4.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6645 -3.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 25 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 48 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 36 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+259727
+
+> <PUBCHEM_COMPOUND_CID>
+259727
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+675
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZVBPCOQJPAOXMI-AGMGMWSQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+367.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.3936
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 617 23 515 3 618 4 59 27 6
+
+$$$$ +268949
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 5.9105 0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3124 0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2552 -2.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0868 -1.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3547 -0.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3885 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9385 -1.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7113 -3.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2536 3.4006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0444 2.4288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9105 1.9288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6475 2.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2424 3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1784 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7580 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0195 -1.2783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1633 1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5195 -0.4123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0195 -1.2783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1784 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3855 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9913 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3124 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8124 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9126 -2.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2148 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9328 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4505 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6194 3.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6874 1.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0129 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1840 2.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8320 3.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1136 4.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2033 2.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2468 2.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3831 1.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9048 -0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3905 0.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7890 1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8451 -2.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5938 -1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1375 -0.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2508 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3740 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3740 -0.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2962 -2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8463 -2.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5290 -2.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8480 -3.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5967 -4.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0530 -3.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7764 -2.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4217 -3.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2236 -3.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 26 1 0 0 0 0
+ 19 4 1 1 0 0 0
+ 4 27 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 30 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 17 2 0 0 0 0
+ 14 20 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 24 1 1 0 0 0
+ 18 39 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+268949
+
+> <PUBCHEM_COMPOUND_CID>
+268949
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+776
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3/t11-,15+,16+,19-,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QYZUGPWAGWFQNV-RJCCUMNUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+409.173667
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.43028
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.173667
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 611 31 618 24 516 3 619 4 5
+
+$$$$ +279070
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 3.3100 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6669 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0688 0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4927 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2245 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5917 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0171 -2.3240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2759 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.6169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.0652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8009 2.2151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6669 1.7151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6820 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0873 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6029 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4830 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5918 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1978 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2242 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4745 -1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2219 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8936 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8312 -2.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4879 2.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4030 2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1356 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8967 0.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5985 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6420 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7317 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0133 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1922 -1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2686 -2.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1421 -2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0999 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9692 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0837 -2.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5912 2.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1469 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5454 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7117 -1.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8519 -0.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 3 46 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 18 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 22 2 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 25 2 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+279070
+
+> <PUBCHEM_COMPOUND_CID>
+279070
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+687
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIIPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WRPOYLQBTYIKSB-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 19 311 28 312 29 313 30 38 9 3
+
+$$$$ +323256
+ CDK 0422161907
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 7.8965 3.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1534 0.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6583 -0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 -0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 -2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 -1.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 2.4461 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 1.4461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.8428 1.1414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.8428 2.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.1808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 -2.1590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0840 -2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 -0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 -3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7380 -3.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8974 0.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4552 1.0452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 3.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 2.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 3.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 3.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 1.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 -0.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 0.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7601 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 -1.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 -2.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 -2.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 -0.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 0.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 -0.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 -2.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0784 -3.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 -3.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1316 -3.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8669 -4.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3445 -3.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 36 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 47 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 48 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+323256
+
+> <PUBCHEM_COMPOUND_CID>
+323256
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+535
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO7/c1-10(23-4)16(21,15(2,3)20)14(19)24-9-11-5-7-17(22)8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UPYLKTQCLCBJQP-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.9
+
+> <PUBCHEM_EXACT_MASS>
+345.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+345.38808
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+114
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+345.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 320 23 317 4 39 14 3
+
+$$$$ +333106
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 8.4598 2.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7167 -0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1424 -2.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 1.9969 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 0.9969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4060 0.6922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4060 2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 -0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7265 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7755 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 0.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8063 0.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 2.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 2.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 2.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 2.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 -0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3234 -0.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3462 -0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8128 -0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9671 0.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1858 -0.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5839 -0.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 -2.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 36 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 42 1 0 0 0 0
+ 5 15 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+333106
+
+> <PUBCHEM_COMPOUND_CID>
+333106
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+516
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-phenylbutanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-phenyl-butyric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-2-18(22,14-6-4-3-5-7-14)17(21)24-12-13-8-10-19(23)11-9-15(20)16(13)19/h3-8,15-16,20,22H,2,9-12H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SJOLWQZOAAVHCY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 316 15 318 20 818 21 820 22 821 23 822 24 823 24 87 25 38 26 3
+
+$$$$ +333468
+ CDK 0422161907
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 8.3785 0.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 0.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 3.0856 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 2.0856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 1.7808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 3.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5827 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6803 1.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 3.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9627 2.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 0.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4755 0.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9851 0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 0.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 -0.4551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.7803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 32 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 21 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+M END
+> <cdk:Title>
+333468
+
+> <PUBCHEM_COMPOUND_CID>
+333468
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+387
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwCIMABgCIAiDSCACCAAAgAAAIiAEIAIgKNDKAtRCGcAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H19NO3/c18-14-7-9-17-8-6-13(16(14)17)11-20-15(19)10-12-4-2-1-3-5-12/h1-6,14,16,18H,7-11H2/t14-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZUSHUCQBLFTXQC-GDBMZVCRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+273.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+273.32696
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)COC(=O)CC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+273.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 515 16 815 17 816 18 817 19 818 20 819 20 85 21 6
+
+$$$$ +333469
+ CDK 0422161907
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -0.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6732 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7866 -2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1865 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1080 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+M END
+> <cdk:Title>
+333469
+
+> <PUBCHEM_COMPOUND_CID>
+333469
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+325
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbutyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,9,11,13,15H,4-8H2,1-2H3/t11-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YVBVGQNSEZBESK-DGCLKSJQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 6
+
+$$$$ +340066
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 1 0 0 0
+ 2 34 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+340066
+
+> <PUBCHEM_COMPOUND_CID>
+340066
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNAWGBOKUFFVMB-JXSDSIQZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 516 4 519 5 68 23 6
+
+$$$$ +341142
+ CDK 0422161907
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 4.5377 0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9142 1.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5502 -1.4720 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4142 -0.4873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3151 -0.0534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0002 -0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5284 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5132 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5854 -1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2907 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9142 1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4142 0.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9130 0.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5120 -1.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4021 -0.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3547 -2.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1020 -1.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0411 -2.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8081 -2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3806 -0.9296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9041 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7321 0.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4728 1.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7762 2.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <cdk:Title>
+341142
+
+> <PUBCHEM_COMPOUND_CID>
+341142
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+227
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAAAAAADDzhgAcACAMABACAAiBCAACAAAAgAAAACAAIAAgSBAIAoQAlEAAGwACcIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H13NO2/c1-3-10-4-2-8-9(10)7(1)5-11-6-12-8/h1,8-9H,2-6H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HHEATNWTGSFVSS-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.3
+
+> <PUBCHEM_EXACT_MASS>
+167.094629
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H13NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+167.20502
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C3C2C1OCOC3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C3C2C1OCOC3
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+167.094629
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 8 35 6 3
+
+$$$$ +357033
+ CDK 0422161907
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 13.2730 -2.4525 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -2.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.9906 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 0.9906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 0.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.6276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.5652 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5157 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6266 -2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9838 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2945 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4778 -0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9455 -0.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -1.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5634 -2.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7083 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1050 -0.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3231 0.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2341 -3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8127 -0.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5896 -2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8192 -3.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3979 -0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 30 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 18 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 47 1 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 42 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 57 1 0 0 0 0
+M CHG 1 3 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+357033
+
+> <PUBCHEM_COMPOUND_CID>
+357033
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+680
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAEAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgIUCAAADH7hmCYyCIPQBgCIAiDSGAKCAAAgBQAoiIFICokLJjKBtxCPcAAm1gGbuAfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-(ethylcarbamoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27ClN2O6/c1-3-21(27,15-5-7-16(22)8-6-15)19(25)29-13-14-9-11-24(28)12-10-17(18(14)24)30-20(26)23-4-2/h5-9,17-18,27H,3-4,10-13H2,1-2H3,(H,23,26)/t17-,18?,21?,24?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SEONMYOZACKEOS-HNWIOCRDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+438.155764
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27ClN2O6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+438.90188
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)NCC)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NCC)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+103
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+438.155764
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 31 320 19 311 2 622 25 822 26 825 28 826 29 828 30 829 30 88 3 3
+
+$$$$ +357034
+ CDK 0422161907
+
+ 61 64 0 0 0 0 0 0 0 0999 V2000
+ 14.9203 -2.4525 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 -0.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8000 -2.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 1.9906 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 0.9906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5306 0.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5306 2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0115 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -1.6276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 11.2125 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9847 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1630 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2739 -2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6311 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9418 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4828 0.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 0.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 2.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 1.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 1.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 2.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6315 1.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 -0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 -0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -1.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1251 -0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5928 -0.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2107 -2.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3556 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7523 -0.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9704 0.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8813 -3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4600 -0.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4665 -3.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0452 -0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 31 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 18 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 49 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 46 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 2 0 0 0 0
+ 23 28 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 25 29 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 30 2 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 32 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 33 2 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 32 34 2 0 0 0 0
+ 32 59 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 60 1 0 0 0 0
+ 34 61 1 0 0 0 0
+M CHG 1 3 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+357034
+
+> <PUBCHEM_COMPOUND_CID>
+357034
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAEAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgIUCAAADH7hmCYyyIPQBgCIAiTSWAKCAAAhBwAoiAFIbokLJjLBt5GPcAhm1AHb+AfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R)-7-[anilino(oxo)methoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-4-oxidanidyl-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H27ClN2O6/c1-2-25(31,18-8-10-19(26)11-9-18)23(29)33-16-17-12-14-28(32)15-13-21(22(17)28)34-24(30)27-20-6-4-3-5-7-20/h3-12,21-22,31H,2,13-16H2,1H3,(H,27,30)/t21-,22?,25?,28?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CGYCEJGQMYDKDT-AYPIWINMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+486.155764
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H27ClN2O6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+486.94468
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)NC4=CC=CC=C4)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NC4=CC=CC=C4)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+103
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+486.155764
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 35 320 19 311 2 622 25 822 26 823 27 823 28 825 29 826 30 827 32 828 33 829 31 88 3 330 31 832 34 833 34 8
+
+$$$$ +5281729
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 -1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -2.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -2.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 -0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2342 -3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0161 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4128 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4345 -2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 20 5 1 6 0 0 0
+ 5 52 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+5281729
+
+> <PUBCHEM_COMPOUND_CID>
+5281729
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HRSGCYGUWHGOPY-LYHHMGRNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 520 5 69 29 5
+
+$$$$ +5458800
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 -0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -2.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -2.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -1.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 -0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6942 -3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7416 -4.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6171 -4.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 19 4 1 1 0 0 0
+ 4 52 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 21 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 22 7 1 1 0 0 0
+ 7 29 1 0 0 0 0
+ 8 20 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 31 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+5458800
+
+> <PUBCHEM_COMPOUND_CID>
+5458800
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+745
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AABILZKQMVKFHP-LRBDFNDQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+427.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.48862
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+120
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 31 59 2 319 4 522 7 5
+
+$$$$ +6438237
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 42 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6438237
+
+> <PUBCHEM_COMPOUND_CID>
+6438237
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+650
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCEVNJIUIMLVML-DVZMFYIRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 4 57 25 58 26 5
+
+$$$$ +6440654
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 10.7496 1.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2545 0.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7594 0.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6146 -0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4927 3.3974 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4927 2.3974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4389 2.0927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4389 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0226 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5417 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5417 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9539 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2326 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9673 -0.2295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1752 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.4374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.9455 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4321 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1263 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3201 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4938 1.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0015 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9763 4.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1879 4.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4834 2.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4834 3.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7938 4.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0047 4.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3339 2.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2543 0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8466 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3563 1.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6360 -0.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3827 -0.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0172 -1.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9714 -2.2917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8470 -2.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9347 -2.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7160 -1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3179 -0.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7808 0.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8593 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1698 0.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -3.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -2.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -3.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -4.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 39 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 51 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 23 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6440654
+
+> <PUBCHEM_COMPOUND_CID>
+6440654
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+640
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAGUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-14(5)20(25,12(2)3)19(24)26-11-15-7-9-21-10-8-16(22)17(15)21/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XDYWDZKXDBKDDT-SMLWLWDZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 518 4 58 28 6
+
+$$$$ +6604611
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 47 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 23 1 6 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6604611
+
+> <PUBCHEM_COMPOUND_CID>
+6604611
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14+,15+,18+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BCJMNZRQJAVDLD-PSUHPXPKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 23 617 3 68 26 59 27 5
+
+$$$$ +10569934
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0747 1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0906 2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.6598 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2406 0.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7507 -0.2030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4068 -0.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3345 0.5966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6117 1.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4207 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8302 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3021 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1558 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9090 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4255 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3257 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8049 1.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2994 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6834 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2599 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3450 1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7182 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9060 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7233 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4056 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5743 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3872 -1.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2438 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6051 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4802 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5338 -1.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9436 -0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6738 1.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 19 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 20 1 6 0 0 0
+ 9 26 1 0 0 0 0
+ 10 21 1 1 0 0 0
+ 10 22 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 28 1 6 0 0 0
+ 13 15 1 0 0 0 0
+ 13 29 1 6 0 0 0
+ 14 25 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+10569934
+
+> <PUBCHEM_COMPOUND_CID>
+10569934
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+648
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-10-15(21)17(2)8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-16(22)18(10,3)25-17/h4,10,12,14-15,21H,5-9H2,1-3H3/t10-,12-,14-,15-,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KQMXUQMWADZGBV-OTVVXEJNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 21 512 28 613 29 611 3 58 19 59 20 6
+
+$$$$ +21771304
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 9.7167 0.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1424 -2.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -1.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 2.3424 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 1.3424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 1.0377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7755 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 0.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9686 0.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 3.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 2.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 3.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 2.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 1.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 -0.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3234 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3462 -0.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8128 0.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9671 0.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1858 0.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5839 -0.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 -2.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 35 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 14 3 1 6 0 0 0
+ 3 41 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+M END
+> <cdk:Title>
+21771304
+
+> <PUBCHEM_COMPOUND_CID>
+21771304
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+472
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-phenylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-phenyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO4/c1-2-18(22,14-6-4-3-5-7-14)17(21)23-12-13-8-10-19-11-9-15(20)16(13)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZGWFGHLFROCFLB-NUJGCVRESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+317.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+317.37952
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+317.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 517 19 817 20 819 21 820 22 821 23 822 23 814 3 66 24 6
+
+$$$$ +44284782
+ CDK 0422161907
+
+ 68 71 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3788 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6451 -0.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2361 1.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4618 -1.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0216 -1.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1434 2.9816 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1434 1.9816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1924 1.6726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6046 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1924 3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6732 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4003 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.4374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6895 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6680 -0.6366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7552 -1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8742 0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6465 -0.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8247 0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9571 -1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3143 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9356 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2928 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6035 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1445 1.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6308 1.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 2.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4445 3.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6554 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6270 3.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2932 2.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7865 0.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3797 0.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1669 -0.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6335 -0.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5162 0.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1487 -1.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8841 -2.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3616 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7868 0.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2545 0.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9232 -2.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0173 0.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4140 0.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6321 1.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5431 -2.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1217 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1283 -2.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7069 0.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2102 -1.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 49 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 57 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 36 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 37 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 38 1 0 0 0 0
+ 10 39 1 0 0 0 0
+ 11 40 1 0 0 0 0
+ 11 41 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 42 1 0 0 0 0
+ 13 43 1 0 0 0 0
+ 14 44 1 0 0 0 0
+ 15 45 1 0 0 0 0
+ 15 46 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 47 1 0 0 0 0
+ 18 48 1 0 0 0 0
+ 19 25 2 0 0 0 0
+ 19 26 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 23 54 1 0 0 0 0
+ 24 30 2 0 0 0 0
+ 24 31 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 26 56 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 28 32 2 0 0 0 0
+ 28 61 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 34 2 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 33 35 2 0 0 0 0
+ 33 66 1 0 0 0 0
+ 34 35 1 0 0 0 0
+ 34 67 1 0 0 0 0
+ 35 68 1 0 0 0 0
+M END
+> <cdk:Title>
+44284782
+
+> <PUBCHEM_COMPOUND_CID>
+44284782
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLJjKAtRCHcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-(2-hydroxy-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-phenylbutanoic acid [(7S,8R)-7-(2-hydroxy-1-oxo-2-phenylbutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-(2-hydroxy-2-phenylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-(2-oxidanyl-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-phenyl-butyric acid [(7S,8R)-7-(2-hydroxy-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H33NO6/c1-3-27(32,21-11-7-5-8-12-21)25(30)34-19-20-15-17-29-18-16-23(24(20)29)35-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BORFDJJPVYFHPC-ULIBHWOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.4
+
+> <PUBCHEM_EXACT_MASS>
+479.230788
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H33NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+479.56472
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+479.230788
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 519 25 819 26 824 30 824 31 825 28 826 29 828 32 829 32 817 3 330 33 831 34 833 35 834 35 821 5 38 36 5
+
+$$$$ +44284870
+ CDK 0422161907
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 8.4598 2.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7167 -0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1424 -2.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 1.9969 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 0.9969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4060 0.6922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4060 2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 -0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4606 0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9686 0.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 2.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 2.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 2.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 2.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 -0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3234 -0.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3330 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5976 -0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1201 -0.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 -2.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 35 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 39 1 0 0 0 0
+ 5 15 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+44284870
+
+> <PUBCHEM_COMPOUND_CID>
+44284870
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+501
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenyl-propanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-phenylpropanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenylpropanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-oxidanyl-2-phenyl-propanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-phenyl-propionic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H21NO5/c1-17(21,13-5-3-2-4-6-13)16(20)23-11-12-7-9-18(22)10-8-14(19)15(12)18/h2-7,14-15,19,21H,8-11H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MTBGMUGBSOIFQN-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+319.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.35234
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 317 19 817 20 819 21 88 2 320 22 821 23 822 23 816 4 37 12 3
+
+$$$$ +44374459
+ CDK 0422161907
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 7.4817 2.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6036 -2.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 1.8930 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 0.8930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 0.5882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4279 2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0115 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 2.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 0.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 2.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 0.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 2.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 2.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3228 1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2432 -0.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8356 -0.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3452 -0.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 7 2 1 1 0 0 0
+ 2 32 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 5 1
+M END
+> <cdk:Title>
+44374459
+
+> <PUBCHEM_COMPOUND_CID>
+44374459
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+416
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADDzhmAYwCIMQBgCIAiDSCACCAAAkAAAoiAEICMgKNjKAtRiGcQAmwAGYqYfYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+benzoic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+benzoic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H17NO4/c17-13-7-9-16(19)8-6-12(14(13)16)10-20-15(18)11-4-2-1-3-5-11/h1-6,13-14,17H,7-10H2/t13-,14?,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZMLQUVILQALWFC-VQCLRJIVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+275.115758
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H17NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+275.29978
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)COC(=O)C3=CC=CC=C3)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)C3=CC=CC=C3)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+64.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+275.115758
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 315 16 815 17 816 18 817 19 818 20 819 20 87 2 56 11 3
+
+$$$$ +44374601
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 -0.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.0100 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.0100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 0.7052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.6170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.8249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 2.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 2.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0840 -2.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2922 -0.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5568 -0.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0792 -0.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6408 -3.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 1 0 0 0
+ 2 32 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 40 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 41 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 21 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+44374601
+
+> <PUBCHEM_COMPOUND_CID>
+44374601
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+439
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO6/c1-8(15)13(2,18)12(17)20-7-9-3-5-14(19)6-4-10(16)11(9)14/h3,8,10-11,15-16,18H,4-7H2,1-2H3/t8?,10-,11-,13?,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XWDGKNTYBVTEEY-APUQPUHHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2
+
+> <PUBCHEM_EXACT_MASS>
+287.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+287.30894
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+287.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 316 17 318 33 39 2 58 21 6
+
+$$$$ +44559289
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3674 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 3.3897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -0.4347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6691 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -1.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0102 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3424 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9888 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2994 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 1.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 4.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 4.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 1.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7642 -0.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -2.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -2.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -1.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -0.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -1.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.9426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 0.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -0.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8809 -2.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9283 -3.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8039 -3.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4028 -2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7101 -3.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4920 -4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8887 -3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 53 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 26 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 31 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 25 56 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M END
+> <cdk:Title>
+44559289
+
+> <PUBCHEM_COMPOUND_CID>
+44559289
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+742
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]butanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO7/c1-7-14(4)20(25)29-15(5)22(27,13(2)3)21(26)28-12-17-8-10-23-11-9-18(19(17)23)30-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YYQUGDOAQAPTLK-PSNPPMOJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+423.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.49992
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 620 4 69 31 5
+
+$$$$ +71449185
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3788 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6451 -0.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2361 1.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1434 2.9816 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1434 1.9816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1924 1.6726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6046 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1924 3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6732 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4003 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.4374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5472 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7552 -1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1445 1.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6308 1.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 2.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4445 3.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6554 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6270 3.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2932 2.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7865 0.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3797 0.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1669 -0.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6335 -0.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5714 -0.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1487 -1.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8841 -2.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3616 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5162 0.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 37 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 41 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+M END
+> <cdk:Title>
+71449185
+
+> <PUBCHEM_COMPOUND_CID>
+71449185
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+472
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLNjKAlRCHcAAmwAGbmAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-phenylbutanoic acid [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-phenyl-butyric acid [(1S,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO4/c1-2-18(22,14-6-4-3-5-7-14)17(21)23-15-9-11-19-10-8-13(12-20)16(15)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OPPDIFZZBCFSSI-JZXOWHBKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+317.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+317.37952
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OC2CCN3C2C(=CC3)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+317.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 517 19 817 20 819 21 820 22 821 23 822 23 815 3 56 24 5
+
+$$$$ +71449186
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1434 3.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3788 0.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2361 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6451 -0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1434 2.6361 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1434 1.6361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1924 1.3271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1924 2.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6046 2.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6732 2.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4003 0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.7829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5472 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7552 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1445 0.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6308 0.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4445 3.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6554 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 2.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 1.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6270 3.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2932 2.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7865 0.2935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3797 -0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5714 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1669 -1.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6335 -0.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5162 0.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1487 -2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8841 -2.6766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3616 -1.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -4.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 15 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 36 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 16 5 1 1 0 0 0
+ 5 39 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+71449186
+
+> <PUBCHEM_COMPOUND_CID>
+71449186
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+516
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLNjKAlRCHcAAmwAGbmAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-phenylbutanoic acid [(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-phenyl-butyric acid [(1S,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-2-18(22,14-6-4-3-5-7-14)17(21)24-15-9-11-19(23)10-8-13(12-20)16(15)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16+,18-,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IOJAGKJQHGKBCB-GKMDZDJDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OC2CC[N+]3(C2C(=CC3)CO)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)CO)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 518 20 818 21 86 2 320 22 821 23 822 24 823 24 816 5 57 25 5
+
+$$$$ +71458133
+ CDK 0422161907
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1434 3.6361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3788 0.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2361 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6451 -0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0216 -1.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4618 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1434 2.6361 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1434 1.6361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1924 1.3271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1924 2.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6046 2.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0896 1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6732 2.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4003 0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.7829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5472 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6895 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6680 -0.9821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7552 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8742 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6465 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8247 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3143 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9571 -2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2928 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9356 -2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6035 -1.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1445 0.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6308 0.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4445 3.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6554 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 2.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 1.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6270 3.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2932 2.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7865 0.2935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3797 -0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1669 -1.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6335 -0.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5162 0.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1487 -2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8841 -2.6766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3616 -1.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7868 0.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2545 0.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9232 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0173 -0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4140 0.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6321 0.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1217 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5431 -2.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -4.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7069 -0.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1283 -2.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2102 -1.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 18 5 1 1 0 0 0
+ 5 50 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 58 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 37 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 38 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 39 1 0 0 0 0
+ 11 40 1 0 0 0 0
+ 12 41 1 0 0 0 0
+ 12 42 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 43 1 0 0 0 0
+ 13 44 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 45 1 0 0 0 0
+ 16 46 1 0 0 0 0
+ 16 47 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 19 49 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 27 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 24 28 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 25 29 1 0 0 0 0
+ 25 56 1 0 0 0 0
+ 26 30 2 0 0 0 0
+ 26 57 1 0 0 0 0
+ 27 31 2 0 0 0 0
+ 27 32 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 28 61 1 0 0 0 0
+ 29 33 2 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 34 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 35 2 0 0 0 0
+ 32 65 1 0 0 0 0
+ 33 66 1 0 0 0 0
+ 34 36 2 0 0 0 0
+ 34 67 1 0 0 0 0
+ 35 36 1 0 0 0 0
+ 35 68 1 0 0 0 0
+ 36 69 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+71458133
+
+> <PUBCHEM_COMPOUND_CID>
+71458133
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+834
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLJjKAtRCHcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(2S)-2-hydroxy-2-phenyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-phenylbutanoic acid [(7S,8R)-7-[(2S)-2-hydroxy-1-oxo-2-phenylbutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(2S)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-4-oxidanidyl-7-[(2S)-2-oxidanyl-2-phenyl-butanoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-oxidanyl-2-phenyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-phenyl-butyric acid [(7S,8R)-7-[(2S)-2-hydroxy-2-phenyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H33NO7/c1-3-27(32,21-11-7-5-8-12-21)25(30)35-19-20-15-17-29(34)18-16-23(24(20)29)36-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28-,29?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SPSDRMFMSHXJGD-IRNGFQEPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+495.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+495.56412
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)C(CC)(C4=CC=CC=C4)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+495.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+36
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 321 25 821 26 825 29 826 30 827 31 827 32 829 33 830 33 831 34 832 35 834 36 835 36 818 5 522 7 39 37 5
+
+$$$$ +76313095
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.8233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.6922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 -3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9867 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 -2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 -2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 -3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 -3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 -2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 -0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8589 -3.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5934 -2.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1146 -2.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 18 4 1 6 0 0 0
+ 4 52 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 21 6 1 1 0 0 0
+ 6 28 1 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 30 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 27 2 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+76313095
+
+> <PUBCHEM_COMPOUND_CID>
+76313095
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+701
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO7/c1-7-14(4)19(23)29-17-9-11-22(26)10-8-16(18(17)22)12-28-20(24)21(25,13(2)3)15(5)27-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15-,17+,18-,21+,22?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BYULTWMIZDJPPV-OFDFDHQNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+411.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+411.48922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+100
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+411.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 318 4 621 6 59 30 5
+
+$$$$ +76315880
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.5667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.5890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.3440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.8328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1473 -2.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1757 -2.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6748 -2.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5516 -2.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5516 -2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 -2.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9868 -3.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7462 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -3.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 22 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 25 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 26 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 19 1 1 0 0 0
+ 13 34 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 23 1 1 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+76315880
+
+> <PUBCHEM_COMPOUND_CID>
+76315880
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+607
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADzzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIIPYSBAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO4/c1-11-12(2)17(21)24-15-7-9-20-8-6-14(16(15)20)10-23-18(22)19(4,5)13(11)3/h6,11,13,15-16H,2,7-10H2,1,3-5H3/t11-,13+,15+,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PKTONOKIJFFFTO-KSZJFAHPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.5
+
+> <PUBCHEM_EXACT_MASS>
+333.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.42198
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H](C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 19 515 23 56 25 57 26 5
+
+$$$$ +76330453
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 1.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -1.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 1.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -0.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7195 -3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.5156 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.5379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 2.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.3951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -1.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4266 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3925 -3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 3.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 4.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 4.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 4.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 4.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 1.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 0.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -1.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -2.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -1.8443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -1.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -1.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2320 -3.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9914 -3.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5530 -2.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 48 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 23 1 0 0 0 0
+ 5 27 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 24 1 1 0 0 0
+ 17 40 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+76330453
+
+> <PUBCHEM_COMPOUND_CID>
+76330453
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+728
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-4-14-9-12(2)20(25,11-27-13(3)22)19(24)26-10-15-5-7-21-8-6-16(17(15)21)28-18(14)23/h4-5,12,16-17,25H,6-11H2,1-3H3/b14-4+/t12-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KLRFTGKPNAYUMI-QTMWKHJZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(COC(=O)C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(COC(=O)C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 517 24 518 3 69 29 5
+
+$$$$ +76334042
+ CDK 0422161907
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -1.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.2736 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.3446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -2.3231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -3.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 -1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -3.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 -0.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -2.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 -0.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2342 -3.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0161 -3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4128 -3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -1.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4345 -3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 19 4 1 1 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 21 1 0 0 0 0
+ 6 52 1 0 0 0 0
+ 7 20 2 0 0 0 0
+ 22 8 1 6 0 0 0
+ 8 56 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+76334042
+
+> <PUBCHEM_COMPOUND_CID>
+76334042
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KDJGEXAPDZNXSD-KCFAIRMISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.6
+
+> <PUBCHEM_EXACT_MASS>
+413.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.46204
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+131
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 30 59 2 319 4 522 8 6
+
+$$$$ +59827875
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.5496 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.5720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.0832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9792 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5408 -2.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4176 -2.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4176 -2.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -2.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -3.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -2.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 -0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 25 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 26 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+59827875
+
+> <PUBCHEM_COMPOUND_CID>
+59827875
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+644
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPYSBANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO4/c1-5-13-10-12(2)19(3,4)18(22)23-11-14-6-8-20-9-7-15(16(14)20)24-17(13)21/h5-6,15-16H,2,7-11H2,1,3-4H3/b13-5-/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YUVWOFDWHUUFOF-FNZINBBUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+331.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.4061
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 25 57 26 5
+
+$$$$ +91554673
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.5723 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.5946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1473 -2.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 -2.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9868 -3.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7462 -2.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6748 -2.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5516 -2.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5516 -2.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0225 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 25 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 26 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 2 3 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91554673
+
+> <PUBCHEM_COMPOUND_CID>
+91554673
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+644
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPYSBANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO4/c1-5-13-10-12(2)19(3,4)18(22)23-11-14-6-8-20-9-7-15(16(14)20)24-17(13)21/h5-6,15-16H,2,7-11H2,1,3-4H3/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YUVWOFDWHUUFOF-HZPDHXFCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+331.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.4061
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 22 16 25 57 26 5
+
+$$$$ +31745
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9835 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6308 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.0008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.5120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0181 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.4210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0473 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6109 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3658 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0225 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7913 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 42 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 2 3 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+31745
+
+> <PUBCHEM_COMPOUND_CID>
+31745
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+667
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SVCNNZDUGWLODJ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 318 23 18 26 39 27 3
+
+$$$$ +33555
+ CDK 0422161907
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3685 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.2257 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.3467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8428 -1.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5717 -3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3063 -2.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8274 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 25 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+33555
+
+> <PUBCHEM_COMPOUND_CID>
+33555
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+546
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-11(2)18(22,12(3)23-5)17(21)24-10-14-6-8-19-9-7-15(16(14)19)25-13(4)20/h6,11-12,15-16,22H,7-10H2,1-5H3/t12?,15-,16?,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYFHUMUZGWLROC-OTPKUTMYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 17 318 38 38 26 3
+
+$$$$ +43040
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 5.5525 0.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0479 0.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6908 -1.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.7082 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.7082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8615 1.3992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2737 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 1.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0694 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3586 -0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3371 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6478 -1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6263 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9369 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8134 1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2491 1.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 1.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 3.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 3.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9624 2.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4556 0.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0489 -0.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 -1.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 -0.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6732 -0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9509 -0.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3577 -0.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -1.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0340 -1.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6272 -2.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2401 -1.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6468 -1.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.6841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3476 -3.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1295 -3.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5263 -2.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+43040
+
+> <PUBCHEM_COMPOUND_CID>
+43040
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+446
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+pentanoic acid [(7S)-7-(1-oxopentoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+valeric acid [(7S)-7-valeryloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO4/c1-3-5-7-16(20)22-13-14-9-11-19-12-10-15(18(14)19)23-17(21)8-6-4-2/h9,15,18H,3-8,10-13H2,1-2H3/t15-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNPFYZLWVMKCHI-BUSXIPJBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.6
+
+> <PUBCHEM_EXACT_MASS>
+323.209658
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.42716
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.209658
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 56 10 3
+
+$$$$ +72614
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 3.8527 -2.9249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -0.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2032 -2.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 0.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6571 -1.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.6588 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.6811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2510 1.1923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6415 2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -1.2519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0977 -1.2519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2510 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 -1.7407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4043 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -2.2178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3709 -2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1796 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 2.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1052 1.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 3.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5252 3.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5699 3.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7913 3.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2615 2.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6347 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8525 -2.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6495 -2.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 0.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7323 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -2.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7177 -0.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4777 -0.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8630 -2.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0153 -3.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -2.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0191 -1.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5807 -2.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3400 -3.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8021 -2.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 48 1 0 0 0 0
+ 20 5 1 6 0 0 0
+ 5 52 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+72614
+
+> <PUBCHEM_COMPOUND_CID>
+72614
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+639
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CKPJPJSVQMEGBC-SQEGYQCZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+387.144865
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H26ClNO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+387.85514
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(C(C)Cl)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.144865
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+22 1 310 28 517 23 516 4 520 5 69 27 5
+
+$$$$ +107939
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5384 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5395 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.6476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 -2.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 18 4 1 6 0 0 0
+ 4 47 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 1 0 0 0
+ 17 37 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 24 2 3 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+107939
+
+> <PUBCHEM_COMPOUND_CID>
+107939
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+656
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/t11-,14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PLGBHVNNYDZWGZ-SVYPQVFCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 57 2 320 24 118 4 68 26 59 27 5
+
+$$$$ +119052
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 5.8324 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2229 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6248 0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7806 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0487 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3569 2.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0391 -1.1992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2229 1.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9629 -0.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9599 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5548 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4909 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5391 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0705 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7802 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4758 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5717 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5731 -2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4909 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.6169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1248 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3143 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9319 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9999 1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5357 -1.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3254 1.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4964 2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1444 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4261 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5391 -2.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1379 -2.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5158 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5593 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6956 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0636 -0.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9491 0.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0798 0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7029 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1014 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3101 -0.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4632 -0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7154 -3.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7527 -3.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 11 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 22 5 1 1 0 0 0
+ 5 48 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 6 0 0 0
+ 11 19 1 6 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 18 2 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+119052
+
+> <PUBCHEM_COMPOUND_CID>
+119052
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+687
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbMAPY7HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13+,14+,17+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XCEPKQNOWNOSFH-CGPXFRKCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2(O1)CC(=C)C(C(=O)OCC3=CCN4C3C(CC4)OC2=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 610 27 611 19 622 5 58 26 6
+
+$$$$ +119390
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5652 0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3160 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4634 -2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.6458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.3368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.9724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -1.9510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6482 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5437 -0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2022 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7956 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 1.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0015 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1504 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6715 0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0589 -2.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8409 -2.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2375 -1.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9370 -0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0096 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6129 -2.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3948 -2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1037 0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7300 -0.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3341 -3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3815 -4.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2570 -4.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 21 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 29 1 0 0 0 0
+ 8 20 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 28 2 3 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+119390
+
+> <PUBCHEM_COMPOUND_CID>
+119390
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+745
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [7-(2-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AABILZKQMVKFHP-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+427.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.48862
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+120
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 31 311 32 319 20 39 2 322 42 323 28 1
+
+$$$$ +148316
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 2.3601 -3.2906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2945 -1.2553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 1.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.9816 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.9816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 1.6726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3160 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 1.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 0.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 -2.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -2.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4194 0.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 9 3 1 6 0 0 0
+ 3 16 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 30 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 31 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 25 46 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 47 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 48 1 0 0 0 0
+M END
+> <cdk:Title>
+148316
+
+> <PUBCHEM_COMPOUND_CID>
+148316
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+639
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAGAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgIAAAAADD7hmCYwCIMABACIAiDSCACCAAAkBQAIiAEICsgKJjKBtxiHMQAmwAGYqYfYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chlorobenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-chlorobenzoic acid [(7R,8R)-7-[(4-chlorophenyl)-oxomethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chlorobenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(4-chlorophenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chloranylbenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-chlorobenzoic acid [(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H19Cl2NO4/c23-17-5-1-14(2-6-17)21(26)28-13-16-9-11-25-12-10-19(20(16)25)29-22(27)15-3-7-18(24)8-4-15/h1-9,19-20H,10-13H2/t19-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UVQGGWXPRUXXSY-WOJBJXKFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4.4
+
+> <PUBCHEM_EXACT_MASS>
+431.069113
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H19Cl2NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+432.29656
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+431.069113
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 19 817 20 819 22 820 23 821 24 821 25 822 26 823 26 824 27 825 28 827 29 828 29 89 3 68 30 5
+
+$$$$ +148317
+ CDK 0422161907
+
+ 72 75 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -0.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9637 -2.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0074 -3.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3204 0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6061 -2.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9418 -0.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 3.2492 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 2.2492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5306 1.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9428 2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0115 2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6036 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3169 -1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6741 0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9632 -0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6547 -3.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0292 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0098 1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9382 -3.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2524 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4828 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 1.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 3.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 4.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 4.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6315 2.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 0.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5414 0.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2100 -0.7841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9028 -1.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4815 0.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0650 -3.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4631 -4.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2443 -3.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9003 -2.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4228 -3.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1582 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5991 2.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8172 2.4532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4204 1.6713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4768 -2.8065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5242 -3.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3997 -3.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6631 -2.1308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4450 -2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8417 -1.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13 1 1 6 0 0 0
+ 1 20 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 20 2 0 0 0 0
+ 4 22 2 0 0 0 0
+ 5 26 1 0 0 0 0
+ 5 34 1 0 0 0 0
+ 6 27 1 0 0 0 0
+ 6 35 1 0 0 0 0
+ 7 28 1 0 0 0 0
+ 7 36 1 0 0 0 0
+ 8 31 1 0 0 0 0
+ 8 37 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 9 38 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 10 39 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 40 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 14 43 1 0 0 0 0
+ 15 44 1 0 0 0 0
+ 15 45 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 17 47 1 0 0 0 0
+ 18 48 1 0 0 0 0
+ 19 49 1 0 0 0 0
+ 19 50 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 24 52 1 0 0 0 0
+ 25 29 2 0 0 0 0
+ 25 30 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 28 2 0 0 0 0
+ 29 32 1 0 0 0 0
+ 29 53 1 0 0 0 0
+ 30 31 2 0 0 0 0
+ 30 54 1 0 0 0 0
+ 31 33 1 0 0 0 0
+ 32 33 2 0 0 0 0
+ 34 55 1 0 0 0 0
+ 34 56 1 0 0 0 0
+ 34 57 1 0 0 0 0
+ 35 58 1 0 0 0 0
+ 35 59 1 0 0 0 0
+ 35 60 1 0 0 0 0
+ 36 61 1 0 0 0 0
+ 36 62 1 0 0 0 0
+ 36 63 1 0 0 0 0
+ 37 64 1 0 0 0 0
+ 37 65 1 0 0 0 0
+ 37 66 1 0 0 0 0
+ 38 67 1 0 0 0 0
+ 38 68 1 0 0 0 0
+ 38 69 1 0 0 0 0
+ 39 70 1 0 0 0 0
+ 39 71 1 0 0 0 0
+ 39 72 1 0 0 0 0
+M END
+> <cdk:Title>
+148317
+
+> <PUBCHEM_COMPOUND_CID>
+148317
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+839
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYyDoMABACIAiDSCACCCAAkIAAAiAEOiMgPJzKEtRqHMSInwBWaqYfa7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3,4,5-trimethoxybenzoic acid [(7R,8R)-7-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3,4,5-trimethoxyphenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3,4,5-trimethoxybenzoic acid [(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H33NO10/c1-32-20-11-17(12-21(33-2)25(20)36-5)27(30)38-15-16-7-9-29-10-8-19(24(16)29)39-28(31)18-13-22(34-3)26(37-6)23(14-18)35-4/h7,11-14,19,24H,8-10,15H2,1-6H3/t19-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AJFKVHZDMYZEKR-NTKDMRAZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3
+
+> <PUBCHEM_EXACT_MASS>
+543.210446
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H33NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+543.56232
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CCN3C2C(CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+543.210446
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+39
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 1 612 40 521 23 821 24 823 27 824 26 825 29 825 30 826 28 827 28 829 32 830 31 831 33 832 33 8
+
+$$$$ +148318
+ CDK 0422161907
+
+ 54 59 0 0 0 0 0 0 0 0999 V2000
+ 6.2304 2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7676 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0964 4.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1670 -0.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6407 3.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6407 1.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6020 -4.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0016 -3.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7817 3.6858 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4508 2.9426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3644 3.3494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2599 4.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2817 4.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9516 2.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8746 3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9794 2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3567 1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0964 3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9625 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1727 -0.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9625 1.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5835 -1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6945 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6945 1.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9887 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5892 -1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3995 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4052 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2244 2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7398 -4.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0188 2.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3320 2.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8799 4.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3247 4.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4733 5.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7153 4.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6819 3.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2684 3.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5187 1.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7866 0.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8713 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 3.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4255 1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 0.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6052 -2.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3380 -0.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3835 -1.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6852 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6852 2.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2784 -4.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1032 -5.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 18 2 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 24 1 0 0 0 0
+ 5 32 1 0 0 0 0
+ 6 26 1 0 0 0 0
+ 6 32 1 0 0 0 0
+ 7 29 1 0 0 0 0
+ 7 33 1 0 0 0 0
+ 8 30 1 0 0 0 0
+ 8 33 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 34 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 27 2 0 0 0 0
+ 23 28 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 28 31 2 0 0 0 0
+ 28 49 1 0 0 0 0
+ 29 30 2 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 50 1 0 0 0 0
+ 32 51 1 0 0 0 0
+ 32 52 1 0 0 0 0
+ 33 53 1 0 0 0 0
+ 33 54 1 0 0 0 0
+M END
+> <cdk:Title>
+148318
+
+> <PUBCHEM_COMPOUND_CID>
+148318
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+801
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWJEiAAwYAAAAAAQAEgBQAAAHgAAAAAADDzhmAcwDoMABACIAiDSCACCCAAkIAAIiAEOiMgfJjKEtRqnMSImwBGeqYfa7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(1,3-benzodioxole-5-carbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+1,3-benzodioxole-5-carboxylic acid [(7R,8R)-7-[1,3-benzodioxol-5-yl(oxo)methoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(1,3-benzodioxole-5-carbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(1,3-benzodioxol-5-ylcarbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+piperonylic acid [(7R,8R)-7-piperonyloyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H21NO8/c26-23(14-1-3-17-20(9-14)31-12-29-17)28-11-16-5-7-25-8-6-19(22(16)25)33-24(27)15-2-4-18-21(10-15)32-13-30-18/h1-5,9-10,19,22H,6-8,11-13H2/t19-,22-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ABWRNWMKRARKOX-DENIHFKCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+451.126717
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H21NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+451.42544
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6
+
+> <PUBCHEM_CACTVS_TPSA>
+92.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+451.126717
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 34 619 21 819 22 821 24 822 25 823 27 823 28 824 26 825 26 827 29 828 31 829 30 830 31 8
+
+$$$$ +148326
+ CDK 0422161907
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 3.0804 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 2.0804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5306 1.7714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9428 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0115 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3169 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6491 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9597 -3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6061 -2.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9382 -3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4828 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 1.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 3.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6315 2.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 0.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6201 -0.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0268 0.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0424 -2.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7095 -1.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5457 -3.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2127 -2.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1308 -3.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 30 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 31 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 32 1 0 0 0 0
+ 8 33 1 0 0 0 0
+ 9 34 1 0 0 0 0
+ 9 35 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 2 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+M END
+> <cdk:Title>
+148326
+
+> <PUBCHEM_COMPOUND_CID>
+148326
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+604
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwCIMABACIAiDSCACCAAAgAAAIiAEIAIgKJDKAtRCHMAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(7R,8R)-7-(1-oxo-2-phenylethoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(2-phenylethanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H25NO4/c26-22(15-18-7-3-1-4-8-18)28-17-20-11-13-25-14-12-21(24(20)25)29-23(27)16-19-9-5-2-6-10-19/h1-11,21,24H,12-17H2/t21-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QIXPMPOCCAHOQR-ZJSXRUAMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3
+
+> <PUBCHEM_EXACT_MASS>
+391.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+391.4596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+391.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 617 19 817 20 819 22 820 23 821 24 821 25 822 26 823 26 824 27 825 28 827 29 828 29 86 30 5
+
+$$$$ +153499
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.2808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8326 -2.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2956 -0.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9766 -2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -3.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -2.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3405 -2.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 47 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+153499
+
+> <PUBCHEM_COMPOUND_CID>
+153499
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+613
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FLUOSFVUPTUYEX-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 36 316 37 317 23 37 25 38 26 3
+
+$$$$ +156006
+ CDK 0422161907
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.2257 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3278 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 47 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+156006
+
+> <PUBCHEM_COMPOUND_CID>
+156006
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RKDOFSJTBIDAHX-OFSOMGBPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+341.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.39938
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 619 4 68 25 5
+
+$$$$ +156038
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 0.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 2.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 -0.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.8044 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.1373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.6373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 -0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -1.1373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 1.3627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.3025 -2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 1.8627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3068 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7289 -2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2987 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5658 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1960 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8491 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7829 -2.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -3.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6581 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6678 0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2693 -0.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4168 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1463 1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2210 -2.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3733 -3.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2368 -3.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2447 -2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9163 -2.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3527 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -0.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9670 -0.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7264 -0.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1647 -0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3564 1.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5971 1.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0356 0.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8716 0.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 3 26 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 54 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 5 64 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 26 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 29 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 30 1 0 0 0 0
+ 24 31 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 29 63 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+M END
+> <cdk:Title>
+156038
+
+> <PUBCHEM_COMPOUND_CID>
+156038
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+778
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPPSDVYCCOJJIB-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 311 12 323 29 318 4 320 5 3
+
+$$$$ +156169
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.7217 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.7440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.6778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.6778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9766 -2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1299 -0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2956 -0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1422 -2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -3.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 23 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 24 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 25 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+M END
+> <cdk:Title>
+156169
+
+> <PUBCHEM_COMPOUND_CID>
+156169
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAHUAAGwACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9?,10?,11?,13-,14-,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GFXWTYYPYYHXDK-GLDVEYQJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+323.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.3841
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+8
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 33 315 34 316 35 319 38 37 24 58 25 5
+
+$$$$ +156170
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8571 -2.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 3.4330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.4611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.9611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.2460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.3799 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.2460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 0.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.1698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2569 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9689 2.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 2.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 4.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 2.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 1.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2060 -1.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2883 -0.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7973 -1.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 0.3785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 1.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0910 -2.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5940 -2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4410 -2.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6679 -1.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1759 -1.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6422 -2.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3378 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6198 -3.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 18 2 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 48 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+M END
+> <cdk:Title>
+156170
+
+> <PUBCHEM_COMPOUND_CID>
+156170
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAHUAAH4ACYIAPYbgxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PDQYTWFUGHCZNA-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+323.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.3841
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 33 315 34 316 35 319 38 37 24 38 25 3
+
+$$$$ +156778
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3889 -1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7212 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6166 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5364 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7642 -1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1318 -2.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9138 -2.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3105 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2233 -0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7445 0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0100 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9470 -3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7290 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1257 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1767 0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8030 -0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1473 -2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 47 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 48 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 52 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 26 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M END
+> <cdk:Title>
+156778
+
+> <PUBCHEM_COMPOUND_CID>
+156778
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+573
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IHRIHUJNKKMIDN-YYGKBEQOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 519 5 69 26 5
+
+$$$$ +157017
+ CDK 0422161907
+
+ 69 71 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -0.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -1.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2941 -2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7210 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 3.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 0.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.4770 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.8099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.3099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.8099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2818 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5870 -1.5170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 0.1901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0139 1.6901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8799 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.1901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0480 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4062 -0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1387 -3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4744 2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7891 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9688 -1.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -2.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -2.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 0.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 1.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5243 -1.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3180 -2.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6160 2.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4374 1.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7618 -1.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9140 -0.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0505 -0.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -1.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1336 -2.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5398 -3.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2992 -3.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7376 -3.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 3.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 3.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9823 2.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1188 2.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9665 1.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1902 0.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6286 -0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3880 0.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4769 0.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1594 1.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 54 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 4 55 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 5 30 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 68 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 69 1 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 30 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 35 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 1 0 0 0
+ 14 15 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 23 30 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 29 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 32 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 33 1 0 0 0 0
+ 27 34 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 31 56 1 0 0 0 0
+ 31 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+ 34 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+M END
+> <cdk:Title>
+157017
+
+> <PUBCHEM_COMPOUND_CID>
+157017
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+874
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3/t13?,15-,16-,17?,21?,22?,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZMTPMWQLYFVWSP-YHWJFGDTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+485.226096
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+485.5247
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+163
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+485.226096
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 35 513 36 521 25 323 46 324 27 326 49 319 3 3
+
+$$$$ +158192
+ CDK 0422161907
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2593 -0.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2071 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8320 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6735 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1213 -0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3716 -1.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4888 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9142 -2.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4659 -0.6510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2071 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3898 -1.0336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8801 -2.0652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9659 0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6980 2.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8320 1.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3396 -2.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0949 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9238 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3801 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6452 -1.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8515 -2.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0092 -1.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1190 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7907 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1230 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0550 1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7202 -2.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3126 -2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9591 -2.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5584 2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7295 1.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6288 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9104 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3044 -3.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9508 -3.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5432 -3.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5391 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3593 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2463 -2.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9893 0.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9587 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 13 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 14 4 1 6 0 0 0
+ 4 47 1 0 0 0 0
+ 5 23 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 6 15 2 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 18 1 1 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 32 1 1 0 0 0
+ 17 19 1 0 0 0 0
+ 17 33 1 1 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 26 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <cdk:Title>
+158192
+
+> <PUBCHEM_COMPOUND_CID>
+158192
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+722
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEiQAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO7/c1-10-18(26-10)8-17(9-24-17)16(2,22)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10-,12+,13+,16-,17-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LTFQUYMOUGXPEW-SAUXSIBXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+365.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.37772
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2(O1)CC3(CO3)C(C(=O)OCC4=CCN5C4C(CC5)OC2=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 11 312 18 516 32 517 33 59 2 614 4 6
+
+$$$$ +162662
+ CDK 0422161907
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
+ 5.1924 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6878 0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5451 1.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3306 -0.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2232 -1.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5804 -0.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4524 3.3532 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9125 -0.8837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4524 2.3532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5014 2.0442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9136 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5014 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3987 2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3987 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9823 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7093 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2142 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9985 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9770 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2877 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6448 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2662 -1.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6233 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9340 -0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4535 1.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6618 1.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4528 3.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4528 2.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7536 4.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9644 3.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9360 3.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1476 4.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6023 2.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0955 1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6888 0.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5122 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0116 -1.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 -2.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8736 -1.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4522 1.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4588 -2.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0374 0.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 20 2 0 0 0 0
+ 4 22 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 10 2 0 0 0 0
+ 7 11 1 0 0 0 0
+ 8 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 27 2 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 29 2 0 0 0 0
+ 25 30 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 47 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 49 1 0 0 0 0
+ 30 32 2 0 0 0 0
+ 30 50 1 0 0 0 0
+ 31 33 2 0 0 0 0
+ 31 51 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 52 1 0 0 0 0
+M CHG 1 5 -1
+M CHG 1 7 -1
+M CHG 1 10 1
+M CHG 1 11 1
+M END
+> <cdk:Title>
+162662
+
+> <PUBCHEM_COMPOUND_CID>
+162662
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+803
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7PAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAEAAAADDzhmAYwyIMQRACJAiTSSwCCAAAkAgAoiAEIbMoKJjKAtZmHMQBmwAGY6YfY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-nitrobenzoic acid [7-[(4-nitrophenyl)-oxomethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(4-nitrophenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-nitrobenzoic acid [7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H19N3O8/c26-21(14-1-5-17(6-2-14)24(28)29)32-13-16-9-11-23-12-10-19(20(16)23)33-22(27)15-3-7-18(8-4-15)25(30)31/h1-9,19-20H,10-13H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GTRITHBPPJIKNF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+453.117215
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H19N3O8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+453.40156
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+148
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+453.117215
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 34 313 35 321 23 821 24 823 26 824 27 825 29 825 30 826 28 827 28 829 31 830 32 831 33 832 33 8
+
+$$$$ +165417
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.1049 0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6449 -0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2620 -0.9454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0571 -2.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3922 0.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8100 -2.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5110 -1.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9516 2.8780 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9516 1.9003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1049 1.4115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4103 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9317 3.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7983 1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8871 3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1049 -1.5215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9516 -1.0327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.2582 -1.0327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4954 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7983 -1.5215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7983 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2582 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1049 -2.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9516 -0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5511 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6449 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2248 -2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9516 1.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2983 1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9368 2.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9591 1.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1460 3.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3791 3.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3688 -1.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4238 3.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6452 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4886 -0.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1154 2.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1877 0.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5862 -0.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4849 -2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1049 -3.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7249 -2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5716 -0.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9516 0.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3316 -0.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1955 -1.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9892 -2.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7169 -1.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8692 -2.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7327 -2.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6560 -2.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3716 -3.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 51 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 24 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 18 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 23 1 1 0 0 0
+ 16 36 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+165417
+
+> <PUBCHEM_COMPOUND_CID>
+165417
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+635
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KWEQCWXCFQWUQU-AUBWXPIGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 515 33 316 23 517 24 319 26 39 27 3
+
+$$$$ +165551
+ CDK 0422161907
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 5.3415 1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4271 0.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1562 -0.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8292 -1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2569 1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4658 0.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4448 -2.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8090 1.4893 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6180 0.9015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4271 1.4893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.1180 2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1180 2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0063 0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3084 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3143 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6875 0.5901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0922 -0.3243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2016 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1777 -0.7290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2771 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8199 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5131 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0249 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6785 -1.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8166 2.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7736 2.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1828 3.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5116 2.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7245 2.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0532 3.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6952 1.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4403 0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3644 2.5787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 2.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6356 1.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9499 -0.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6786 0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6233 -0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8361 -1.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3622 -0.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2090 1.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6097 0.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8014 -1.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6032 -0.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2484 -0.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1419 -1.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9890 -2.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2152 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4366 2.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8146 2.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1966 2.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 42 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 26 1 0 0 0 0
+ 22 27 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+165551
+
+> <PUBCHEM_COMPOUND_CID>
+165551
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+778
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAAD1zhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYIoQQHUAAH4ACbMAP6bggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H26NO7/c1-5-18-11(2)17(3,27-16(18)23)14(21)25-10-12-6-8-20(4)9-7-13(19(12,20)24)26-15(18)22/h6,11,13,24H,5,7-10H2,1-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZNDNHSZHGPQSBN-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+380.170927
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H26NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+380.41224
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+380.170927
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 317 22 318 39 39 2 320 26 38 15 3
+
+$$$$ +167211
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6689 -1.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2612 -1.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8607 -0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3329 -1.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7396 -0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2223 -2.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+167211
+
+> <PUBCHEM_COMPOUND_CID>
+167211
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+470
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbutyric acid [(7R,8R)-7-isovaleryloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,12-13,15,18H,6-11H2,1-4H3/t15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QXPBAAIJYQWSAO-CRAIPNDOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+323.209658
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.42716
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.209658
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 24 5
+
+$$$$ +169196
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 5.4220 2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5241 -3.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6473 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7750 -2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6588 3.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7832 3.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7358 2.9775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.3806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3143 2.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2510 -2.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 -0.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5940 -3.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4410 -3.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6679 -2.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4545 -2.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2444 -2.8694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0956 -3.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0166 0.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4530 1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0248 -3.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 38 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 56 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 1 0 0 0
+ 17 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 6 0 0 0
+ 19 42 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+169196
+
+> <PUBCHEM_COMPOUND_CID>
+169196
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+660
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAHwACbMAP6bhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H30NO6/c1-11(2)15-12(3)18(4,23)17(22)25-10-13-6-8-20(5)9-7-14(19(13,20)24)26-16(15)21/h6,11-12,14-15,23-24H,7-10H2,1-5H3/q+1/t12-,14+,15+,18+,19-,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LCOIDUGPENFNRP-DMYWNUKNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+368.207313
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H30NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+368.4446
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@H](C(=O)O[C@@H]2CC[N@+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C)C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+368.207313
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 617 21 519 23 620 5 57 14 59 27 6
+
+$$$$ +169779
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 4.2176 0.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.2854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5395 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5384 3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.6476 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -2.1364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1583 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5254 3.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9186 3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8000 0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1299 -1.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7879 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3894 -2.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0225 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 38 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 22 1 0 0 0 0
+ 5 54 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+169779
+
+> <PUBCHEM_COMPOUND_CID>
+169779
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+688
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAHwACbMAP47HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h6,13,15,23-24H,2,5,7-11H2,1,3-4H3/q+1/t13?,15-,18?,19?,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NJNQFHVIXUJHSN-FBHNOXKOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+366.191663
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+366.42872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)O)C)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+366.191663
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 318 41 322 25 37 14 39 27 5
+
+$$$$ +179107
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 3.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6724 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4330 -3.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.7312 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.7312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.4222 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.6878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6212 -2.1449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0832 -2.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6229 -3.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4292 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0832 -2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 1.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1186 -0.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4868 -1.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7945 -2.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9302 -1.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0639 -1.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0822 -2.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4632 -2.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0843 -3.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 23 1 0 0 0 0
+ 6 26 1 0 0 0 0
+ 6 27 1 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+179107
+
+> <PUBCHEM_COMPOUND_CID>
+179107
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+772
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIEAAAAAAAAAAAQAAAAAAAAHgAEBAAADTzhgAYCCAMQBACIAiDSCACACAAgIAAgCAEIAEgCBBIAgQAHEAAGwACYAQPTQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [7-[[(3,5-dimethyl-2-oxo-3H-furan-4-yl)-oxomethyl]dioxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(3,5-dimethyl-2-oxidanylidene-3H-furan-4-yl)carbonylperoxymethyl]-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [7-[(2-keto-3,5-dimethyl-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO8/c1-5-11(2)18(22)28-15-7-9-21(25)8-6-14(17(15)21)10-26-29-20(24)16-12(3)19(23)27-13(16)4/h6,11-12,15,17H,5,7-10H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JFRJYXOOUABEPQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+409.173667
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.43028
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.173667
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 311 31 319 41 39 2 325 50 3
+
+$$$$ +180203
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.7734 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.8015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.3015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.0395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.9056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.9056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8707 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 2.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 1.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2510 -1.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 -0.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0166 0.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4530 1.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.5843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0193 -3.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4726 -2.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7510 -2.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 49 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+180203
+
+> <PUBCHEM_COMPOUND_CID>
+180203
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+573
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-9(2)12-14(19)17(3,22)16(21)23-8-10-4-6-18-7-5-11(13(10)18)24-15(12)20/h4,9,11-14,19,22H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KPTUMNASMZDHPX-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 18 317 3 319 4 38 12 39 10 3
+
+$$$$ +180509
+ CDK 0422161907
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9305 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4259 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5088 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5733 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 1.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7441 1.1688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1563 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9520 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2197 -1.1404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4569 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2412 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1479 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1982 -1.3467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7578 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0629 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8660 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3776 -2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9618 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6959 0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9962 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2071 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8450 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3382 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9314 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8856 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1695 -1.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7618 -1.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7841 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8703 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4736 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3437 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2192 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1718 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3275 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2801 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4046 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0152 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7712 -2.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5066 -2.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9841 -1.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 -0.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1155 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 53 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 22 1 0 0 0 0
+ 5 60 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 61 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+180509
+
+> <PUBCHEM_COMPOUND_CID>
+180509
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+630
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H33NO7/c1-12(2)20(26,13(3)22)18(24)27-11-14-6-8-21-9-7-15(17(14)21)28-16(23)10-19(4,5)25/h6,12-13,15,17,22,25-26H,7-11H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+COXZBOZLTKZNDP-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+399.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.47852
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 317 3 322 5 39 13 3
+
+$$$$ +181267
+ CDK 0422161907
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 5.2229 0.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1229 2.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8324 -2.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6248 -0.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7806 -0.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0487 -1.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 2.8662 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3569 1.8944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2229 1.3944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5548 2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9599 2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0705 1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4909 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8983 3.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0391 -1.5198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4758 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9629 -1.1371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5391 -2.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4909 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7802 -0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5731 -2.6446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5717 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3143 -3.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1248 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7896 1.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1444 3.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4261 3.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3254 1.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4964 2.3723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5158 1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5593 2.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3597 4.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4842 4.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4368 3.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6956 0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5357 -1.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5391 -3.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1379 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0153 3.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7029 -0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1014 0.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0115 -3.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0636 -0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9491 0.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0798 0.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7154 -3.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1538 -4.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9132 -3.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3101 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4632 -1.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 42 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 1 0 0 0 0
+ 6 55 1 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 17 2 0 0 0 0
+ 14 20 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+181267
+
+> <PUBCHEM_COMPOUND_CID>
+181267
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+738
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbMAP47HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-11-9-18(12(2)27-18)16(22)26-14-6-8-20(4)7-5-13(19(14,20)24)10-25-15(21)17(11,3)23/h5,11-12,14,23-24H,6-10H2,1-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FDEKCTMQCUNCFJ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.5
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 316 19 318 24 39 2 322 25 323 6 38 15 3
+
+$$$$ +181871
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3291 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7879 -1.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3894 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 51 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 22 1 1 0 0 0
+ 14 34 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 6 0 0 0
+ 16 35 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+181871
+
+> <PUBCHEM_COMPOUND_CID>
+181871
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h5,11-12,14-15,22H,4,6-10H2,1-3H3/t11-,12+,14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RRIMIQDGHHBXCP-BXPDPKNNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 22 516 20 618 3 57 25 58 26 5
+
+$$$$ +181990
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.5197 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2504 -2.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4719 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8070 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9258 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3665 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5197 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8252 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3466 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3019 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9102 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3665 -1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5197 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5060 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7131 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3516 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3739 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5608 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7939 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0600 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5302 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9034 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1212 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9182 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0010 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1992 -1.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9691 -2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9864 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7464 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0676 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0677 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9445 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6061 -2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -0.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 -0.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 -1.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0708 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 19 4 1 1 0 0 0
+ 4 52 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 18 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M END
+> <cdk:Title>
+181990
+
+> <PUBCHEM_COMPOUND_CID>
+181990
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+604
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-18(23)9-11(2)17(3,22)15(20)24-10-12-5-7-19-8-6-13(14(12)19)25-16(18)21/h5,11,13-14,22-23H,4,6-10H2,1-3H3/t11-,13-,14-,17+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QZJRTVIGIAAJPX-GPBKISAOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 515 3 519 4 58 26 59 27 5
+
+$$$$ +182761
+ CDK 0422161907
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 2.0933 -1.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9896 -0.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4847 0.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3497 -1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2278 2.4062 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.2278 1.4062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1740 1.1015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7024 -1.2207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1740 2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7576 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2768 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2768 2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4945 -0.2426 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8364 -1.7207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6890 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9678 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6806 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2024 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1636 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7319 -2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2289 0.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5743 0.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7114 3.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9230 3.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 1.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5289 3.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7398 3.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3156 -0.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0429 -2.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0690 1.9062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9894 -0.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 0.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6655 -2.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5124 -2.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7394 -1.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6244 0.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5785 0.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7029 0.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1153 -2.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6671 -3.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3485 -2.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0914 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 45 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 16 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+182761
+
+> <PUBCHEM_COMPOUND_CID>
+182761
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADzzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAGUAAH4ACYIAPbQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3,4-trimethyl-5-oxo-3-oxolanecarboxylic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+5-keto-2,3,4-trimethyl-tetrahydrofuran-3-carboxylic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZUGXHQOKJKNPFK-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+309.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+309.35752
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+309.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 31 315 32 37 23 38 24 39 18 3
+
+$$$$ +186182
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7730 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5203 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2548 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7760 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 33 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 36 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 22 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <cdk:Title>
+186182
+
+> <PUBCHEM_COMPOUND_CID>
+186182
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+424
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiBCGACAAAAgAAAACIAIAAkCBAIAoQANEAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-ethylcarbamic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-ethylcarbamic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23N3O4/c1-3-15-13(18)20-9-10-5-7-17-8-6-11(12(10)17)21-14(19)16-4-2/h5,11-12H,3-4,6-9H2,1-2H3,(H,15,18)(H,16,19)/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UCHWCYVPBWVWCN-VXGBXAGGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+297.168856
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23N3O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.35012
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OCC1=CCN2C1C(CC2)OC(=O)NCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC
+
+> <PUBCHEM_CACTVS_TPSA>
+79.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.168856
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 68 22 5
+
+$$$$ +186973
+ CDK 0422161907
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7911 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5731 -1.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9698 -1.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 5 29 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 18 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+M END
+> <cdk:Title>
+186973
+
+> <PUBCHEM_COMPOUND_CID>
+186973
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+317
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiBCGACAAAAgAAAACIAIAAkCBAIAoQANEAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-ethylcarbamic acid [(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-ethylcarbamic acid [(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H20N2O3/c1-3-13-12(15)17-10-5-7-14-6-4-9(8-16-2)11(10)14/h4,10-11H,3,5-8H2,1-2H3,(H,13,15)/t10-,11-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YSEQQTYXFLNJMC-GHMZBOCLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+240.147393
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H20N2O3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+240.2988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OC1CCN2C1C(=CC2)COC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC
+
+> <PUBCHEM_CACTVS_TPSA>
+50.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+240.147393
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 18 5
+
+$$$$ +186974
+ CDK 0422161907
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 -0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 1.2384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 0.9337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 -0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 28 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 29 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 17 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+M END
+> <cdk:Title>
+186974
+
+> <PUBCHEM_COMPOUND_CID>
+186974
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+304
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQCAAADDzhgAYCCAPABgCIAiBCGACAAAAgAAAACIAIAAkCFAIAoQAMUAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-ethylcarbamic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-ethylcarbamic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C11H18N2O3/c1-2-12-11(15)16-7-8-3-5-13-6-4-9(14)10(8)13/h3,9-10,14H,2,4-7H2,1H3,(H,12,15)/t9-,10-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YQDTUYLCYVRLPO-NXEZZACHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.5
+
+> <PUBCHEM_EXACT_MASS>
+226.131742
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C11H18N2O3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+226.27222
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+61.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+226.131742
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 56 17 6
+
+$$$$ +186977
+ CDK 0422161907
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 4.7659 0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2614 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5277 -0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1186 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3443 -2.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9042 -1.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8397 -2.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0260 2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0260 1.4293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0749 1.1203 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4872 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0749 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5558 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2829 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.9897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.9408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.5720 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5506 -1.1889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.5291 -1.3951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8389 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7568 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1969 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0271 0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6760 0.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3271 3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5380 3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5096 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7212 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1758 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6691 0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2623 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6010 -1.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2382 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0195 -1.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6214 -0.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3608 -1.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3781 -3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 -3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2996 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0670 -1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3634 -0.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8846 0.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1501 -0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6584 -1.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6110 -0.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7354 -0.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8058 -2.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4464 -2.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 47 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 23 1 0 0 0 0
+ 6 55 1 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 56 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+186977
+
+> <PUBCHEM_COMPOUND_CID>
+186977
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+623
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2,3-dihydroxy-2-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-methylbutanoic acid [7-(2,3-dihydroxy-2-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2,3-dihydroxy-2-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[2-methyl-2,3-bis(oxidanyl)butanoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methyl-butyric acid [7-(2,3-dihydroxy-2-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO8/c1-10(20)17(3,24)15(22)26-9-12-5-7-19-8-6-13(14(12)19)27-16(23)18(4,25)11(2)21/h5,10-11,13-14,20-21,24-25H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UJQDNGKSUNXWNL-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.5
+
+> <PUBCHEM_EXACT_MASS>
+387.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+387.42476
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 311 29 319 18 320 39 323 21 324 43 3
+
+$$$$ +186980
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7676 0.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0568 -0.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6504 -1.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8980 -2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2448 -0.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7660 0.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0314 -0.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9289 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6634 -0.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1846 -0.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+186980
+
+> <PUBCHEM_COMPOUND_CID>
+186980
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+557
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-acetyloxy-2-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-acetoxy-2-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-5-17(4,24-12(3)20)16(21)22-10-13-6-8-18-9-7-14(15(13)18)23-11(2)19/h6,14-15H,5,7-10H2,1-4H3/t14-,15-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AWAOCQDSVMJVHN-BLBXNVQISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 617 3 38 25 5
+
+$$$$ +187805
+ CDK 0422161907
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1660 0.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3674 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.5023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3685 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.0131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1666 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6956 1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0102 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2425 2.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4036 2.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1487 1.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4209 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2029 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5996 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 27 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 28 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 28 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+M END
+> <cdk:Title>
+187805
+
+> <PUBCHEM_COMPOUND_CID>
+187805
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+731
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetoxy-2-(1-acetoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoic acid (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-acetoxy-2-(1-acetoxyethyl)-3-methyl-butyric acid (7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO8/c1-12(2)21(30-16(6)25,13(3)28-14(4)23)20(26)27-11-17-7-9-22-10-8-18(19(17)22)29-15(5)24/h7,12-13,18-19H,8-11H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYONALXCVNWJX-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+425.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+425.47274
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+425.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 310 14 318 21 320 25 3
+
+$$$$ +188435
+ CDK 0422161907
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0906 2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.6598 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2406 0.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7507 -0.2030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4068 -0.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6117 1.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3345 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4207 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3021 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8302 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1558 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9090 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4255 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3257 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2994 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8087 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6834 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7182 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2599 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3450 1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9060 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7233 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4056 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5743 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3872 -1.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2438 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6051 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4802 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5338 -1.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9436 -0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 21 2 0 0 0 0
+ 5 24 2 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 18 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 19 1 6 0 0 0
+ 8 25 1 0 0 0 0
+ 9 20 1 6 0 0 0
+ 9 21 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 6 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 22 2 0 0 0 0
+ 15 23 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+M END
+> <cdk:Title>
+188435
+
+> <PUBCHEM_COMPOUND_CID>
+188435
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+617
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h4,11,13,15H,5-10H2,1-3H3/t11-,13-,15-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KOYQLXLYMDNSGL-RUUWIURISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 612 29 67 18 58 19 69 20 6
+
+$$$$ +189677
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8778 -2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 3.0799 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.6081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.7330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.5990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.5990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5241 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 -0.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3317 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.7743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2510 -1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 0.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 0.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9285 -2.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2510 -3.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0166 0.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4530 1.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7510 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2911 -2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9661 -3.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8324 -3.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6973 -2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 49 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+189677
+
+> <PUBCHEM_COMPOUND_CID>
+189677
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+588
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-18(23)15(20)13(10(2)3)16(21)25-12-6-8-19-7-5-11(14(12)19)9-24-17(18)22/h5,10,12-15,20,23H,4,6-9H2,1-3H3/t12-,13?,14-,15-,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PHBXHCOARFTKGZ-PGJZFTLKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(C(C(=O)OC2CCN3C2C(=CC3)COC1=O)C(C)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1([C@@H](C(C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 19 316 3 518 4 38 26 69 27 6
+
+$$$$ +190233
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9689 2.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2883 -1.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7973 -2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+190233
+
+> <PUBCHEM_COMPOUND_CID>
+190233
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAAgCBBYAoQAHUAAH4ACYIAPYZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-14(18)22-8-11-4-6-17(21)7-5-12(13(11)17)23-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RSLVVCXMPZNEFN-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.3
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 317 35 319 36 37 2 38 24 39 25 3
+
+$$$$ +213104
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 5.9105 0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3124 0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2552 -2.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0868 -1.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3547 -0.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3885 -0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9385 -1.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7113 -3.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2536 3.4006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0444 2.4288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9105 1.9288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6475 2.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2424 3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1784 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7580 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0195 -1.2783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1633 1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5195 -0.4123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0195 -1.2783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1784 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3855 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9913 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3124 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8124 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9126 -2.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2148 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9328 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4505 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5433 2.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4772 1.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0129 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1840 2.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8320 3.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1136 4.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2033 2.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2468 2.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3831 1.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9048 -0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3905 0.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7890 1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8451 -2.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5938 -1.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1375 -0.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2508 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3740 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3740 -0.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2962 -2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8463 -2.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5290 -2.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8480 -3.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5967 -4.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0530 -3.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7764 -2.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4217 -3.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2236 -3.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 26 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 17 2 0 0 0 0
+ 14 20 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+213104
+
+> <PUBCHEM_COMPOUND_CID>
+213104
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+776
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QYZUGPWAGWFQNV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+409.173667
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.43028
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.173667
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 311 12 316 22 318 24 319 25 3
+
+$$$$ +427386
+ CDK 0422161907
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 0.2788 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.7212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3760 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 -1.0259 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4788 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 -0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -1.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2157 -1.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 0.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 1.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5079 1.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9064 1.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -2.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9158 2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 3.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6758 2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 34 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+427386
+
+> <PUBCHEM_COMPOUND_CID>
+427386
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+252
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-methylol-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C11H20NO2/c1-2-5-12-6-3-9(8-13)11(12)10(14)4-7-12/h3,10-11,13-14H,2,4-8H2,1H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IDEHUPSJHYFKDQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+198.149404
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C11H20NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+198.282
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+198.149404
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+3 9 34 15 36 18 3
+
+$$$$ +427628
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 2.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 0.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6588 3.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7832 3.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7358 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 49 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 50 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+427628
+
+> <PUBCHEM_COMPOUND_CID>
+427628
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 318 3 320 4 37 14 38 13 39 11 3
+
+$$$$ +427631
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 -0.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -3.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -1.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -3.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 1.8197 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 0.8479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 0.3479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 -0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5080 3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.9932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9970 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.8592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.8592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9239 -2.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8401 4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 2.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 0.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 1.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 0.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 1.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6504 2.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8147 2.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 -0.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -1.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 -0.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1146 3.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -2.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -1.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -3.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -3.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -2.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0327 4.8482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2334 4.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -4.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -3.8151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -4.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -3.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 3 53 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 54 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+427631
+
+> <PUBCHEM_COMPOUND_CID>
+427631
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+675
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAICAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO6/c1-5-8-20-9-6-13-11-25-17(22)19(4,24)18(3,23)12(2)16(21)26-14(7-10-20)15(13)20/h5-6,12,14-15,23-24H,1,7-11H2,2-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FYLKSHUMKIZBSG-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+366.191663
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+366.42872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+366.191663
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 11 318 24 320 3 321 5 37 14 38 13 3
+
+$$$$ +427636
+ CDK 0422161907
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 0.7788 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.2212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3760 1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.5259 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4788 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4306 -0.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 2.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 1.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -1.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6058 1.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8328 2.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9858 2.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+427636
+
+> <PUBCHEM_COMPOUND_CID>
+427636
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+239
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-ethyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H18NO2/c1-2-11-5-3-8(7-12)10(11)9(13)4-6-11/h3,9-10,12-13H,2,4-7H2,1H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYQRLCPSZPMNGS-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+184.133754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H18NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+184.25542
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+184.133754
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 33 9 34 10 3
+
+$$$$ +428743
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4198 0.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0390 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 3.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7990 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 37 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 49 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 50 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+428743
+
+> <PUBCHEM_COMPOUND_CID>
+428743
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid (7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid (7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RQCPSSAEPWERKH-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+314.196748
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H28NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+314.39722
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+87
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+314.196748
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 316 3 319 5 36 13 37 12 3
+
+$$$$ +442740
+ CDK 0422161907
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 -1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4768 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 -2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2414 1.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2904 1.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7026 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2904 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7713 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4983 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0032 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7431 -0.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 -1.9408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0543 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2425 0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6780 1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5426 3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7534 3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7250 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9366 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3913 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8845 0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2039 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9703 -1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 0.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9288 0.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5936 -3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4692 -3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5151 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 -1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6694 -0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 -2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 14 2 1 1 0 0 0
+ 2 44 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 45 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 18 5 1 1 0 0 0
+ 5 46 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 22 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+M END
+> <cdk:Title>
+442740
+
+> <PUBCHEM_COMPOUND_CID>
+442740
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+436
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OMMHYUSJYAJBDU-BPGGGUHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 614 2 518 5 57 22 5
+
+$$$$ +442742
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5652 0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3160 -1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4634 -2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.9913 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 1.6822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2956 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3375 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -1.6055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6482 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5437 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2022 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7956 -3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 1.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7718 -1.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1504 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6715 0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0589 -1.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8409 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2375 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9370 0.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0096 -1.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6129 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3948 -2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1037 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7300 -0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3341 -2.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3815 -3.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2570 -3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -0.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -1.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 51 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 27 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 30 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 28 2 3 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+M END
+> <cdk:Title>
+442742
+
+> <PUBCHEM_COMPOUND_CID>
+442742
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+699
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/t14-,16-,17+,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QHOZSLCIKHUPSU-WGVRVLLMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+411.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+411.48922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+411.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 525 28 117 3 519 5 59 30 5
+
+$$$$ +494923
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9678 -1.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8605 -2.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0580 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.4010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.4010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.0920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2956 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.2172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.5652 -0.2387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.2258 -1.7157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5595 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8948 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3321 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 0.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8684 0.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0199 -2.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3548 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4791 0.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4347 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7156 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3980 -3.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9486 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1714 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 48 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 3 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+494923
+
+> <PUBCHEM_COMPOUND_CID>
+494923
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+743
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LZKFLVDOCDILCY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 317 20 318 40 319 41 325 27 19 29 3
+
+$$$$ +522876
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.2186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2956 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 1.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 -2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 -2.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8775 -1.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6120 -0.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1332 0.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 49 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 2 3 0 0 0
+ 17 20 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 2 3 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+522876
+
+> <PUBCHEM_COMPOUND_CID>
+522876
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(hydroxymethyl)-2-butenoic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylolbut-2-enoic acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOENJWUGVSLZDQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 19 120 23 17 25 38 26 3
+
+$$$$ +610955
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
+ 2.9782 0.5248 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0062 -2.4529 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0086 -1.9884 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4518 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5347 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0301 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0946 -1.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2164 2.9928 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2164 1.9928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2653 1.6838 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6775 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7462 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4732 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7409 -0.6254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.9471 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7194 -0.8316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7624 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 -0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8977 0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2028 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3873 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 -3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8553 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1573 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9871 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2148 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8024 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2172 1.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6530 1.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 2.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5175 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7284 3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7000 3.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9116 3.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3662 2.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8594 0.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4527 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0750 0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3054 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 0.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 0.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -0.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 -0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 -1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 -0.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 2.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 1.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6169 1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7414 1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7888 0.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0903 0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4870 0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7050 1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8487 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8013 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9258 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4849 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6309 -1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8296 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5276 -3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3816 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1829 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9514 -2.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1501 -3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0041 -3.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8215 -1.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3427 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6081 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1957 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6745 -3.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4091 -3.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8593 -2.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5938 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1150 -1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 28 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 31 1 0 0 0 0
+ 3 32 1 0 0 0 0
+ 3 33 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 27 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 25 59 1 0 0 0 0
+ 25 60 1 0 0 0 0
+ 25 61 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 27 63 1 0 0 0 0
+ 27 64 1 0 0 0 0
+ 28 71 1 0 0 0 0
+ 28 72 1 0 0 0 0
+ 28 73 1 0 0 0 0
+ 29 68 1 0 0 0 0
+ 29 69 1 0 0 0 0
+ 29 70 1 0 0 0 0
+ 30 65 1 0 0 0 0
+ 30 66 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 31 80 1 0 0 0 0
+ 31 81 1 0 0 0 0
+ 31 82 1 0 0 0 0
+ 32 74 1 0 0 0 0
+ 32 75 1 0 0 0 0
+ 32 76 1 0 0 0 0
+ 33 77 1 0 0 0 0
+ 33 78 1 0 0 0 0
+ 33 79 1 0 0 0 0
+M END
+> <cdk:Title>
+610955
+
+> <PUBCHEM_COMPOUND_CID>
+610955
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+723
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid (7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid (7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H49NO5Si3/c1-18(2)24(30-33(10,11)12,19(3)28-31(4,5)6)23(26)27-17-20-13-15-25-16-14-21(22(20)25)29-32(7,8)9/h13,18-19,21-22H,14-17H2,1-12H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BNOZTCHGOQKVFR-UHFFFAOYSA-N
+
+> <PUBCHEM_EXACT_MASS>
+515.291853
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H49NO5Si3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+515.90606
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+57.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+515.291853
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 318 19 320 27 311 4 3
+
+$$$$ +636922
+ CDK 0422161907
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 8.4296 0.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8552 -2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -1.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1727 2.3555 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1727 1.3555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.1189 1.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.1189 2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7025 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 2.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6338 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4394 -0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1738 0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7314 0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6563 2.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8678 3.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1634 1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1634 2.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4738 3.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6847 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0138 1.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9342 -0.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5266 0.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0362 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0627 -1.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0458 -0.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3105 0.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -0.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3944 -2.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 31 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 14 3 1 6 0 0 0
+ 3 42 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 20 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+M END
+> <cdk:Title>
+636922
+
+> <PUBCHEM_COMPOUND_CID>
+636922
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+393
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPQQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2,3-dimethylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dimethyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2,3-dimethyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12-,14+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TZHAMNIFJHFPNN-BZPMIXESSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+269.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+269.33672
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+269.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 514 3 66 20 6
+
+$$$$ +638871
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6325 -0.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9334 -2.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0193 -1.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.4010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 1.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1642 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2988 -1.7157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.2387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0408 -1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4050 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9677 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8780 -1.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8593 0.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7886 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4709 -3.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0215 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4277 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5520 0.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2443 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 24 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 45 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 26 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 1 0 0 0
+ 18 37 1 0 0 0 0
+ 19 23 1 6 0 0 0
+ 19 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+638871
+
+> <PUBCHEM_COMPOUND_CID>
+638871
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+631
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R,4S)-3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [(7R,8S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H23NO7/c1-9-15(20)24-10(2)17(9,22)16(21)23-8-12-4-6-18-7-5-13(14(12)18)25-11(3)19/h4,9-10,13-14,22H,5-8H2,1-3H3/t9-,10+,13-,14+,17-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MLBALSMBMWNBCE-WLNMDWPQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.3
+
+> <PUBCHEM_EXACT_MASS>
+353.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.36702
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC(C1(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@H]([C@]1(C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC(=O)C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 618 22 519 23 616 4 59 26 6
+
+$$$$ +638872
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 7.6977 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2026 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4408 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4408 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9707 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9020 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4420 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9996 1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7420 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9529 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2820 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7947 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3044 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -0.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8148 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6904 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7363 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+638872
+
+> <PUBCHEM_COMPOUND_CID>
+638872
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VYUQPLFRNDQDHW-BTRLNGJCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 6
+
+$$$$ +3033169
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2382 -0.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7337 -0.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5909 0.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3765 -2.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 2.1438 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4983 1.1438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5472 0.8348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9594 1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4445 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4445 2.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0281 1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7552 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2601 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0228 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6420 -2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9021 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0443 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0014 -1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8166 -2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2291 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4994 0.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9349 0.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4987 2.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4987 1.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7994 3.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0103 2.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9819 2.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1935 3.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6481 1.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1414 -0.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7346 -0.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0524 -2.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4504 -2.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2317 -2.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -0.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -0.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -1.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7105 -2.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4918 -1.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0937 -0.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8735 -2.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6080 -1.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1292 -1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2100 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6888 -3.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4233 -2.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8357 -0.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3569 0.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6224 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+3033169
+
+> <PUBCHEM_COMPOUND_CID>
+3033169
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+510
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBAIAoQAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,2-dimethylpropanoic acid [(7S,8R)-7-(2,2-dimethyl-1-oxopropoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,2-dimethylpropionic acid [(7S,8R)-7-pivaloyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO4/c1-17(2,3)15(20)22-11-12-7-9-19-10-8-13(14(12)19)23-16(21)18(4,5)6/h7,13-14H,8-11H2,1-6H3/t13-,14+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PIEVOKXIIFZVQL-UONOGXRCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.7
+
+> <PUBCHEM_EXACT_MASS>
+323.209658
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.42716
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.209658
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 56 24 5
+
+$$$$ +3038510
+ CDK 0422161907
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 4.4298 2.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6867 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.0288 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4298 0.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -0.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4 1 1 1 0 0 0
+ 6 2 1 1 0 0 0
+ 2 24 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 13 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 4 1
+M END
+> <cdk:Title>
+3038510
+
+> <PUBCHEM_COMPOUND_CID>
+3038510
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+228
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYAAAMQAgCAAiBCAACAAAAgAAAgCAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4R,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H13NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-,9+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VUMAFSXBFDKENO-HLTSFMKQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+171.089543
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C8H13NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+171.19372
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+58.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+171.089543
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 1 56 2 55 13 6
+
+$$$$ +3080172
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 2.0000 -2.4617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4380 2.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6949 -0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1205 -2.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5599 -2.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4380 1.9969 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4380 0.9969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3842 0.6922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3842 2.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9678 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8991 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1779 -0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8907 -1.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7047 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7536 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -2.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4391 0.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9967 0.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9216 2.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1332 2.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4287 1.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4287 1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7391 2.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9500 2.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2791 1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1995 -0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7919 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3015 -0.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3243 -0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7910 -0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9452 0.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1640 -0.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5620 -0.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7102 -2.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 -0.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0403 -3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4557 -3.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 9 3 1 1 0 0 0
+ 3 37 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 17 5 1 1 0 0 0
+ 5 43 1 0 0 0 0
+ 6 16 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+3080172
+
+> <PUBCHEM_COMPOUND_CID>
+3080172
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgIECAAADH7hmCYyCIMQBgCIAiDSCAKCAAAgBQAoiAFICogLNjKBtxCGcAAmwAGbuAfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-hydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-hydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H22ClNO5/c1-2-18(23,13-3-5-14(19)6-4-13)17(22)25-11-12-7-9-20(24)10-8-15(21)16(12)20/h3-7,15-16,21,23H,2,8-11H2,1H3/t15-,16-,18-,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WJZFYHPQCSJQRO-UWOBQLFRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+367.11865
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H22ClNO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.82398
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@@](C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.11865
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 21 819 22 87 2 321 23 822 24 823 25 824 25 89 3 517 5 58 26 6
+
+$$$$ +3085052
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2533 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8114 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2729 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6940 0.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9620 0.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3989 0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6133 0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2239 -0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1508 0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6650 -0.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3950 -1.1507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 48 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 17 2 0 0 0 0
+ 14 20 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M END
+> <cdk:Title>
+3085052
+
+> <PUBCHEM_COMPOUND_CID>
+3085052
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+633
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-5-16(2)14(20)25-12-7-9-19-8-6-11(13(12)19)10-24-15(21)17(3,22)18(16,4)23/h6,12-13,22-23H,5,7-10H2,1-4H3/t12?,13-,16?,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UWVWNXIKNRJZDC-VKYMYMNISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1(C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 19 312 22 316 24 38 26 69 27 3
+
+$$$$ +3086069
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7210 0.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8951 -0.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 2.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 -0.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.8044 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.6373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 -0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -1.1373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 1.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.3025 -2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.1373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8799 1.8627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7550 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7289 -2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2987 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8487 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5682 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9688 -2.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -3.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6581 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6678 0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4168 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2801 0.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2210 -2.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3733 -3.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2368 -3.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2447 -2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9163 -2.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3527 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -0.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5867 0.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2868 -0.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1107 -0.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1298 -0.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0066 -0.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0066 0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3198 0.8161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7875 -0.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 54 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 21 5 1 6 0 0 0
+ 5 64 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 23 7 1 1 0 0 0
+ 7 65 1 0 0 0 0
+ 8 26 2 0 0 0 0
+ 9 27 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 33 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 28 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 30 1 1 0 0 0
+ 24 46 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 32 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 28 48 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 28 50 1 0 0 0 0
+ 29 51 1 0 0 0 0
+ 29 52 1 0 0 0 0
+ 29 53 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 32 62 1 0 0 0 0
+ 32 63 1 0 0 0 0
+M END
+> <cdk:Title>
+3086069
+
+> <PUBCHEM_COMPOUND_CID>
+3086069
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+809
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-11(2)21(28)13(5)31-18(25)17(24)22(29,12(3)4)20(27)32-15-7-9-23-8-6-14(16(15)23)10-30-19(21)26/h6,11-13,15-17,24,28-29H,7-10H2,1-5H3/t13-,15-,16-,17+,21+,22-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SHUMEODPCRJUBC-JLWRCLLRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C(C(=O)O1)O)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@]([C@H](C(=O)O1)O)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 33 512 34 524 30 519 3 521 5 623 7 5
+
+$$$$ +3360000
+ CDK 0422161907
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 5.8041 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 1.5550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 0.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4935 0.2503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4935 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0771 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3332 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0308 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2424 2.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8484 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0592 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3884 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3088 -1.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9011 -0.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4108 -0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+M END
+> <cdk:Title>
+3360000
+
+> <PUBCHEM_COMPOUND_CID>
+3360000
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+203
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgCFAIAoQAEUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H15NO2/c1-12-6-7-2-4-10-5-3-8(11)9(7)10/h2,8-9,11H,3-6H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MQRWVGJHYQMLSE-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.8
+
+> <PUBCHEM_EXACT_MASS>
+169.110279
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H15NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+169.2209
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+32.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+169.110279
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 13 35 14 3
+
+$$$$ +5036864
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 2 3 0 0 0
+ 19 20 2 3 0 0 0
+ 19 23 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5036864
+
+> <PUBCHEM_COMPOUND_CID>
+5036864
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UAYZNOYHWPOXJQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 318 22 119 20 17 25 38 26 3
+
+$$$$ +5134178
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 8.4296 0.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1727 2.7140 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1727 1.7140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1189 1.4092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1189 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7025 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6338 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9782 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3383 -1.8640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6254 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0074 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0511 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1735 1.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7314 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6563 3.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8678 3.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1634 1.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1634 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4738 3.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6847 3.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0138 2.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9342 -0.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5266 0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0362 0.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5633 0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9234 -1.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 0.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8768 0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6975 0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -0.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -0.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5466 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4222 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4681 -2.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4614 -2.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8595 -3.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6408 -3.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 33 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+M END
+> <cdk:Title>
+5134178
+
+> <PUBCHEM_COMPOUND_CID>
+5134178
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+407
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAGUAAH4ACYIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-isopropyl-3-methoxy-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO4/c1-10(2)14(11(3)20-4)16(19)21-9-12-5-7-17-8-6-13(18)15(12)17/h5,10-11,13-15,18H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BIPHVKHCYZHDEO-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+297.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.38988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+59
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 314 15 316 20 36 10 3
+
+$$$$ +5255771
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 5.8955 0.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2974 -0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2403 -2.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8977 -2.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3397 -0.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3890 -2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3736 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2387 2.9679 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0295 1.9961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8955 1.4961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6325 2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2274 3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5046 -0.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0046 -1.7110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7431 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0046 -1.7110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1484 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6854 -0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3706 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9764 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2974 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3771 -2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9783 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7726 0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3425 2.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6725 1.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9980 1.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1690 2.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8170 3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0987 3.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5416 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1884 1.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2319 2.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3682 0.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1235 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3755 -0.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7741 0.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8302 -2.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5789 -2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1225 -1.3443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1766 -3.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9201 -2.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5399 -0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5398 -1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4166 -1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3902 0.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8266 1.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1549 0.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 -2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3984 -3.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 51 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 24 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 18 2 0 0 0 0
+ 13 21 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5255771
+
+> <PUBCHEM_COMPOUND_CID>
+5255771
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+633
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AAVMGRPGPSSZBQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 314 33 315 22 317 24 39 27 3
+
+$$$$ +5281721
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 1.9538 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 0.9538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.6448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6557 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 2.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 2.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 1 0 0 0
+ 6 7 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+5281721
+
+> <PUBCHEM_COMPOUND_CID>
+5281721
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAHUAAGwACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1S,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYGYPIIOOQNWBU-ZVRIXJHSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 5
+
+$$$$ +5318830
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.3649 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.3649 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7588 1.0601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 1.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 -0.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+5318830
+
+> <PUBCHEM_COMPOUND_CID>
+5318830
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VYUQPLFRNDQDHW-YKSZOPSQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC1=CCN2C1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 3
+
+$$$$ +5319875
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.2619 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 0.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3938 0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9593 2.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5298 0.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 2.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7928 -2.2334 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.5663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3959 -2.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1867 -3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1979 -3.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3959 0.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.3959 -0.0663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8959 1.7997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3959 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5298 -0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8959 1.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2619 -0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6196 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 -2.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8970 -2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8031 -3.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1858 -3.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3267 -3.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6083 -3.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5307 -1.4715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5434 -0.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 0.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9328 0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0064 0.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6079 -0.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6372 2.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5138 2.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5346 1.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9519 -1.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7988 -0.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5719 -0.0294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1917 2.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0683 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0474 2.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7373 0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4431 3.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 18 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 1 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 33 1 6 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 6 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+5319875
+
+> <PUBCHEM_COMPOUND_CID>
+5319875
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QVCMHGGNRFRMAD-LUCYYHCESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 516 33 617 23 615 3 617 4 58 24 59 25 3
+
+$$$$ +5319976
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.2586 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.0029 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1307 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5888 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4644 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4169 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1154 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7187 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5007 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2603 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 50 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+5319976
+
+> <PUBCHEM_COMPOUND_CID>
+5319976
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+640
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17?,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MVWPTZQHBOWRTF-YUZHPXNTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 620 4 68 28 3
+
+$$$$ +5320165
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.7217 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.7440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.6778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8325 -0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6792 -2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4800 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 43 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 25 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+M END
+> <cdk:Title>
+5320165
+
+> <PUBCHEM_COMPOUND_CID>
+5320165
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+567
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3-4,10,13-15,19H,5-9H2,1-2H3/b11-3+/t10?,13-,14?,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GDNOZPZFNGELHS-XUAFSZMQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+321.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.36822
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 35 318 38 37 24 38 25 5
+
+$$$$ +5321160
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.2510 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6856 -2.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3632 -2.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6571 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.8444 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2510 1.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 -1.5551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0977 -1.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4043 -1.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6415 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 -1.5551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9444 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3670 -2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 1.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 1.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 2.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1052 1.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 3.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5252 3.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7141 -1.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5699 3.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7913 3.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8339 -0.6413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2615 2.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 0.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7323 -0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 -3.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8710 -2.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7177 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4777 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5466 -1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -2.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7444 -2.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7682 -2.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4211 -3.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0867 -2.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6252 -3.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 51 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 26 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 18 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 22 1 1 0 0 0
+ 15 33 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5321160
+
+> <PUBCHEM_COMPOUND_CID>
+5321160
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+635
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)25-8-12-4-6-19-7-5-13(14(12)19)26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KFGFNKWTWZSZML-AUBWXPIGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1(C)O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC(=O)C1(C)O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 515 22 516 36 317 24 319 26 39 27 3
+
+$$$$ +5368830
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 5.7441 0.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2395 0.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0968 0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8824 -1.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1750 -0.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 2.5333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0041 1.5333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0531 1.2243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4653 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0531 2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5340 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2610 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7659 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5502 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5287 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8096 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1965 -0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8394 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1715 -2.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0052 0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6541 0.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 2.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 1.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3053 3.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5162 3.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4877 3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6993 3.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1540 2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6472 0.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2405 -0.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -2.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2704 0.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3948 0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3489 -0.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4278 0.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6702 -0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4460 -2.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7101 -2.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7574 -3.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6330 -3.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5891 -0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 49 1 0 0 0 0
+ 6 23 1 0 0 0 0
+ 6 50 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+5368830
+
+> <PUBCHEM_COMPOUND_CID>
+5368830
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+607
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-13(10-21)18(23)24-11-14-4-6-19-7-5-15(17(14)19)25-16(22)8-12(2)9-20/h3-4,8,15,17,20-21H,5-7,9-11H2,1-2H3/b12-8+,13-3-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UXGHWAJPUICCQU-XRCLVCGOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(CO)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/CO)\C(=O)OCC1=CCN2C1C(CC2)OC(=O)/C=C(\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 26 39 27 3
+
+$$$$ +5379437
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 4.7545 1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 0.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7897 -0.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1337 -2.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5764 -3.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.0527 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0751 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 4.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.3468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.8579 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.3468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 -2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5916 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4266 -3.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9488 -4.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6952 4.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0624 4.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4555 4.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3370 0.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 0.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8325 -0.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5135 -1.7718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8616 -1.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0139 -2.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8774 -2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8277 -3.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5871 -4.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0255 -3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4739 -3.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5503 -4.5274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4238 -4.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 45 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 30 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 6 31 1 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 31 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 27 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 24 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 30 32 1 0 0 0 0
+ 31 33 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 32 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 33 65 1 0 0 0 0
+M CHG 1 10 1
+M END
+> <cdk:Title>
+5379437
+
+> <PUBCHEM_COMPOUND_CID>
+5379437
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+940
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHUAAH4ACbMYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UJFFAMMZKASLBJ-REZTVBANSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+466.207707
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H32NO9+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+466.50148
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+466.207707
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 310 17 312 34 321 26 322 48 324 49 3
+
+$$$$ +5566367
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 42 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5566367
+
+> <PUBCHEM_COMPOUND_CID>
+5566367
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+650
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCEVNJIUIMLVML-JUJGQFIESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 4 57 25 68 26 5
+
+$$$$ +5969895
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.9785 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5551 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.4210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6613 1.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 42 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+5969895
+
+> <PUBCHEM_COMPOUND_CID>
+5969895
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+667
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SVCNNZDUGWLODJ-KGVSQERTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 4 38 12 39 10 3
+
+$$$$ +6104648
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.2854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 0.7966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0765 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.6476 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.1364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.6654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6613 0.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 47 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+6104648
+
+> <PUBCHEM_COMPOUND_CID>
+6104648
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+656
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PLGBHVNNYDZWGZ-UUILKARUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 37 2 318 4 38 13 39 11 3
+
+$$$$ +6254547
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 -2.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8616 -2.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0139 -3.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8774 -2.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6254547
+
+> <PUBCHEM_COMPOUND_CID>
+6254547
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3/b11-9-,12-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UAYZNOYHWPOXJQ-PAPFAYTFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C=C(/C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)\C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 37 25 38 26 3
+
+$$$$ +6351912
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.9913 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.6822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7243 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.6269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5129 -1.6055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 -3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3443 2.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 -1.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -1.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6942 -2.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7416 -3.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6171 -3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -0.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5393 -0.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4607 0.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 51 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 52 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 26 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 30 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+M END
+> <cdk:Title>
+6351912
+
+> <PUBCHEM_COMPOUND_CID>
+6351912
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+699
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QHOZSLCIKHUPSU-ONYQYTMASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+411.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+411.48922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+411.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 519 5 69 30 5
+
+$$$$ +6429351
+ CDK 0422161907
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 5.8041 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 1.5550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 0.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4935 0.2503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0771 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4935 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7826 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 0.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0308 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2424 2.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8484 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0592 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3884 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3088 -1.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9011 -0.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6548 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3893 -1.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9105 -0.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5 1 1 1 0 0 0
+ 1 12 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+M END
+> <cdk:Title>
+6429351
+
+> <PUBCHEM_COMPOUND_CID>
+6429351
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+215
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAFEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H17NO2/c1-12-7-8-3-5-11-6-4-9(13-2)10(8)11/h3,9-10H,4-7H2,1-2H3/t9-,10?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NTHXXXBCILAZIH-YHMJZVADSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+183.125929
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H17NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+183.24748
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COCC1=CCN2C1C(CC2)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COCC1=CCN2C1[C@@H](CC2)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+183.125929
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 54 14 3
+
+$$$$ +6429352
+ CDK 0422161907
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0998 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0747 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1678 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3102 -1.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6133 -2.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6607 -3.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5362 -3.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7064 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9137 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 41 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 42 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <cdk:Title>
+6429352
+
+> <PUBCHEM_COMPOUND_CID>
+6429352
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+449
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxybutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxybutyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H21NO6/c1-8(16)13(18)14(19)20-7-10-3-5-15-6-4-11(12(10)15)21-9(2)17/h3,8,11-13,16,18H,4-7H2,1-2H3/t8?,11-,12?,13?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NSVBJEHUKQDBMA-AWKBJPOTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+299.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.31964
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 618 33 320 37 38 22 3
+
+$$$$ +6429354
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0998 -0.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0747 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1678 -0.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1359 -1.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6133 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6607 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5362 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5932 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3277 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8489 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7064 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <cdk:Title>
+6429354
+
+> <PUBCHEM_COMPOUND_CID>
+6429354
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+445
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAHUAAGwACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO5/c1-9(2)14(18)15(19)20-8-11-4-6-16-7-5-12(13(11)16)21-10(3)17/h4,9,12-14,18H,5-8H2,1-3H3/t12-,13?,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OTEHYFUSZSWPPU-IYXRBSQSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+297.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.34682
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 617 33 37 22 3
+
+$$$$ +6429355
+ CDK 0422161907
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.2330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.3852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4534 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0998 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1678 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1288 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7220 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5612 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5138 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6383 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5932 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3277 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8489 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+M END
+> <cdk:Title>
+6429355
+
+> <PUBCHEM_COMPOUND_CID>
+6429355
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+418
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO4/c1-4-10(2)15(18)19-9-12-5-7-16-8-6-13(14(12)16)20-11(3)17/h5,10,13-14H,4,6-9H2,1-3H3/t10?,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TXLFMEAPKXAGPH-IWXRYERYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+281.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+281.34742
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+281.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 615 32 36 21 3
+
+$$$$ +6429356
+ CDK 0422161907
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 0.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 0.2460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 -0.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 0.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 2.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 -0.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3354 -1.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <cdk:Title>
+6429356
+
+> <PUBCHEM_COMPOUND_CID>
+6429356
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+275
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAAgCFAIAgQAHUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H15NO3/c1-7(13)14-9-3-5-11-4-2-8(6-12)10(9)11/h2,9-10,12H,3-6H2,1H3/t9-,10?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HMVVLENFARUUJW-YHMJZVADSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+197.105193
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H15NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+197.231
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)O[C@@H]1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+197.105193
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 15 3
+
+$$$$ +6431047
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9838 -2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4560 -2.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.4505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 2.4505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 2.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.1677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.1462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7406 0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8385 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4554 -2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9264 -3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 2.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 3.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 4.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 4.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 4.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 4.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3544 -1.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2247 -1.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9259 -1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4524 -1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 1.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -0.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3795 -4.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2184 -4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4733 -3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 1.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 0.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 53 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 54 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 5 29 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 29 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+M END
+> <cdk:Title>
+6431047
+
+> <PUBCHEM_COMPOUND_CID>
+6431047
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18?,22?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHYJPODIMQKZHJ-FJWBOZQWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 32 318 19 320 43 3
+
+$$$$ +6431048
+ CDK 0422161907
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0018 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1186 -0.7147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0949 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9337 -2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5403 -2.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5877 -3.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4632 -3.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6335 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 50 1 0 0 0 0
+ 6 23 1 0 0 0 0
+ 6 51 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+6431048
+
+> <PUBCHEM_COMPOUND_CID>
+6431048
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+505
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(1R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h5,10-11,13-15,19-20H,4,6-9H2,1-3H3/t10?,11?,13-,14?,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+URBUCYRYSVLIOW-WAMZBAIXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+341.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.39938
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 617 36 321 42 323 46 38 25 3
+
+$$$$ +6433648
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 47 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 48 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 24 1 1 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6433648
+
+> <PUBCHEM_COMPOUND_CID>
+6433648
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15?,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IDIMIWQPUHURPV-DNARFOBXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+367.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.3936
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 518 24 58 2 319 4 69 14 3
+
+$$$$ +6433995
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.7545 0.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6842 -2.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3618 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.4775 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.4999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.0110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0765 2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 1.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.9219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.4331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3656 -2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6613 0.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6952 3.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0624 4.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4555 3.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 1.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3370 0.3481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -1.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7668 -2.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4197 -3.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0853 -3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6239 -3.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 39 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 24 1 0 0 0 0
+ 7 55 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6433995
+
+> <PUBCHEM_COMPOUND_CID>
+6433995
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CRWHRMSWJOLABX-YIXHJXPBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 310 12 320 25 319 5 38 15 3
+
+$$$$ +6437833
+ CDK 0422161907
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 4.2176 1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2527 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3379 -2.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.0193 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5395 3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 1.5528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0181 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5384 4.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.3802 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.8913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8326 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3720 -3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -4.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.8456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1583 4.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5254 4.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9186 4.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8000 0.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2956 -0.4663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -1.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3405 -2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5143 -3.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9527 -4.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7121 -4.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 41 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 27 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6437833
+
+> <PUBCHEM_COMPOUND_CID>
+6437833
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+831
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAICAFIAEgLBBIAoQQHUAAHwACbsYPwQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H28NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17,26H,1,8-10,12H2,2-5H3/q+1/b15-11+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NEHWGXHBNGZJNY-RVDMUPIBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+406.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+406.44952
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1/C=C(/C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)\C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+406.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 311 32 319 24 322 44 38 15 3
+
+$$$$ +6437851
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 4.7545 0.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0765 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.6476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6952 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0624 3.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4555 3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3370 0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 38 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 18 5 1 6 0 0 0
+ 5 51 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 1 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+6437851
+
+> <PUBCHEM_COMPOUND_CID>
+6437851
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+700
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h5-6,12,15,23-24H,7-11H2,1-4H3/q+1/b13-5+/t12-,15-,18-,19+,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SRADQUKTDOQMGD-YOEBTBIFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+366.191663
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+366.42872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@]2([C@@H](CC3)OC1=O)O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+366.191663
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 519 24 518 5 67 14 39 27 5
+
+$$$$ +6440495
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 -0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.1323 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 0.8233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.4859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -1.6922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0029 -3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 -2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1497 0.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7971 -2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8756 -2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5888 -3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4644 -3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4169 -2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1154 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7187 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5007 -3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2603 -0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 56 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 27 2 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+6440495
+
+> <PUBCHEM_COMPOUND_CID>
+6440495
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+686
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MTHHNSCIBYQVSB-AWNIVKPZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 318 19 38 2 321 41 39 29 3
+
+$$$$ +6440559
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.0554 0.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2461 -1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1724 -0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9781 -1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1894 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7720 -2.1363 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6071 -1.5971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3483 -0.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5730 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0326 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0287 -1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2801 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6121 0.9584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1121 0.0924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.6535 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0554 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1121 -0.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7874 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5979 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2461 0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9214 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6139 0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3871 -2.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0426 0.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4512 0.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7563 -0.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4475 -1.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6622 -2.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0228 -0.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4172 -1.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2832 -0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5422 -0.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7723 -0.7932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7364 1.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0672 2.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2627 2.0573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7020 0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2091 1.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4938 1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5561 1.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7091 0.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9361 0.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9214 2.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8624 -0.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0033 0.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5063 -0.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2245 -0.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 46 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 21 1 1 0 0 0
+ 15 36 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+6440559
+
+> <PUBCHEM_COMPOUND_CID>
+6440559
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIQPYSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9+/t12-,14-,16-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VDHBZYVHRJQOLV-JHKFPADBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 516 3 67 25 68 26 6
+
+$$$$ +6440796
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.5020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1076 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 0.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3821 -2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6462 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6936 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5691 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 49 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+6440796
+
+> <PUBCHEM_COMPOUND_CID>
+6440796
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4+,13-5-/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOENJWUGVSLZDQ-VWZNVZDASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 67 25 5
+
+$$$$ +6440923
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 3.3100 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6669 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0688 0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4927 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2245 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5917 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0171 -2.3240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8009 2.2151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6669 1.7151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.6169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2759 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6820 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0873 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6029 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1978 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4830 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2242 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4745 -1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0832 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3020 2.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2038 2.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2219 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8936 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1356 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8967 0.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5819 -2.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5985 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6420 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7317 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0133 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5912 2.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1469 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5454 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1922 -1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2686 -2.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1421 -2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7117 -1.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5751 -0.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4607 -0.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5914 -0.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+6440923
+
+> <PUBCHEM_COMPOUND_CID>
+6440923
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-11-8-18(10-24-18)17(2,22)16(21)23-9-12-4-6-19-7-5-13(14(12)19)25-15(11)20/h3-4,13-14,22H,5-10H2,1-2H3/b11-3-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GIZHBBIDFVTESC-JYOAFUTRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 13 311 4 38 12 39 16 3
+
+$$$$ +6441608
+ CDK 0422161907
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
+ 5.8615 0.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3570 0.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2142 1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9998 -1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 3.0856 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 2.0856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1705 1.7765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5827 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0678 1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0678 3.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3785 0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6676 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6461 -0.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9568 -1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9353 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2460 -2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6031 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2245 -2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5816 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8923 -2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6089 1.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 2.1707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2714 2.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7646 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3579 0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1813 -0.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0602 -0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5427 -1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.7803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8319 -3.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4105 -0.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4171 -3.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9957 -0.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4990 -2.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 32 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 33 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 34 1 0 0 0 0
+ 8 35 1 0 0 0 0
+ 9 36 1 0 0 0 0
+ 9 37 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 38 1 0 0 0 0
+ 11 39 1 0 0 0 0
+ 12 40 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 13 42 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 30 2 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 54 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 31 56 1 0 0 0 0
+M END
+> <cdk:Title>
+6441608
+
+> <PUBCHEM_COMPOUND_CID>
+6441608
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+713
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwCIMABACIAiDSCACCAAAgAAAIiAAIAMgKJCKAsRCHMAAmwACYqYfQwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-3-phenyl-2-propenoic acid [(7R,8R)-7-[(E)-1-oxo-3-phenylprop-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-3-phenylacrylic acid [(7R,8R)-7-[(E)-3-phenylacryloyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H25NO4/c28-24(13-11-20-7-3-1-4-8-20)30-19-22-15-17-27-18-16-23(26(22)27)31-25(29)14-12-21-9-5-2-6-10-21/h1-15,23,26H,16-19H2/b13-11+,14-12+/t23-,26-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QQDVZNZRGUANIQ-ONCFZEHASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4
+
+> <PUBCHEM_EXACT_MASS>
+415.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+415.481
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OC(=O)C=CC3=CC=CC=C3)COC(=O)C=CC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)COC(=O)/C=C/C4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+415.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 619 21 819 22 821 24 822 25 823 26 823 27 824 28 825 28 826 29 827 30 829 31 830 31 86 32 5
+
+$$$$ +6442429
+ CDK 0422161907
+
+ 63 65 0 0 0 0 0 0 0 0999 V2000
+ 12.1773 2.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6822 2.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1871 2.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1078 0.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0423 0.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4605 0.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -5.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9204 4.8885 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.9204 3.8885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.8666 3.5837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 11.8666 5.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4502 4.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9693 3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9693 5.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3815 4.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6603 2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3950 1.2615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.6029 0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3731 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4168 1.0536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8598 -0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5540 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7477 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1297 -0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8207 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8425 -1.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5335 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5553 -2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2026 -2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -3.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -3.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9215 3.0385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4791 3.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4040 5.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6156 5.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9111 3.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9111 4.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2215 5.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4324 5.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7615 4.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6820 2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2743 2.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7839 2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0637 0.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8317 0.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3624 -0.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1436 -0.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7456 0.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4449 0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3990 -0.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2746 -0.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2085 2.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3329 2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2870 1.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5974 2.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2355 -1.5172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4277 -0.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1405 -1.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8091 -2.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6399 -3.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3085 -4.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -5.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 44 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 56 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 32 1 0 0 0 0
+ 7 63 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 33 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 21 52 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 23 54 1 0 0 0 0
+ 23 55 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 57 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 28 2 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 32 2 0 0 0 0
+ 30 61 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+6442429
+
+> <PUBCHEM_COMPOUND_CID>
+6442429
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+741
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAKCAAAgIAAIiAFOCMgLNjaCsRKGcAAn4BGbuYfQwAAOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]ethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)acryloyl]oxyethyl]-3-methyl-butyric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H31NO7/c1-15(2)24(30,16(3)32-21(28)9-6-17-4-7-19(26)8-5-17)23(29)31-14-18-10-12-25-13-11-20(27)22(18)25/h4-10,15-16,20,22,26-27,30H,11-14H2,1-3H3/b9-6+/t16?,20-,22+,24-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XNECEVNOSPHNLL-HXJRXXGRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+445.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+445.50544
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C=CC1=CC=C(C=C1)O)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@](C(C)OC(=O)/C=C/C1=CC=C(C=C1)O)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+445.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 620 23 327 28 827 29 828 30 829 31 817 3 530 32 831 32 89 33 6
+
+$$$$ +6442556
+ CDK 0422161907
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 6.4408 3.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6977 -0.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2026 -0.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4408 2.1606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4408 1.1606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 0.8558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9707 1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9020 1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4420 0.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9996 0.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 2.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 3.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 1.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 2.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7420 3.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9529 2.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2820 1.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 -0.7191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7947 -0.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3044 -0.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8148 -3.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6904 -3.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7363 -2.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 7 2 1 1 0 0 0
+ 2 30 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 19 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 5 1
+M END
+> <cdk:Title>
+6442556
+
+> <PUBCHEM_COMPOUND_CID>
+6442556
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+415
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO4/c1-3-9(2)13(16)18-8-10-4-6-14(17)7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HHIPTBVXCKBSAM-ZSXZLUMUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+253.131408
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+253.29426
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+64.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+253.131408
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 37 2 56 19 6
+
+$$$$ +6442559
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 5.0836 1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 0.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8457 -2.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1188 -0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5712 -2.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0787 -3.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 3.0659 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 2.0882 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5787 1.5994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4056 3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 4.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.3336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.8448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.3336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7520 -2.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0787 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8392 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5788 -4.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0243 4.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 4.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7846 4.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6660 0.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 0.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1616 -0.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8426 -1.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -2.1391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -2.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5561 -1.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2215 -3.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8932 -4.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4568 -3.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0418 -4.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8888 -4.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1157 -3.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 45 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 30 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 6 31 1 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 31 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 27 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 24 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 30 32 1 0 0 0 0
+ 31 33 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 32 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 33 65 1 0 0 0 0
+M CHG 1 10 1
+M END
+> <cdk:Title>
+6442559
+
+> <PUBCHEM_COMPOUND_CID>
+6442559
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+940
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHUAAH4ACbMYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UJFFAMMZKASLBJ-IDUWFGFVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+466.207707
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H32NO9+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+466.50148
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+466.207707
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 310 17 312 34 321 26 322 48 324 49 3
+
+$$$$ +6442619
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0765 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.1364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 43 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+6442619
+
+> <PUBCHEM_COMPOUND_CID>
+6442619
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+696
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+COHUFMBRBUPZPA-HPHFTHPTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 2 319 5 68 26 59 27 5
+
+$$$$ +6443105
+ CDK 0422161907
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.3606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8834 1.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2956 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.5192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4883 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4409 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5653 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 -2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5203 -3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2548 -2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7760 -1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 6 34 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <cdk:Title>
+6443105
+
+> <PUBCHEM_COMPOUND_CID>
+6443105
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+498
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiDSGACAAAAgAAAACIEIAEkCBAIAoQAPEAAG1gCYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H24N2O4/c1-4-11(3)15(19)21-10-12-6-8-18-9-7-13(14(12)18)22-16(20)17-5-2/h4,6,13-14H,5,7-10H2,1-3H3,(H,17,20)/b11-4+/t13-,14-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JAYYBROXUNQCAZ-BAXJGOPVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+308.173607
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H24N2O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+308.37276
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+67.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+308.173607
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 67 23 5
+
+$$$$ +6556553
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.3959 -0.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5298 -0.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1316 2.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3897 0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 0.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2619 -0.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -2.0663 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8959 1.6044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8959 1.6044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1979 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3959 0.7384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1867 -3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3959 0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7284 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3959 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8959 3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8370 -1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4452 0.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 0.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -1.6763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2759 1.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6124 -3.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3329 -3.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6007 -3.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0859 1.9335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8819 -1.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4223 -2.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3850 2.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2446 2.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0719 1.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6372 1.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5138 1.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5346 1.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3589 3.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2059 3.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4328 3.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 3.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7759 2.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 1.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6829 3.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6383 0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 14 3 1 1 0 0 0
+ 3 51 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 52 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 17 2 0 0 0 0
+ 12 20 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 18 1 1 0 0 0
+ 13 19 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6556553
+
+> <PUBCHEM_COMPOUND_CID>
+6556553
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+617
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14+,17+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SOODLZHDDSGRKL-HFGWPOCOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 18 514 3 516 4 58 26 69 27 5
+
+$$$$ +6708770
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9835 -2.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.2422 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.2646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.7758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.1572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.6684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6308 -2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 3.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 4.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 4.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 0.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -1.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -1.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0473 -2.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6109 -2.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2485 -2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6849 -1.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3658 -2.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4885 -3.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 48 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 24 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 28 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 22 25 2 3 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+M END
+> <cdk:Title>
+6708770
+
+> <PUBCHEM_COMPOUND_CID>
+6708770
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+642
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPa7DzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO6/c1-3-13-10-12(2)19(24,6-9-21)18(23)25-11-14-4-7-20-8-5-15(16(14)20)26-17(13)22/h3-4,12,15-16,21,24H,5-11H2,1-2H3/t12-,15-,16?,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HWYWCWRVBQNJQH-OBIBSVRBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+365.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.42078
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CCO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CCO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 522 25 116 3 68 27 39 28 5
+
+$$$$ +7082455
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.0915 0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3809 -0.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2255 1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6396 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1397 -1.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7483 3.2760 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9575 2.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0915 1.8042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3545 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7596 3.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8235 1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2439 2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8386 1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8235 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2255 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1397 -1.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7255 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6397 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4666 -1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1737 -2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6398 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9063 -1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2078 -2.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3575 2.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3602 1.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9890 1.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8180 2.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8883 3.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1700 3.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7551 2.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7986 1.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6188 1.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2489 0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2183 0.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9047 -1.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1110 -2.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1767 -0.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3298 -0.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1028 -1.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9604 -1.7531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9497 -3.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7694 -2.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0474 -3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2620 -0.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4381 -0.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7380 -1.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 42 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 2 3 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+7082455
+
+> <PUBCHEM_COMPOUND_CID>
+7082455
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+650
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/t14-,15+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCEVNJIUIMLVML-RVKKMQEKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(=C)[C@@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 116 4 57 25 68 26 5
+
+$$$$ +7224673
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 3.0000 0.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2321 -0.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7321 -0.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6568 3.2526 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8660 2.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0000 1.7808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2630 2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6681 3.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7321 1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1524 2.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7471 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7321 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 -0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7321 -1.9513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7321 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8660 -2.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7661 -1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8812 -2.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6428 -2.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2660 2.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2687 1.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7265 2.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8975 1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7968 3.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0785 3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6636 2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 1.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5273 0.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1494 0.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3309 0.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7879 -1.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9267 -1.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1673 -1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6056 -2.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3894 -2.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7736 -2.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2706 -2.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9889 -1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9117 -3.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1678 -3.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0413 -3.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1177 -2.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 16 4 1 6 0 0 0
+ 4 44 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+7224673
+
+> <PUBCHEM_COMPOUND_CID>
+7224673
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3/b11-9-,12-4+/t14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UAYZNOYHWPOXJQ-DJYWZVFOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C=C(/[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)\C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 4 67 25 58 26 5
+
+$$$$ +7457361
+ CDK 0422161907
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -2.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 0.0288 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.9712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 0.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 -1.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -2.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1619 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0279 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1619 3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0279 2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -1.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 0.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -1.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 0.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.8859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 1.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 0.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -0.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -2.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -2.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1619 0.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7589 2.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5648 1.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1619 3.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5648 2.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 32 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 35 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 19 1 6 0 0 0
+ 5 8 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+7457361
+
+> <PUBCHEM_COMPOUND_CID>
+7457361
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+335
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwAIMAAgCAAiBCAACCAAAgAAAIiAAIBIgKNCKAkRGEcAhmwACYmAfQwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-(phenylmethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-(phenylmethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-4-benzyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H20NO2/c17-11-13-6-8-16(9-7-14(18)15(13)16)10-12-4-2-1-3-5-12/h1-6,14-15,17-18H,7-11H2/q+1/t14-,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPDVSGSUYGUBLA-YGFGXBMJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+246.149404
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H20NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+246.3248
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)CO)CC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N+]2(CC=C([C@@H]2[C@@H]1O)CO)CC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+246.149404
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 513 14 813 15 814 16 815 17 816 18 817 18 83 9 34 19 6
+
+$$$$ +9548770
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.5667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.5890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.3440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.8328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -2.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8091 -2.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5200 0.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1215 -0.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3308 -1.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7294 -1.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6521 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -3.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8921 -2.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 22 1 1 0 0 0
+ 5 6 1 0 0 0 0
+ 5 23 1 1 0 0 0
+ 6 7 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 6 25 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 7 27 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 18 1 1 0 0 0
+ 12 33 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 19 1 1 0 0 0
+ 13 34 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+M END
+> <cdk:Title>
+9548770
+
+> <PUBCHEM_COMPOUND_CID>
+9548770
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+429
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4-/t13-,14-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HJOOXTWCVPOHPT-MNHUKLIDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+291.219829
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+291.42836
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(COCC2=CCN3C2C(CC3)OC1)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+291.219829
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 18 513 19 54 22 55 23 5
+
+$$$$ +9975102
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 6.5902 0.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9922 0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9745 -2.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0988 -0.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7419 -0.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5079 -1.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9334 3.2663 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7242 2.2945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5902 1.7945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3273 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9221 3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8582 1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4378 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8431 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8582 0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0994 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2334 -1.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7334 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2334 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5994 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5994 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7334 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4142 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6334 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4745 -3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0372 2.7950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3672 1.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6927 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8638 2.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5117 3.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7934 3.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8831 1.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9266 2.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0629 0.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0702 0.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4688 0.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8160 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1257 -0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8114 -2.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2100 -1.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0586 -2.6189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8526 -2.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4129 -2.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4730 -0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1950 -1.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8756 -3.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9129 -3.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 43 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 23 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <cdk:Title>
+9975102
+
+> <PUBCHEM_COMPOUND_CID>
+9975102
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+654
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYACAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIIPYyGCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-11-7-12(2)16(21)25-14-4-6-19-5-3-13(15(14)19)9-24-17(22)18(23,8-11)10-20/h3,14-15,20,23H,1-2,4-10H2/t14-,15?,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XGMROBARRIQNEE-STGLDUPZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C=C1CC(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C=C1CC(=C)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@](C1)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 3 58 26 39 27 6
+
+$$$$ +10023607
+ CDK 0422161907
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6557 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.5128 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.3467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9867 -2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3850 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1299 -1.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8589 -3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5934 -2.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1146 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 51 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 29 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 28 61 1 0 0 0 0
+M END
+> <cdk:Title>
+10023607
+
+> <PUBCHEM_COMPOUND_CID>
+10023607
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+655
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO6/c1-7-14(4)19(23)28-17-9-11-22-10-8-16(18(17)22)12-27-20(24)21(25,13(2)3)15(5)26-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15?,17-,18+,21?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VCEBYLMAPKBSMV-XHSCLZMASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+395.230788
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.48982
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.230788
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 17 319 41 38 29 5
+
+$$$$ +10095536
+ CDK 0422161907
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 1.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9305 1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4259 0.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3241 -2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5733 -0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -0.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6778 -2.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 3.4665 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 2.4665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7441 2.1575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1563 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 3.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9520 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2197 -0.1517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 11.1982 -0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 -1.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.2412 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1767 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5089 -1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4044 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1479 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0629 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3776 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9618 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6563 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9669 -3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6962 1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 2.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 3.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 2.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9962 4.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2071 4.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 4.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 4.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8450 2.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3382 1.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9314 0.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6326 -1.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0488 -1.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7834 -0.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3045 0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9196 -1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7016 -1.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0982 -1.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0111 0.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5323 1.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7977 0.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1695 -0.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7618 -0.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8703 -0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4736 -1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9644 1.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7712 -1.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5066 -1.7450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9841 -1.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 0.9466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 1.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 0.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3776 -3.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1596 -4.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5563 -3.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 25 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 59 1 0 0 0 0
+ 20 4 1 1 0 0 0
+ 4 31 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 28 1 0 0 0 0
+ 7 66 1 0 0 0 0
+ 8 31 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 33 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 27 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 30 65 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 32 67 1 0 0 0 0
+ 32 68 1 0 0 0 0
+ 32 69 1 0 0 0 0
+M END
+> <cdk:Title>
+10095536
+
+> <PUBCHEM_COMPOUND_CID>
+10095536
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+768
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3,3-dimethylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3,3-dimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3,3-dimethyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3,3-dimethyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H37NO8/c1-14(31-15(2)25)23(29,21(3,4)5)20(27)30-13-16-8-10-24-11-9-17(19(16)24)32-18(26)12-22(6,7)28/h8,14,17,19,28-29H,9-13H2,1-7H3/t14-,17+,19+,23+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ARGKVMQLDFIPLT-YJRTZFKFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+455.251917
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H37NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.54178
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.251917
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 33 518 3 620 4 5
+
+$$$$ +10251171
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9305 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4259 -0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0629 -2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5733 -1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7441 1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1563 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9520 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2197 -0.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 11.1982 -1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.2412 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1767 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5089 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4044 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1479 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3241 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3776 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9618 -0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6962 0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9962 3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2071 3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8450 2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3382 0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9314 -0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5520 -1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0488 -2.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7834 -1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3045 -0.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9196 -2.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7016 -2.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0982 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0111 -0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5323 0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7977 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1695 -1.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7618 -0.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7348 -3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5167 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9134 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9644 0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9351 -2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7712 -2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5066 -2.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9841 -1.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 0.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 0.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 24 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 56 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 57 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 64 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 30 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 29 63 1 0 0 0 0
+M END
+> <cdk:Title>
+10251171
+
+> <PUBCHEM_COMPOUND_CID>
+10251171
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+666
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3,3-dimethyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H35NO7/c1-13(23)21(27,19(2,3)4)18(25)28-12-14-7-9-22-10-8-15(17(14)22)29-16(24)11-20(5,6)26/h7,13,15,17,23,26-27H,8-12H2,1-6H3/t13-,15+,17+,21+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WQERHOOGQZHENU-DNNRVTFUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+413.241352
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H35NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.5051
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.241352
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 619 4 69 30 5
+
+$$$$ +10253491
+ CDK 0422161907
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 4.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -0.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9838 -2.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4560 -3.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.1050 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.7960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 3.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.5132 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8385 -1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -1.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4554 -3.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9264 -4.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 3.0198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3544 -1.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2247 -1.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9259 -2.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4524 -1.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -1.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.4642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3795 -4.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2184 -4.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4733 -3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 54 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 55 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 30 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 33 1 1 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 28 1 0 0 0 0
+ 24 29 2 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 30 32 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+10253491
+
+> <PUBCHEM_COMPOUND_CID>
+10253491
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+833
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetyloxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-7-13(2)19(25)32-17-9-11-23(29)10-8-16(18(17)23)12-30-20(26)22(28,21(5,6)27)14(3)31-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18+,22?,23?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SDRRGVDUZJMIDQ-NMVKFVFCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 33 510 2 320 21 323 44 3
+
+$$$$ +10412383
+ CDK 0422161907
+
+ 68 69 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0333 0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.9724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.9510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 -0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3439 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3224 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3616 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -2.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -2.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -1.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 -0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6942 -3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7416 -4.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6171 -4.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1946 -1.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9291 -0.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4503 -0.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 55 1 0 0 0 0
+ 5 22 1 0 0 0 0
+ 5 30 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 31 1 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 30 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 34 1 1 0 0 0
+ 12 14 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 28 1 0 0 0 0
+ 24 29 2 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 33 66 1 0 0 0 0
+ 33 67 1 0 0 0 0
+ 33 68 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+10412383
+
+> <PUBCHEM_COMPOUND_CID>
+10412383
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+849
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetoxy-2-hydroxy-2-(1-methoxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-acetyloxy-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetyloxy-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetyloxy-2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-acetoxy-2-hydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO9/c1-8-14(2)20(26)32-18-10-12-24(29)11-9-17(19(18)24)13-31-21(27)23(28,15(3)30-7)22(5,6)33-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15?,18-,19+,23?,24?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNBFPTRMAOPUSS-KZZVUKDTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+469.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+469.5253
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+469.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 34 510 2 320 22 323 45 3
+
+$$$$ +10548599
+ CDK 0422161907
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0747 1.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 -2.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3749 1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5997 2.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.3753 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2406 -0.0868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7507 -0.4876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3345 0.3121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4068 -1.2291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6117 0.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4207 1.3753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8302 0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1117 2.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3021 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1558 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9090 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4255 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7811 1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5214 2.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3257 -0.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8049 0.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2994 0.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6834 0.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2599 0.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3450 1.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7182 2.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 2.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 2.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9060 -1.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7233 -0.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4056 0.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5743 -0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3872 -1.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2438 -1.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6051 -2.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4802 -2.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5338 -1.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9436 -0.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1201 3.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3603 3.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9227 2.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 3 27 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 5 23 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 19 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 20 1 6 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 22 1 1 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 13 31 1 6 0 0 0
+ 14 16 1 0 0 0 0
+ 14 32 1 6 0 0 0
+ 15 25 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 18 26 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+10548599
+
+> <PUBCHEM_COMPOUND_CID>
+10548599
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+749
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-11-17(26-12(2)22)19(3)9-15(23)27-14-6-8-21-7-5-13(16(14)21)10-25-18(24)20(11,4)28-19/h5,11,14,16-17H,6-10H2,1-4H3/t11-,14-,16-,17-,19+,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OESZRLWLMTVLSC-ZWCSXSFXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+91.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 20 612 22 513 31 614 32 611 3 59 19 5
+
+$$$$ +10569935
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9702 -0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0906 2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.6598 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7507 -0.2030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2406 0.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4068 -0.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3345 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6117 1.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4207 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8302 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3021 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7524 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1558 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4255 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8087 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2994 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6834 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7182 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2599 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3450 1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7882 0.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1334 -0.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7166 -0.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9060 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7233 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4056 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6051 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4802 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5338 -1.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9436 -0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4358 -1.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 8 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 20 1 1 0 0 0
+ 10 21 1 1 0 0 0
+ 10 22 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 28 1 6 0 0 0
+ 13 14 1 0 0 0 0
+ 13 29 1 6 0 0 0
+ 14 16 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 25 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+10569935
+
+> <PUBCHEM_COMPOUND_CID>
+10569935
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-16-8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-15(21)18(3,25-16)17(2,22)10-16/h4,12,14,22H,5-10H2,1-3H3/t12-,14-,16+,17+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GWTBIOYPNDRFRJ-XGNQHNIGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC12CC(=O)OC3CCN4C3C(=CC4)COC(=O)C(O1)(C(C2)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@](O1)([C@@](C2)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 21 512 28 613 29 68 3 59 20 5
+
+$$$$ +10572157
+ CDK 0422161907
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 5.6490 2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4170 1.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4378 -1.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4272 1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8829 0.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9922 4.7327 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7830 3.7609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.6490 3.2609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3861 3.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9810 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 3.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4966 3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9019 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9170 -0.4712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9170 -0.4712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.6241 0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3653 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2997 -1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9173 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9582 -2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4790 -3.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4792 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9994 -3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5202 -4.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5205 -4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3580 4.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4260 2.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7515 3.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9226 4.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5706 5.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8522 5.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9419 3.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9854 4.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1217 2.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3155 1.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3181 2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5251 -0.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9797 -0.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1860 0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7269 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5369 -1.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8725 -1.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9321 0.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2975 -0.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9025 -1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4425 -2.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4235 -1.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1566 -2.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6193 -3.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3802 -3.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8429 -5.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2233 -5.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 29 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 30 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 31 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 6 0 0 0
+ 15 40 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+10572157
+
+> <PUBCHEM_COMPOUND_CID>
+10572157
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+641
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAKCAAAgAAAIiAFICIgLJjKAsRyHMAAmwAGaqAfa5igOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H27NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-8,15,18,20H,9-14H2,1-2H3/t15-,18+,20-,22+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UKOPPRQIGRESIX-BQULDOBHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+385.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+385.45348
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC(=O)O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+385.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 623 24 823 25 824 26 825 27 826 28 827 28 816 3 57 29 58 30 6
+
+$$$$ +10577975
+ CDK 0422161907
+
+ 72 74 0 0 0 0 0 0 0 0999 V2000
+ 5.9010 0.5228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 1.5932 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6177 2.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1226 2.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0434 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4827 0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2611 -1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1319 -4.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3608 4.7735 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 12.3608 3.7735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 13.3071 3.4687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 13.3071 5.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8907 4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4098 3.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4098 5.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8220 4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1008 2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8354 1.1465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.8573 0.9386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.8136 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6275 2.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5483 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1882 1.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3002 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5701 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5081 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7650 -2.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4592 -1.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9229 0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9729 -3.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6671 -2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9240 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3887 -5.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3619 2.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9195 3.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8444 5.3874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0560 5.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.3515 3.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.3515 4.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6620 5.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8728 5.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2020 4.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1224 1.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7147 2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2244 2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0489 1.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5699 -0.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1622 -0.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2340 2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4986 2.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0211 1.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6489 2.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7733 2.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7274 1.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9717 0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7254 -0.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1753 -1.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9199 -1.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3971 -0.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1551 -0.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7795 1.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0215 1.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5122 -3.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2568 -2.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7498 0.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5078 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9739 -4.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9280 -5.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8036 -5.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 2 34 1 0 0 0 0
+ 2 69 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 3 47 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 18 5 1 6 0 0 0
+ 5 24 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 33 1 0 0 0 0
+ 8 35 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 36 1 6 0 0 0
+ 11 13 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 1 0 0 0
+ 19 48 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 21 52 1 0 0 0 0
+ 21 53 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 54 1 0 0 0 0
+ 23 55 1 0 0 0 0
+ 23 56 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 24 58 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 31 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 28 32 2 0 0 0 0
+ 28 60 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 34 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 31 33 2 0 0 0 0
+ 31 65 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+ 34 68 1 0 0 0 0
+ 35 70 1 0 0 0 0
+ 35 71 1 0 0 0 0
+ 35 72 1 0 0 0 0
+M END
+> <cdk:Title>
+10577975
+
+> <PUBCHEM_COMPOUND_CID>
+10577975
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+741
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+15
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgQACAAADXzl2AayDoMABgyIAiDSCAKCCAAgIBAIiAFOCIgPNjKksR6GcCAmwBG6qAfa5iwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-5-(3-mercaptopropylthio)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxopentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxidanylidene-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-5-keto-5-(3-mercaptopropylthio)-2,3-dimethyl-2-p-anisyloxy-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H37NO6S2/c1-18(15-23(29)35-14-4-13-34)26(2,33-16-19-5-7-21(31-3)8-6-19)25(30)32-17-20-9-11-27-12-10-22(28)24(20)27/h5-9,18,22,24,28,34H,4,10-17H2,1-3H3/t18-,22-,24-,26+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QMFVMZAZOUXLEN-HKCIOVFBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.7
+
+> <PUBCHEM_EXACT_MASS>
+523.20623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H37NO6S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+523.70508
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(CC(=O)SCCCS)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCC3=CC=C(C=C3)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=C(C=C3)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+523.20623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 619 23 526 27 826 28 827 31 828 32 811 3 531 33 832 33 818 5 6
+
+$$$$ +10597940
+ CDK 0422161907
+
+ 59 62 0 0 0 0 0 0 0 0999 V2000
+ 5.6490 3.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4170 2.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4378 -0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4272 2.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8829 1.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0412 -4.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9922 5.5985 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7830 4.6267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6490 4.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3861 4.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9810 5.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 4.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4966 4.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9019 3.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 3.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9170 0.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9170 0.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6241 1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3653 2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2997 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9173 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9582 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4790 -2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4792 -2.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9994 -3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5202 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5205 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5617 -5.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3580 5.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4260 3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7515 4.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9226 5.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5706 5.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8522 6.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9419 4.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9854 5.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1217 3.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3155 2.6517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3181 3.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5251 0.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9797 0.5939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1860 1.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7269 -0.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5369 -1.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8725 -0.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9321 1.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2975 0.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9025 -0.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4425 -1.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4235 -0.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1566 -1.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6193 -3.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3802 -3.1308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8429 -4.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0323 -6.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8844 -6.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0911 -5.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 23 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 29 1 0 0 0 0
+ 6 30 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 31 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 32 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 1 0 0 0
+ 16 42 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+10597940
+
+> <PUBCHEM_COMPOUND_CID>
+10597940
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADXzhmAYyDoMABACIAiDSCAKCCAAgIAAIiAFOCIgPJjKEsR6HMCAmwBGaqAfa5iwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H29NO6/c1-15-12-20(25)30-19-9-11-24-10-8-17(21(19)24)14-28-22(26)23(15,2)29-13-16-4-6-18(27-3)7-5-16/h4-8,15,19,21H,9-14H2,1-3H3/t15-,19-,21-,23+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+INVJZTSCXDAUQG-COFZXWSMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+415.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+415.47946
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)OCC4=CC=C(C=C4)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]1(C)OCC4=CC=C(C=C4)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+415.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 524 25 824 26 825 27 826 28 827 29 828 29 817 3 68 31 69 32 6
+
+$$$$ +10639512
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.3852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5265 -0.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4159 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0092 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8484 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8010 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9254 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 2 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+10639512
+
+> <PUBCHEM_COMPOUND_CID>
+10639512
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+523
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6-/t12?,15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCWYTYBGRVJHCP-XIDOSSQPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 616 19 36 24 5
+
+$$$$ +10696910
+ CDK 0422161907
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -1.3515 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.3427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0039 2.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 2.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4295 -0.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8689 0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5180 -4.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7470 4.5934 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7470 3.5934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 3.2887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 4.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2768 4.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 4.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2082 4.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 0.9665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1998 1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.7585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0137 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6864 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8943 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1511 -2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8453 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3590 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0532 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3101 -3.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4691 -4.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7481 2.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2558 2.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2306 5.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4422 5.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7377 3.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7377 4.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0481 5.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2590 5.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5882 4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5086 1.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1009 2.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6105 2.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6370 0.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6202 2.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8848 2.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4072 1.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0351 1.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1595 1.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1136 1.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3578 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1115 -0.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4526 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6183 -1.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 0.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1433 -1.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9014 -2.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5615 -2.1365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3061 -1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8983 -3.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6429 -3.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2775 -5.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0587 -5.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6607 -4.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 2 27 1 0 0 0 0
+ 10 3 1 1 0 0 0
+ 3 46 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 17 5 1 6 0 0 0
+ 5 23 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 33 1 0 0 0 0
+ 7 34 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 35 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 36 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 11 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 12 40 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 16 45 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 19 21 1 1 0 0 0
+ 19 22 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 21 52 1 0 0 0 0
+ 21 53 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 22 54 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 55 1 0 0 0 0
+ 23 56 1 0 0 0 0
+ 25 29 2 0 0 0 0
+ 25 30 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 28 61 1 0 0 0 0
+ 28 62 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 63 1 0 0 0 0
+ 30 32 2 0 0 0 0
+ 30 64 1 0 0 0 0
+ 31 33 2 0 0 0 0
+ 31 65 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+ 34 68 1 0 0 0 0
+ 34 69 1 0 0 0 0
+M END
+> <cdk:Title>
+10696910
+
+> <PUBCHEM_COMPOUND_CID>
+10696910
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+758
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAA0QAAAAAAQAAABAAAAHgQACAAADXzl2AayDoMABgiIAiDSCAKCCQAgIBAIiAFOCIgPNjKksR6GcCAmwBGaqAfQ4CwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-p-anisyloxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H35NO5S2/c1-18(15-23-33-13-4-14-34-23)26(2,32-16-19-5-7-21(30-3)8-6-19)25(29)31-17-20-9-11-27-12-10-22(28)24(20)27/h5-9,15,18,22,24,28H,4,10-14,16-17H2,1-3H3/t18-,22-,24-,26+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RKCDMWYJMSCABJ-HKCIOVFBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.3
+
+> <PUBCHEM_EXACT_MASS>
+505.195665
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H35NO5S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+505.6898
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C=C1SCCCS1)C(C)(C(=O)OCC2=CCN3C2C(CC3)O)OCC4=CC=C(C=C4)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=C(C=C4)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+505.195665
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 21 525 29 825 30 829 31 810 3 530 32 831 33 832 33 817 5 69 35 6
+
+$$$$ +10710914
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.3852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2722 -0.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1616 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7549 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5941 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5467 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 2 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+10710914
+
+> <PUBCHEM_COMPOUND_CID>
+10710914
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+523
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCWYTYBGRVJHCP-LMSYJOKPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 616 19 36 24 5
+
+$$$$ +10719345
+ CDK 0422161907
+
+ 65 68 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -1.9951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.3009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0039 1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 1.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4295 -0.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8689 -0.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7470 3.9498 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7470 2.9498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 2.6451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2768 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2082 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 0.3229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1998 0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0137 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6864 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8943 -2.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1511 -2.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8453 -2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3590 -3.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0532 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3101 -4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7481 2.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2558 2.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2306 4.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4422 4.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7377 3.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7377 3.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0481 4.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2590 4.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5882 3.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5086 1.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1009 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6105 1.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6370 -0.0139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6202 1.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8848 1.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4072 1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0351 1.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1595 1.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1136 0.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -1.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3578 -0.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1115 -1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4526 -1.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6183 -1.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 0.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -0.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1433 -2.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9014 -2.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5615 -2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3061 -2.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8983 -4.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6429 -3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4390 -4.8653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 9 3 1 1 0 0 0
+ 3 44 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 16 5 1 6 0 0 0
+ 5 22 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 33 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 34 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 10 36 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 11 38 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 1 0 0 0
+ 17 21 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 20 51 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 52 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 24 29 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 25 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 61 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 32 2 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M END
+> <cdk:Title>
+10719345
+
+> <PUBCHEM_COMPOUND_CID>
+10719345
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+713
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAA0QAAAAAAQAAABAAAAHgQACAAADXzl2AayCIMABgiIAiDSCAKCAQAgABAIiAFICIgLNjKgsRyGcAAmwAGaqAfQwCAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-benzyloxy-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxybutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-benzoxy-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H33NO4S2/c1-18(15-22-31-13-6-14-32-22)25(2,30-16-19-7-4-3-5-8-19)24(28)29-17-20-9-11-26-12-10-21(27)23(20)26/h3-5,7-9,15,18,21,23,27H,6,10-14,16-17H2,1-2H3/t18-,21-,23-,25+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QKHORLUUQKOFTH-VTBBIAPYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.3
+
+> <PUBCHEM_EXACT_MASS>
+475.185101
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H33NO4S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+475.66382
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C=C1SCCCS1)C(C)(C(=O)OCC2=CCN3C2C(CC3)O)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+475.185101
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 20 524 28 824 29 828 30 829 31 89 3 530 32 831 32 816 5 68 33 6
+
+$$$$ +10759513
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4550 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2938 -2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9936 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 45 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 49 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+10759513
+
+> <PUBCHEM_COMPOUND_CID>
+10759513
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+555
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,8R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4-/t11?,13-,14-,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RXOCMPDBRBLXGB-GMULIJCVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 619 36 320 37 38 25 5
+
+$$$$ +10838897
+ CDK 0422161907
+
+ 68 70 0 0 0 0 0 0 0 0999 V2000
+ 5.9010 -0.3009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 0.7696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6177 1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1226 1.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0434 -0.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4827 -0.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2611 -1.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3608 3.9498 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 12.3608 2.9498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 13.3071 2.6451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 13.3071 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8907 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4098 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4098 4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8220 3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1008 1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8354 0.3229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.8573 0.1150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.8136 0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5483 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6275 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1882 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3002 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5701 -1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5081 -2.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9229 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7650 -2.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4592 -2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9729 -3.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6671 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9240 -4.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3619 2.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9195 2.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8444 4.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0560 4.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.3515 3.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.3515 3.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6620 4.8252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8728 4.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2020 3.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1224 1.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7147 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2244 1.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0489 0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5699 -1.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1622 -0.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2340 1.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4986 1.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0211 1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6489 1.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7733 1.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7274 0.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9717 -0.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7254 -1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3971 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1551 -1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1753 -2.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9199 -2.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7795 0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0215 0.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5122 -4.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2568 -3.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0529 -4.8653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7498 -0.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5078 -0.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 33 1 0 0 0 0
+ 2 68 1 0 0 0 0
+ 10 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 17 5 1 6 0 0 0
+ 5 23 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 34 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 1 0 0 0
+ 18 46 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 55 1 0 0 0 0
+ 23 56 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 28 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 28 31 2 0 0 0 0
+ 28 60 1 0 0 0 0
+ 29 33 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 32 2 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 33 66 1 0 0 0 0
+ 33 67 1 0 0 0 0
+M END
+> <cdk:Title>
+10838897
+
+> <PUBCHEM_COMPOUND_CID>
+10838897
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+696
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+14
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgQACAAADXzl2AayCIMABgyIAiDSCAKCAAAgABAIiAFICIgLNjKgsRyGcAAmwAG6qAfaxiAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-benzyloxy-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-5-(3-mercaptopropylthio)-2,3-dimethyl-5-oxo-2-phenylmethoxypentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dimethyl-5-oxo-2-phenylmethoxy-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dimethyl-5-oxidanylidene-2-phenylmethoxy-5-(3-sulfanylpropylsulfanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-benzoxy-5-keto-5-(3-mercaptopropylthio)-2,3-dimethyl-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H35NO5S2/c1-18(15-22(28)33-14-6-13-32)25(2,31-16-19-7-4-3-5-8-19)24(29)30-17-20-9-11-26-12-10-21(27)23(20)26/h3-5,7-9,18,21,23,27,32H,6,10-17H2,1-2H3/t18-,21-,23-,25+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UCTQZGMHVZHWKF-VTBBIAPYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.7
+
+> <PUBCHEM_EXACT_MASS>
+493.195665
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H35NO5S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+493.6791
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(CC(=O)SCCCS)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+493.195665
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 22 525 27 825 28 827 30 828 31 810 3 530 32 831 32 817 5 69 34 6
+
+$$$$ +10938567
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 5.5853 -3.0357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6949 0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1205 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5599 -0.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0074 -3.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4380 3.2167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4380 2.2167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3842 1.9120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3842 3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9678 2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 3.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8991 2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1779 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -0.4102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.6181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8907 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7047 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3774 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3383 -2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5363 -3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4391 1.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9967 1.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9216 3.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1332 4.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4287 2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4287 3.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7391 4.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9500 3.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2791 2.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1995 0.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7919 0.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3015 0.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1260 -0.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6471 -2.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2394 -1.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3111 0.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5758 1.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0982 0.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7261 0.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8504 0.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8046 -0.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0488 -1.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8025 -2.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -0.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -0.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -1.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3447 -3.9343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1260 -3.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7279 -2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 10 2 1 1 0 0 0
+ 2 40 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 24 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 26 1 0 0 0 0
+ 6 59 1 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 1 0 0 0
+ 18 41 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 26 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+M END
+> <cdk:Title>
+10938567
+
+> <PUBCHEM_COMPOUND_CID>
+10938567
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+649
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQACAAADXzhgAaCCAMABgiIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQQGUAAGwACaMYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxo-hexanoic acid
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-[(methylthio)methoxy]-6-oxohexanoic acid
+
+> <PUBCHEM_IUPAC_NAME>
+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxohexanoic acid
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(2Z,4R,5R)-2-ethylidene-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxidanylidene-6-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]hexanoic acid
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-[(2R,3R)-4-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4-keto-2,3-dimethyl-3-[(methylthio)methoxy]butyl]but-2-enoic acid
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6S/c1-5-14(18(23)24)10-13(2)20(3,27-12-28-4)19(25)26-11-15-6-8-21-9-7-16(22)17(15)21/h5-6,13,16-17,22H,7-12H2,1-4H3,(H,23,24)/b14-5-/t13-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HQWCKQWMUODDSZ-YFOYFHJSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+413.187209
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.52824
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCSC)C(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C[C@@H](C)[C@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCSC)\C(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+122
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.187209
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 22 510 2 517 4 59 29 6
+
+$$$$ +10939203
+ CDK 0422161907
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
+ 6.3344 0.7054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -0.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4754 -0.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4684 1.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8344 1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3344 0.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -2.1606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 -1.1606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -0.8516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 -1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -0.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 -1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5249 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6817 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6322 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8384 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3765 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7889 -3.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3270 -1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5332 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 -0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 -2.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 -3.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -1.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -2.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 -3.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 -2.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2144 -3.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -3.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4544 -3.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 -1.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8169 0.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0370 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 -0.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0620 -1.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5943 -2.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 1.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 3.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3769 -3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2486 -0.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 3.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9168 -3.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7885 -1.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1225 -2.6018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 7 2 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 18 46 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 30 2 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 56 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+M CHG 1 5 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+10939203
+
+> <PUBCHEM_COMPOUND_CID>
+10939203
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+724
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADBzhmAYyAIMABACAAiBCADCCAAAgAAAIiAAICIgLJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_NAME>
+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H27NO6S/c1-24-14-12-21(18-28-16-19-8-4-2-5-9-19)23(24,30-31(25,26)27)22(13-15-24)29-17-20-10-6-3-7-11-20/h2-12,22H,13-18H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AHUPJHWAHDVATA-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+445.155909
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H27NO6S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+445.52858
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+93.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+445.155909
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 21 819 22 89 2 321 24 822 25 823 26 823 27 824 28 825 28 826 29 827 30 829 31 810 3 330 31 88 15 3
+
+$$$$ +10991752
+ CDK 0422161907
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
+ 8.7406 -0.9100 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0512 -1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6911 -0.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7900 -1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0017 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1007 -2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8837 -1.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2804 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4985 -0.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5974 -0.6313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2007 -1.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9827 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7726 -3.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5545 -3.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9512 -2.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1944 -2.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5911 -1.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8091 -0.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9081 -1.5818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5114 -2.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2933 -2.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 7 3 1 6 0 0 0
+ 3 20 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 25 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 18 46 1 0 0 0 0
+ 18 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 19 49 1 0 0 0 0
+ 19 50 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+M END
+> <cdk:Title>
+10991752
+
+> <PUBCHEM_COMPOUND_CID>
+10991752
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+545
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6MAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADDzhoAZCCAMABAGIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H33NO3Si/c1-8-14(2)18(21)23-16-10-12-20-11-9-15(17(16)20)13-22-24(6,7)19(3,4)5/h8-9,16-17H,10-13H2,1-7H3/b14-8-/t16-,17-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QJWKDNNDUHFPHO-VBCUDDOQSA-N
+
+> <PUBCHEM_EXACT_MASS>
+351.22297
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H33NO3Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.55572
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.22297
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 3 66 25 5
+
+$$$$ +10992912
+ CDK 0422161907
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5384 3.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8884 -3.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.8899 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.9122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.4234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5395 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.5096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1473 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8544 -3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5616 -3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.5534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3291 -0.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7879 -0.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3894 -1.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 -2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9868 -3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7462 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1232 -4.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -4.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -3.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 21 4 1 1 0 0 0
+ 4 27 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 22 1 6 0 0 0
+ 17 40 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 24 1 6 0 0 0
+ 18 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+10992912
+
+> <PUBCHEM_COMPOUND_CID>
+10992912
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+705
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAEAAAADXzhgAYCCAMQBACIAiDSCAKAAAAgAAAgCAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14-,16+,17+,20-,21?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GQVHLPXCFNBWGC-JHFBSSHUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+97
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 517 22 618 24 68 2 321 4 59 29 5
+
+$$$$ +10996028
+ CDK 0422161907
+
+112113 0 0 0 0 0 0 0 0999 V2000
+ 3.4863 0.6132 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4922 1.4519 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 -4.1948 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6860 2.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1815 2.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1554 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5983 -1.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0388 3.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2925 -1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9461 4.8639 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.9461 3.8639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.9951 3.5549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4073 4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9951 5.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8923 3.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8923 5.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4759 4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2030 2.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1117 0.2859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1336 0.0780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7431 -0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4207 1.2369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 12.8028 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7079 2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3989 1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7808 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9257 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8172 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2294 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4427 1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5416 1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0740 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4123 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3415 -0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7516 1.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1135 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7534 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8523 0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0680 0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8062 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0631 -3.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4789 -5.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2929 -4.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2492 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9472 3.0139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4335 3.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9465 4.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9465 3.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2472 5.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4581 5.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4297 5.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6413 5.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0959 4.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5892 2.5213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1824 1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9201 -0.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6123 1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3201 -0.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1957 -0.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2416 -0.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5321 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7968 1.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3192 0.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2779 1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4023 1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3564 0.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6443 0.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6902 1.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8146 1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6353 1.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0320 1.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2501 2.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3490 1.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9523 0.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7343 0.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5348 1.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9515 -1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8271 -1.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8730 -0.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6592 1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6133 0.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 2.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3367 2.4408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2908 1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5242 -0.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3061 -1.0385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7028 -0.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9460 0.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.3427 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5607 1.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6597 0.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2630 -0.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0449 -0.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8764 0.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6745 0.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1348 -3.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3811 -2.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7346 -2.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4882 -3.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1640 -3.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6864 -4.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4218 -5.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3781 -4.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8556 -3.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1203 -3.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8725 -5.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6078 -5.7794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0854 -5.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 42 1 0 0 0 0
+ 3 43 1 0 0 0 0
+ 3 44 1 0 0 0 0
+ 3 45 1 0 0 0 0
+ 12 4 1 6 0 0 0
+ 4 24 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 20 6 1 6 0 0 0
+ 7 35 1 0 0 0 0
+ 7 41 1 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 35 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 46 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 47 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 48 1 0 0 0 0
+ 13 49 1 0 0 0 0
+ 14 50 1 0 0 0 0
+ 14 51 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 52 1 0 0 0 0
+ 16 53 1 0 0 0 0
+ 17 54 1 0 0 0 0
+ 18 55 1 0 0 0 0
+ 18 56 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 26 1 1 0 0 0
+ 19 57 1 0 0 0 0
+ 20 27 1 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 36 1 1 0 0 0
+ 22 58 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 40 2 0 0 0 0
+ 26 59 1 0 0 0 0
+ 26 60 1 0 0 0 0
+ 26 61 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 27 63 1 0 0 0 0
+ 27 64 1 0 0 0 0
+ 28 65 1 0 0 0 0
+ 28 66 1 0 0 0 0
+ 28 67 1 0 0 0 0
+ 29 68 1 0 0 0 0
+ 29 69 1 0 0 0 0
+ 29 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+ 30 72 1 0 0 0 0
+ 30 73 1 0 0 0 0
+ 31 74 1 0 0 0 0
+ 31 75 1 0 0 0 0
+ 31 76 1 0 0 0 0
+ 32 79 1 0 0 0 0
+ 32 80 1 0 0 0 0
+ 32 81 1 0 0 0 0
+ 33 77 1 0 0 0 0
+ 33 84 1 0 0 0 0
+ 33 85 1 0 0 0 0
+ 34 78 1 0 0 0 0
+ 34 82 1 0 0 0 0
+ 34 83 1 0 0 0 0
+ 36 86 1 0 0 0 0
+ 36 87 1 0 0 0 0
+ 36 88 1 0 0 0 0
+ 37 89 1 0 0 0 0
+ 37 90 1 0 0 0 0
+ 37 91 1 0 0 0 0
+ 38 92 1 0 0 0 0
+ 38 93 1 0 0 0 0
+ 38 94 1 0 0 0 0
+ 39 95 1 0 0 0 0
+ 39 96 1 0 0 0 0
+ 39 97 1 0 0 0 0
+ 40 98 1 0 0 0 0
+ 40 99 1 0 0 0 0
+ 41 42 1 0 0 0 0
+ 41100 1 0 0 0 0
+ 41101 1 0 0 0 0
+ 42102 1 0 0 0 0
+ 42103 1 0 0 0 0
+ 43110 1 0 0 0 0
+ 43111 1 0 0 0 0
+ 43112 1 0 0 0 0
+ 44104 1 0 0 0 0
+ 44105 1 0 0 0 0
+ 44106 1 0 0 0 0
+ 45107 1 0 0 0 0
+ 45108 1 0 0 0 0
+ 45109 1 0 0 0 0
+M END
+> <cdk:Title>
+10996028
+
+> <PUBCHEM_COMPOUND_CID>
+10996028
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+1110
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+18
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB+OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(2-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+6-O-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(2-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C35H67NO6Si3/c1-25(27(3)35(10,42-45(16,17)34(7,8)9)32(38)39-22-23-43(11,12)13)26(2)31(37)41-29-19-21-36-20-18-28(30(29)36)24-40-44(14,15)33(4,5)6/h18,25,27,29-30H,2,19-24H2,1,3-17H3/t25-,27+,29+,30+,35+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PFMJVDOVYYEGNC-AMYMUGMBSA-N
+
+> <PUBCHEM_EXACT_MASS>
+681.427618
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C35H67NO6Si3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+682.16608
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)C(C)(C(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@H](C)[C@](C)(C(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+681.427618
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+45
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 46 519 26 522 36 512 4 620 6 6
+
+$$$$ +11008580
+ CDK 0422161907
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 5.8041 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 1.5550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 0.5550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4935 0.2503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4935 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0771 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 0.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0308 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2424 2.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8484 2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0592 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3884 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4108 -0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 23 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 12 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 14 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <cdk:Title>
+11008580
+
+> <PUBCHEM_COMPOUND_CID>
+11008580
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+262
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFBoAoQAEUAAGwACYIYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H13NO3/c1-13-9(12)6-2-4-10-5-3-7(11)8(6)10/h2,7-8,11H,3-5H2,1H3/t7-,8-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HNTFUECJXOPKTH-HTQZYQBOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+183.089543
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H13NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+183.20442
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(=O)C1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+183.089543
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 14 6
+
+$$$$ +11011039
+ CDK 0422161907
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 3.2601 -0.9130 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5691 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0642 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8073 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8073 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7535 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7535 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8563 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3371 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8563 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2685 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2111 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6420 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9021 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8084 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3660 1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2909 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5025 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7980 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7980 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1084 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3193 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6485 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5689 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1612 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5006 -0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7194 -0.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1174 -1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0195 -1.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8008 -1.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4027 -0.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0524 -2.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4504 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2317 -3.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -0.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7105 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4918 -2.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0937 -1.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6709 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 6 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 19 1 6 0 0 0
+ 6 9 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 12 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+M END
+> <cdk:Title>
+11011039
+
+> <PUBCHEM_COMPOUND_CID>
+11011039
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+346
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAACEAADDzhoAZCAAMAAgGAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYAAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H27NO2Si/c1-14(2,3)18(4,5)17-10-11-6-8-15-9-7-12(16)13(11)15/h6,12-13,16H,7-10H2,1-5H3/t12-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JQANTWTZZUCARH-CHWSQXEVSA-N
+
+> <PUBCHEM_EXACT_MASS>
+269.181106
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H27NO2Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+269.45518
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)[Si](C)(C)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)[Si](C)(C)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+32.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+269.181106
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 3 55 19 6
+
+$$$$ +11014516
+ CDK 0422161907
+
+ 51 51 0 0 0 0 0 0 0 0999 V2000
+ 5.4254 0.2033 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8019 -0.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4254 0.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7894 -2.9720 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9254 -1.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0244 -1.5534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3393 -2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8264 -1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8112 -3.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7541 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0489 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3396 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6436 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9309 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6934 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1596 -2.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4266 -1.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9375 -1.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8276 -2.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2375 -3.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9848 -3.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1975 -0.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5315 -3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2985 -3.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6075 -0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4355 -0.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6944 0.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9590 -2.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0360 1.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6375 1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1084 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3203 1.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9488 1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3473 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2478 0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0360 -0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1700 2.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7714 3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3957 1.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6076 1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0034 3.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1564 3.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3834 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7735 1.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4229 0.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2265 0.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 6 2 1 1 0 0 0
+ 2 27 1 0 0 0 0
+ 3 11 1 0 0 0 0
+ 3 32 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 21 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 12 2 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 20 51 1 0 0 0 0
+M END
+> <cdk:Title>
+11014516
+
+> <PUBCHEM_COMPOUND_CID>
+11014516
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+278
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAACAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+dibutyltin;(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H13NO2.2C4H9.Sn/c10-5-6-1-3-9-4-2-7(11)8(6)9;2*1-3-4-2;/h1,7-8,10-11H,2-5H2;2*1,3-4H2,2H3;/t7-,8-;;;/m1.../s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JLWGDLLRANUUSM-MVYICHOISA-N
+
+> <PUBCHEM_EXACT_MASS>
+389.137674
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H31NO2Sn
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+388.13284
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCC[Sn]CCCC.C1CN2CC=C(C2C1O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCC[Sn]CCCC.C1CN2CC=C([C@@H]2[C@@H]1O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+43.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.137674
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+2
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 2 55 21 6
+
+$$$$ +11058357
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 7.4266 -3.2987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.2914 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.3138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.6192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.1081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -1.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3925 -3.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 4.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 4.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 0.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -1.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7854 -2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2218 -1.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2320 -4.1564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9914 -3.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5530 -2.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 25 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 39 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+11058357
+
+> <PUBCHEM_COMPOUND_CID>
+11058357
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+661
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQAAAAADXzhgAaCCAMABAiIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO5S/c1-5-14-10-13(2)20(3,25-12-27-4)19(23)24-11-15-6-8-21-9-7-16(17(15)21)26-18(14)22/h5-6,13,16-17H,7-12H2,1-4H3/b14-5+/t13-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CZNCNRXIGIVAOM-YPVPIWALSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+395.176644
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO5S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.51296
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OCSC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.176644
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 4 68 28 59 29 5
+
+$$$$ +11068907
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8884 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1473 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8544 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5616 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 3.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 4.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3291 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7879 -0.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3894 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9868 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7462 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1232 -3.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -3.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -3.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 26 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 23 1 6 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 6 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+11068907
+
+> <PUBCHEM_COMPOUND_CID>
+11068907
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14-,16+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JXBORMBEFXOVIC-KLIMDWFUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 23 617 21 619 3 58 28 59 29 5
+
+$$$$ +11241297
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 3.9563 -0.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4518 -0.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2164 1.5686 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2164 0.5686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2653 0.2595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6775 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 1.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7462 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4732 -0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2175 -0.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6530 0.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 1.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 0.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5175 2.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7284 2.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7000 2.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9116 2.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3662 1.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8594 -0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4527 -1.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -0.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -1.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 -2.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 -2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 -1.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 0.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 0.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 -0.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6444 -1.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5 1 1 1 0 0 0
+ 1 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 36 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 16 1 1 0 0 0
+ 5 6 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 12 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+M END
+> <cdk:Title>
+11241297
+
+> <PUBCHEM_COMPOUND_CID>
+11241297
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+267
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAHUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+[(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H21NO2/c1-12(2,3)15-10-5-7-13-6-4-9(8-14)11(10)13/h4,10-11,14H,5-8H2,1-3H3/t10-,11+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MRTUVLNZYLBMRN-WDEREUQCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+211.157229
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H21NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+211.30064
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)O[C@H]1CCN2[C@@H]1C(=CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+32.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+211.157229
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 54 16 5
+
+$$$$ +11436705
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 -0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 1.6590 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 0.6590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4716 0.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.0552 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7393 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5546 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9670 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 -0.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 -0.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 2.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3665 1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6114 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3460 -1.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8671 -0.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9479 -1.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4267 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1612 -1.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5737 0.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0948 0.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3603 0.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 19 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+M END
+> <cdk:Title>
+11436705
+
+> <PUBCHEM_COMPOUND_CID>
+11436705
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+357
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBoAoQAHEAAGwACYIYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl (7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl (7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl (7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO3/c1-5-17-13(16)10-6-8-15-9-7-11(12(10)15)18-14(2,3)4/h6,11-12H,5,7-9H2,1-4H3/t11-,12+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CHSOWXPCXIGWLR-NWDGAFQWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+253.167794
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+253.33732
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1=CCN2C1C(CC2)OC(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+253.167794
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 19 6
+
+$$$$ +11522514
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 9.0360 0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 0.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0458 0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -0.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9010 -1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7791 2.9510 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7791 1.9510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7253 1.6463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7253 3.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3089 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8281 1.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8281 3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2403 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5190 0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 -0.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4616 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3225 -2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2319 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1105 -3.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3952 -3.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4276 -1.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7802 1.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2879 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2627 3.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4743 3.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7698 2.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7698 2.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0802 3.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2911 3.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6203 2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5407 0.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1330 0.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6427 0.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9912 -1.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8420 -1.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2362 -3.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4672 -0.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7289 -3.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5991 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4922 -2.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1630 -2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8204 -3.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6274 -3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0990 -0.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9018 -1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7562 -1.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4562 0.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 34 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 18 4 1 6 0 0 0
+ 4 49 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+M END
+> <cdk:Title>
+11522514
+
+> <PUBCHEM_COMPOUND_CID>
+11522514
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+450
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPYQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-4-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methyl-valeric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-10(2)8-16(21,11(3)18)15(20)22-9-12-4-6-17-7-5-13(19)14(12)17/h4,10-11,13-14,18-19,21H,5-9H2,1-3H3/t11-,13-,14+,16-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GUUJALLPQBZBHH-ZIEJDFEHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](CC(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 615 3 518 4 67 23 6
+
+$$$$ +11594349
+ CDK 0422161907
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 2.6924 -0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3981 0.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9893 2.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9741 2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1693 -2.5192 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1321 -1.5258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.1924 -1.1838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6266 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2154 -2.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0718 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1252 -2.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.6670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6321 1.3098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6817 -1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5718 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6321 2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6321 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7660 2.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4981 2.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9308 -1.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3430 -1.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1585 -1.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1702 -2.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6772 -3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4612 -3.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8931 -3.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6725 -3.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3041 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3014 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9972 -0.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1258 -0.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1690 1.9998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 1.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 1.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 0.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0760 3.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2291 3.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4560 2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8081 2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0350 3.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1881 3.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3787 1.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 13 3 1 1 0 0 0
+ 3 43 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 21 1 6 0 0 0
+ 7 8 1 0 0 0 0
+ 7 22 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 14 2 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 18 1 6 0 0 0
+ 12 29 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+M END
+> <cdk:Title>
+11594349
+
+> <PUBCHEM_COMPOUND_CID>
+11594349
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+447
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAEgAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO4/c1-9(2)15(18)10(3)20-12-5-7-16-6-4-11(13(12)16)8-19-14(15)17/h4,9-10,12-13,18H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GHJHIMQAAAKCNI-BPGGGUHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+281.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+281.34742
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(O1)CC3)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@@](C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+59
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+281.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 18 613 3 56 21 67 22 6
+
+$$$$ +11618501
+ CDK 0422161907
+
+ 69 71 0 0 0 0 0 0 0 0999 V2000
+ 5.8041 1.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 0.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 3.3494 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 2.3494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4935 2.0447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0771 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4935 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 3.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7826 0.8879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.0933 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4254 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0718 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4505 1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4469 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7396 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7146 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7361 -1.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3825 -1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0253 -2.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7791 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1363 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7181 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4290 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0038 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3574 -3.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 1.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 1.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 2.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 3.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0308 3.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2424 4.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8484 4.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0592 3.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3884 2.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5900 1.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9119 1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8645 2.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9890 2.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6396 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1537 0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3220 -2.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9891 -1.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4186 -2.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7256 0.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9437 0.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5470 0.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3176 -0.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3650 -1.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2406 -1.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5903 -0.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3248 0.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8460 0.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0183 1.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2364 2.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8396 1.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8960 -3.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9434 -4.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8189 -4.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8759 -3.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6104 -3.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1316 -2.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -0.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 12 1 1 1 0 0 0
+ 2 14 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 31 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 32 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 33 1 0 0 0 0
+ 7 34 1 0 0 0 0
+ 8 35 1 0 0 0 0
+ 8 36 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 37 1 0 0 0 0
+ 9 38 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 14 1 0 0 0 0
+ 11 39 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 40 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 2 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 27 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 23 29 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 28 64 1 0 0 0 0
+ 28 65 1 0 0 0 0
+ 28 66 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 29 63 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 30 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+M END
+> <cdk:Title>
+11618501
+
+> <PUBCHEM_COMPOUND_CID>
+11618501
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+608
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiDSCACCAAAgAAAAiAEICMgKJjqAsRiHMAAmwAGYqYfayPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (7R,8R)-7-[(1S)-1-(2,4,6-triisopropylphenyl)ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(7R,8R)-7-[(1S)-1-(2,4,6-triisopropylphenyl)ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H39NO3/c1-15(2)19-13-21(16(3)4)24(22(14-19)17(5)6)18(7)30-23-10-12-27-11-9-20(25(23)27)26(28)29-8/h9,13-18,23,25H,10-12H2,1-8H3/t18-,23+,25+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KFWGWTXUFJWDDC-XYURVEJXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+5.4
+
+> <PUBCHEM_EXACT_MASS>
+413.292994
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H39NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.59276
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1=CC(=C(C(=C1)C(C)C)C(C)OC2CCN3C2C(=CC3)C(=O)OC)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H](C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)O[C@@H]2CCN3[C@@H]2C(=CC3)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.292994
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 56 1 513 15 813 16 815 21 816 22 820 21 820 22 85 31 6
+
+$$$$ +11811349
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 7.7557 -3.2987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 3.2914 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 2.3138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.6192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.1081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -1.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7216 -3.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 4.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 4.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 0.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 0.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 0.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -1.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1145 -2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5509 -1.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5612 -4.1564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 -3.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8821 -2.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 25 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 39 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+11811349
+
+> <PUBCHEM_COMPOUND_CID>
+11811349
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+661
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQAAAAADXzhgAaCCAMABAiIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO5S/c1-5-14-10-13(2)20(3,25-12-27-4)19(23)24-11-15-6-8-21-9-7-16(17(15)21)26-18(14)22/h5-6,13,16-17H,7-12H2,1-4H3/b14-5-/t13-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CZNCNRXIGIVAOM-YFOYFHJSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+395.176644
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO5S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.51296
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OCSC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.176644
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 4 68 28 59 29 5
+
+$$$$ +11827237
+ CDK 0422161907
+
+ 65 68 0 0 0 0 0 0 0 0999 V2000
+ 6.3344 0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4754 -0.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8344 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3344 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3344 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -2.4330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4684 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -1.4330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -1.1240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -2.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5249 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6817 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6322 -2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4684 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 2.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8384 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3765 -1.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7889 -3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3270 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5332 -2.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3344 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 -1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 -3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 -3.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 -3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 -3.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2144 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4544 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8169 0.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0370 -0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 -0.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0620 -1.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5943 -2.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 1.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 3.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3769 -3.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2486 -0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 3.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9168 -3.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7885 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1225 -2.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9544 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3344 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7144 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 7 35 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 26 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 18 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 29 2 0 0 0 0
+ 25 30 1 0 0 0 0
+ 27 31 2 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 33 2 0 0 0 0
+ 30 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 32 34 2 0 0 0 0
+ 32 60 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 61 1 0 0 0 0
+ 34 62 1 0 0 0 0
+ 35 63 1 0 0 0 0
+ 35 64 1 0 0 0 0
+ 35 65 1 0 0 0 0
+M CHG 1 8 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+11827237
+
+> <PUBCHEM_COMPOUND_CID>
+11827237
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+875
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAQAAADBzhmAYyCIMABACgAiBCADCCAAAgAAAIiAAICIgbJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1Z)-N-[[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]-1-methoxy-methanimidate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate
+
+> <PUBCHEM_IUPAC_NAME>
+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1Z)-N-[[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]-1-methoxy-formimidate
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H30N2O7S/c1-27-15-13-22(19-32-17-20-9-5-3-6-10-20)25(27,34-35(29,30)26-24(28)31-2)23(14-16-27)33-18-21-11-7-4-8-12-21/h3-13,23H,14-19H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TXSPRCVZQVKAMS-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.2
+
+> <PUBCHEM_EXACT_MASS>
+502.177372
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H30N2O7S
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+502.5799
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)N=C([O-])OC)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)/N=C(/[O-])\OC)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+115
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+502.177372
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 2 321 23 821 24 823 27 824 28 825 29 825 30 827 31 828 31 829 32 812 3 330 33 832 34 833 34 89 17 3
+
+$$$$ +11827238
+ CDK 0422161907
+
+ 66 69 0 0 0 0 0 0 0 0999 V2000
+ 6.3344 0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4754 -0.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8344 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3344 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3344 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -2.4330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4684 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -1.4330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -1.1240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -2.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5249 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6817 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4684 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6322 -2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 2.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8384 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3765 -1.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7889 -3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3270 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5332 -2.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 -0.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 -3.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 -3.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 -3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 -3.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2144 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4544 -3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 -1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8169 0.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0370 -0.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 -0.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9314 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0620 -1.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5943 -2.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 1.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 3.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3769 -3.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2486 -0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 3.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9168 -3.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7885 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2223 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9824 3.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1225 -2.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 34 1 0 0 0 0
+ 8 23 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 51 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 18 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 25 55 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 26 30 1 0 0 0 0
+ 27 31 2 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 33 2 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 32 35 2 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 35 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+ 35 66 1 0 0 0 0
+M CHG 1 9 1
+M END
+> <cdk:Title>
+11827238
+
+> <PUBCHEM_COMPOUND_CID>
+11827238
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+862
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAQQAAADBzhmAYyCINABACIAiBCGDCCAAAgAAAIiAAICIkLJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl N-[[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-[[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H30N2O7S/c1-27-15-13-22(19-32-17-20-9-5-3-6-10-20)25(27,34-35(29,30)26-24(28)31-2)23(14-16-27)33-18-21-11-7-4-8-12-21/h3-13,23H,14-19H2,1-2H3/p+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TXSPRCVZQVKAMS-UHFFFAOYSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+503.185197
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31N2O7S+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+503.58784
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+109
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+503.185197
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 36 311 2 321 24 821 25 824 27 825 28 826 29 826 30 827 31 828 31 829 32 830 33 832 35 833 35 89 17 3
+
+$$$$ +12085704
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 7.8965 3.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1534 0.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6583 -0.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 -2.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 -1.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 2.2781 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 1.2781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 0.9733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 2.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.3489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 -2.3270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0840 -2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 0.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4552 0.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 2.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 3.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 1.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 2.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 3.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 2.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 1.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 -0.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 -0.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7601 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 -1.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 -3.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 -2.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 -0.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 0.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 -0.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 -3.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0784 -3.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 -3.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 0.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6590 -3.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 10 2 1 1 0 0 0
+ 2 35 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 47 1 0 0 0 0
+ 20 6 1 6 0 0 0
+ 6 48 1 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 24 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+12085704
+
+> <PUBCHEM_COMPOUND_CID>
+12085704
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+520
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO7/c1-9(17)15(21,14(2,3)20)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JUNWPSWVBFLVSM-NJWHRBBNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2.4
+
+> <PUBCHEM_EXACT_MASS>
+331.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.3615
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 517 4 620 6 69 24 6
+
+$$$$ +12085705
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 9.1534 0.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6583 0.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 -2.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 -1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 2.6236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 1.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 1.3188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 -1.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0840 -2.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 -2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4552 1.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 3.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 2.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 3.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 3.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 2.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 -0.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 0.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7601 0.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 -1.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 -0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -1.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 -2.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 -2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 -2.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0784 -3.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 -3.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6590 -2.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 34 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 18 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+12085705
+
+> <PUBCHEM_COMPOUND_CID>
+12085705
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(17)15(21,14(2,3)20)13(19)22-8-10-4-6-16-7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GXIRVRAYFXJIRQ-CGEWXTDFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 618 5 68 23 6
+
+$$$$ +12085706
+ CDK 0422161907
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 4.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -2.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1772 -2.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 3.1210 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.8120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.4972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.4757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -1.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 -3.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4663 -4.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 3.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 -1.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -0.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -1.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -2.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -1.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -1.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8770 -4.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6590 -4.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0557 -3.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 20 4 1 1 0 0 0
+ 4 55 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 56 1 0 0 0 0
+ 23 7 1 6 0 0 0
+ 7 29 1 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 33 1 1 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 31 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+12085706
+
+> <PUBCHEM_COMPOUND_CID>
+12085706
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+829
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1R)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1R)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-13(2)11-18(25)32-17-8-10-23(29)9-7-16(19(17)23)12-30-20(26)22(28,21(5,6)27)14(3)31-15(4)24/h7,11,14,17,19,27-28H,8-10,12H2,1-6H3/t14-,17-,19-,22+,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PGQYVTXXZSIJDM-YQERSSLESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)C)[O-])(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 611 33 510 2 320 4 523 7 6
+
+$$$$ +12299896
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 21 1 1 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+12299896
+
+> <PUBCHEM_COMPOUND_CID>
+12299896
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HKODIGSRFALUTA-VMMLDVGYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 516 3 57 25 58 26 5
+
+$$$$ +12308839
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 -0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4218 -1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 -2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.4433 -1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7020 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6495 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5692 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7971 -1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1647 -2.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9467 -2.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3434 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2562 -0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7774 0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0429 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9799 -3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7619 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1586 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2096 0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8359 -0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1802 -2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 52 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+12308839
+
+> <PUBCHEM_COMPOUND_CID>
+12308839
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+/t13-,15-,16-,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HRSGCYGUWHGOPY-OCOMMVLDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 520 5 59 29 5
+
+$$$$ +13195112
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3682 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 1 0 0 0
+ 6 7 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+13195112
+
+> <PUBCHEM_COMPOUND_CID>
+13195112
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAHUAAGwACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYGYPIIOOQNWBU-UHTQEIBISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 18 5
+
+$$$$ +13258912
+ CDK 0422161907
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4056 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -2.1364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 43 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+13258912
+
+> <PUBCHEM_COMPOUND_CID>
+13258912
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+696
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+COHUFMBRBUPZPA-TUSLHEEYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 2 319 5 68 26 59 27 5
+
+$$$$ +14313395
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3279 -1.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2206 -2.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4181 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.4010 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.2387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.5860 -1.7157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9196 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2549 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6922 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3267 -0.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1652 -1.9369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7149 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8392 0.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7948 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0757 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7581 -3.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3087 -2.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5315 -2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 24 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 48 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 1 0 0 0
+ 18 40 1 0 0 0 0
+ 19 23 1 1 0 0 0
+ 19 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+14313395
+
+> <PUBCHEM_COMPOUND_CID>
+14313395
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+743
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R,4R)-3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5-/t12-,13-,15+,16+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LZKFLVDOCDILCY-ZCXVLHSHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]3([C@H](C(=O)O[C@H]3C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 618 22 519 23 517 4 69 29 5
+
+$$$$ +14313398
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.3649 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.3649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.0601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 1.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 -0.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+14313398
+
+> <PUBCHEM_COMPOUND_CID>
+14313398
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+373
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VYUQPLFRNDQDHW-UHTQEIBISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 6
+
+$$$$ +14589301
+ CDK 0422161907
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 8.7386 -0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6036 -1.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 1.2384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 0.9337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0115 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 0.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3228 1.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2432 -0.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8356 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3452 -0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 31 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+M END
+> <cdk:Title>
+14589301
+
+> <PUBCHEM_COMPOUND_CID>
+14589301
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+374
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwCIMABgCIAiDSCACCAAAkAAAIiAEICMgKNjKAtRiGcQAmwAGYqYfYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+benzoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+benzoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H17NO3/c17-13-7-9-16-8-6-12(14(13)16)10-19-15(18)11-4-2-1-3-5-11/h1-6,13-14,17H,7-10H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HZKNHGSCMGXIQV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+259.120843
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H17NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+259.30038
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+259.120843
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 314 15 814 16 815 17 816 18 817 19 818 19 85 9 3
+
+$$$$ +14680172
+ CDK 0422161907
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7062 0.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3068 0.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 2.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 -0.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.8044 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.6373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 -0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -1.1373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3025 -2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0139 1.3627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8799 1.8627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1478 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7289 -2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2987 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5656 -0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9688 -2.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -3.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6581 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2622 -0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4168 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2210 -2.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3733 -3.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2368 -3.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2447 -2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9163 -2.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3527 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6283 -0.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8346 0.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -0.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3168 0.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7079 0.8161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1272 0.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1272 -0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0040 -0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 54 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 4 28 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 22 6 1 6 0 0 0
+ 6 58 1 0 0 0 0
+ 23 7 1 6 0 0 0
+ 7 59 1 0 0 0 0
+ 8 25 2 0 0 0 0
+ 9 28 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 32 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 28 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 29 1 0 0 0 0
+ 24 30 1 1 0 0 0
+ 24 45 1 0 0 0 0
+ 26 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 52 1 0 0 0 0
+ 29 53 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+14680172
+
+> <PUBCHEM_COMPOUND_CID>
+14680172
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+781
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-5-20(27)12(4)30-17(24)16(23)21(28,11(2)3)19(26)31-14-7-9-22-8-6-13(15(14)22)10-29-18(20)25/h6,11-12,14-16,23,27-28H,5,7-10H2,1-4H3/t12-,14-,15-,16-,20+,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SAPQZIXQNLIRLW-LYDJZELISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(OC(=O)C(C(C(=O)OC2CCN3C2C(=CC3)COC1=O)(C(C)C)O)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@@]1([C@H](OC(=O)[C@H]([C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)(C(C)C)O)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 32 512 33 524 30 519 3 522 6 623 7 6
+
+$$$$ +14825842
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 3.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4254 2.1546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.6658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4055 3.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -0.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.2672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5650 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 1.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0600 0.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -1.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -1.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0454 0.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.8416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8054 0.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -1.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3291 -0.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0781 -2.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4766 -2.1707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 47 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 25 1 0 0 0 0
+ 6 50 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+14825842
+
+> <PUBCHEM_COMPOUND_CID>
+14825842
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbMYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-11-9-12(5-8-20)16(21)25-14-4-7-19-6-3-13(15(14)19)10-24-17(22)18(11,2)23/h3,5,11,14-15,20,23H,4,6-10H2,1-2H3/b12-5+/t11-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NSKVSAYYBLAAGQ-SANHKKAYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCO)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 3 68 26 59 27 5
+
+$$$$ +14845641
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7062 1.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3068 1.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 3.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 0.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.3512 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.6841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.1841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.6841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3025 -1.5904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 0.3159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.7289 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 1.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.2987 -1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.3159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1478 2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1516 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5656 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9688 -1.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -2.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 0.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6581 -1.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2622 0.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2905 -1.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2210 -2.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2447 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9163 -1.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3527 -1.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4168 2.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -0.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6283 0.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8346 1.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5896 -3.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4136 -3.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7135 -3.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3168 1.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 3.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 3.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7079 1.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1272 0.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1272 -0.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0040 -0.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 27 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 52 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 4 28 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 22 6 1 1 0 0 0
+ 6 58 1 0 0 0 0
+ 24 7 1 6 0 0 0
+ 7 62 1 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 28 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 33 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 22 28 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 30 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 29 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 31 1 1 0 0 0
+ 26 51 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 29 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M END
+> <cdk:Title>
+14845641
+
+> <PUBCHEM_COMPOUND_CID>
+14845641
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+798
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-5-12(3)22(29)17(24)18(25)31-13(4)21(28,6-2)19(26)30-11-14-7-9-23-10-8-15(16(14)23)32-20(22)27/h7,12-13,15-17,24,28-29H,5-6,8-11H2,1-4H3/t12?,13-,15-,16-,17+,21+,22-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QFQNRSCMBIGVFI-UILPCYBTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CC)O)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@]1([C@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 33 512 34 520 25 326 31 519 3 522 6 524 7 6
+
+$$$$ +14845643
+ CDK 0422161907
+
+ 68 70 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8951 0.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7210 1.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 3.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 0.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.3512 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.6841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.1841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.6841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3025 -1.5904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8799 0.3159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0139 1.8159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8799 2.3159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7289 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7550 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2987 -1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8487 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5682 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1516 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9688 -1.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -2.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 0.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6581 -1.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6678 0.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4168 2.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2801 1.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2905 -1.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2210 -2.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2447 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9163 -1.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3527 -1.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -0.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 3.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 3.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5867 0.9893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2868 0.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1298 -0.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0066 -0.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0066 0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1107 -0.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5896 -3.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4136 -3.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7135 -3.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7875 -0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3198 1.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 27 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 54 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 4 29 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 22 6 1 1 0 0 0
+ 6 67 1 0 0 0 0
+ 23 7 1 6 0 0 0
+ 7 68 1 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 34 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 30 1 1 0 0 0
+ 24 47 1 0 0 0 0
+ 25 33 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 31 1 0 0 0 0
+ 26 32 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 32 62 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 33 65 1 0 0 0 0
+ 33 66 1 0 0 0 0
+M END
+> <cdk:Title>
+14845643
+
+> <PUBCHEM_COMPOUND_CID>
+14845643
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+827
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO9/c1-6-13(4)23(30)18(25)19(26)32-14(5)22(29,12(2)3)20(27)31-11-15-7-9-24-10-8-16(17(15)24)33-21(23)28/h7,12-14,16-18,25,29-30H,6,8-11H2,1-5H3/t13?,14-,16-,17-,18+,22+,23-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LYCHAEUHBIADIF-CRUIESPDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+469.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+469.5253
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@]1([C@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+469.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 34 512 35 521 28 324 30 519 3 522 6 523 7 6
+
+$$$$ +15060933
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 0.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 2.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 -0.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.8044 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.6373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 -0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -1.1373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 1.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.3025 -2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 1.8627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3068 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7289 -2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2987 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5658 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1960 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9688 -2.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -3.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 -0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6581 -1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6678 0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2693 -0.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4168 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1463 1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2210 -2.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3733 -3.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2368 -3.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2447 -2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9163 -2.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3527 -1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -0.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9670 -0.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7264 -0.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1647 -0.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3564 1.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5971 1.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0356 0.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8716 0.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 3 26 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 54 1 0 0 0 0
+ 20 5 1 6 0 0 0
+ 5 64 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 26 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 32 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 29 1 1 0 0 0
+ 23 46 1 0 0 0 0
+ 24 30 1 0 0 0 0
+ 24 31 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 29 63 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+M END
+> <cdk:Title>
+15060933
+
+> <PUBCHEM_COMPOUND_CID>
+15060933
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+778
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPPSDVYCCOJJIB-QCNRXRGQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 32 511 33 523 29 518 4 520 5 6
+
+$$$$ +15060936
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 5.1478 -0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8458 -0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3068 1.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1478 3.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6119 0.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6788 -1.3512 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.6841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2818 -1.1841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0726 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4076 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2818 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 -0.6841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0139 -1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3025 -1.5904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8799 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7289 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 1.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.2987 -1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 2.3159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1478 2.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7459 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1516 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5656 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9688 -1.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -2.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 -2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2126 -2.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6037 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0694 0.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 0.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8924 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6581 -1.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6678 0.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2693 0.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2905 -1.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2210 -2.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2447 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9163 -1.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3527 -1.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4168 2.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2842 -0.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6283 0.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8346 1.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5896 -3.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4136 -3.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7135 -3.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4999 3.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8799 3.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 3.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7079 1.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1272 0.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1272 -0.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0040 -0.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 52 1 0 0 0 0
+ 4 25 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 23 6 1 6 0 0 0
+ 6 61 1 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 32 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 30 1 1 0 0 0
+ 25 51 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+M END
+> <cdk:Title>
+15060936
+
+> <PUBCHEM_COMPOUND_CID>
+15060936
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+767
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-5-13(3)22(28)11-17(24)30-14(4)21(27,6-2)19(25)29-12-15-7-9-23-10-8-16(18(15)23)31-20(22)26/h7,13-14,16,18,27-28H,5-6,8-12H2,1-4H3/t13?,14-,16-,18-,21+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RSAYAGSUOZFCIF-OEUVRSDQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C1(CC(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CC)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 32 511 33 520 24 325 30 518 3 523 6 6
+
+$$$$ +15240755
+ CDK 0422161907
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 9.7167 0.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 2.8179 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 1.8179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 1.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1424 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9126 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3992 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0934 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9686 1.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 3.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 2.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 3.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 -0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3234 0.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5527 -1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3498 -1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9018 -2.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6831 -2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2850 -1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 -1.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9385 -2.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 -2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7479 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8264 -0.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1369 0.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -3.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 36 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 48 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 23 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+15240755
+
+> <PUBCHEM_COMPOUND_CID>
+15240755
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+531
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14+,15+,17+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YFQPDKABPCMKCA-LDXOSZSPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+341.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.39938
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 618 4 58 25 6
+
+$$$$ +15286355
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 -1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0083 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 -1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4190 -2.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2010 -2.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 -0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 -0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2342 -3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0161 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4128 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 -0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4345 -2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 20 5 1 6 0 0 0
+ 5 53 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+15286355
+
+> <PUBCHEM_COMPOUND_CID>
+15286355
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+680
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-12(2)10-16(23)28-15-7-9-21-8-6-14(17(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6,10,13,15,17,22,25-26H,7-9,11H2,1-5H3/t13-,15+,17+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XQRINBJLKOBTMI-XEQBAVFLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 520 5 69 29 5
+
+$$$$ +15286357
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 1 0 0 0
+ 6 7 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+15286357
+
+> <PUBCHEM_COMPOUND_CID>
+15286357
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+369
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAHUAAGwACYMQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JWVMHVYNWULPCC-DGCLKSJQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OC1CCN2C1C(=CC2)CO)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)C
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 18 5
+
+$$$$ +15286358
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5128 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3850 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 50 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 52 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+M END
+> <cdk:Title>
+15286358
+
+> <PUBCHEM_COMPOUND_CID>
+15286358
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+636
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-12(2)10-17(23)27-16-7-9-21-8-6-15(18(16)21)11-26-19(24)20(25,13(3)4)14(5)22/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16+,18+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZWERTNOSRULRHC-UQWBFEFOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 619 4 68 28 5
+
+$$$$ +15558714
+ CDK 0422161907
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 1.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0233 -0.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 -1.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0941 -2.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7914 -2.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 39 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+M END
+> <cdk:Title>
+15558714
+
+> <PUBCHEM_COMPOUND_CID>
+15558714
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+474
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCBBYAoQAHUAAH4ACYIAPYZggKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H19NO5/c1-14(18)6-11(16)19-8-9-2-4-15-5-3-10(13(9)15)20-12(17)7-14/h2,10,13,18H,3-8H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LYPPYMMHMYIYQI-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+281.126323
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H19NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+281.30436
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+281.126323
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 3 37 11 38 9 3
+
+$$$$ +15559784
+ CDK 0422161907
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 4.4298 2.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6867 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.0288 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.0288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.2759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3760 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4306 -0.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 4 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 4 1
+M END
+> <cdk:Title>
+15559784
+
+> <PUBCHEM_COMPOUND_CID>
+15559784
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+228
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYAAAMQAgCAAiBCAACAAAAgAAAgCAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H13NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VUMAFSXBFDKENO-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+171.089543
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C8H13NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+171.19372
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N+]2(CC=C(C2C1O)CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+58.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+171.089543
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 1 36 2 35 10 3
+
+$$$$ +15765644
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4218 -0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7296 -2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2018 -2.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 3.4505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 2.4505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 2.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.1677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4433 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -1.1462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.4863 0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5843 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6495 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2011 -2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6721 -3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 2.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 3.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 4.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 4.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 4.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 4.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8724 -1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2562 0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7774 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0429 0.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9705 -1.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6717 -1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1981 -1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1154 -0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7187 -1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5007 -2.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2096 1.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8359 -0.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1252 -4.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9642 -4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2191 -3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -0.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -1.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -1.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 53 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 54 1 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 29 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 29 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 32 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+M END
+> <cdk:Title>
+15765644
+
+> <PUBCHEM_COMPOUND_CID>
+15765644
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7+/t14-,17+,18+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHYJPODIMQKZHJ-SRIRUZDDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 32 518 3 520 5 5
+
+$$$$ +15765645
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1865 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1080 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+15765645
+
+> <PUBCHEM_COMPOUND_CID>
+15765645
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+369
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAGUAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ILQKJOOWZFSMTN-DGCLKSJQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1=CCN2C1C(CC2)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 18 6
+
+$$$$ +15967910
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.2854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4056 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -2.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.6476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0243 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 3.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7846 3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 18 5 1 6 0 0 0
+ 5 50 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 1 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 23 1 1 0 0 0
+ 19 40 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+15967910
+
+> <PUBCHEM_COMPOUND_CID>
+15967910
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+700
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbIYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h5-6,12,15,23H,7-11H2,1-4H3/b13-5-/t12-,15-,18-,19?,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RARMXUOEIPBHKK-SXDPZGTBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+365.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.42078
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+95.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 29 519 23 58 2 318 5 67 14 3
+
+$$$$ +16687858
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 5.4254 0.2033 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8019 -0.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4254 0.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7894 -2.9720 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9254 -1.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0244 -1.5534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3393 -2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8112 -3.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8264 -1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7541 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3396 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0489 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6436 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2914 1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2914 2.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9309 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1575 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1596 -2.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2048 -1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9375 -1.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8276 -2.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2375 -3.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9848 -3.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5315 -3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2985 -3.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9590 -2.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6075 -0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4355 -0.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2134 1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8148 1.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1084 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3203 1.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5035 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2478 0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0360 -0.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9020 1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3957 1.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6076 1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0794 3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6809 2.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7735 1.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4229 0.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2265 0.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4675 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6944 3.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8475 3.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 21 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 22 1 6 0 0 0
+ 7 8 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 19 49 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+M END
+> <cdk:Title>
+16687858
+
+> <PUBCHEM_COMPOUND_CID>
+16687858
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+364
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAACAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAAAAAADDzhgAYCAAMAAACAAiBCAACAAAAgAAAACAAIAAgCBAIAgQAEEAAGwACYAAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H11NO2.2C4H9.Sn/c10-5-6-1-3-9-4-2-7(11)8(6)9;2*1-3-4-2;/h1,7-8H,2-5H2;2*1,3-4H2,2H3;/q-2;;;+2/t7-,8-;;;/m1.../s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZTQZSNSVHTXWDK-MVYICHOISA-N
+
+> <PUBCHEM_EXACT_MASS>
+387.122024
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H29NO2Sn
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+386.11696
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCC[Sn]1(OCC2=CCN3C2C(O1)CC3)CCCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCC[Sn]1(OCC2=CCN3[C@H]2[C@H](O1)CC3)CCCC
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.122024
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 21 66 22 6
+
+$$$$ +20056157
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 0.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 1 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+20056157
+
+> <PUBCHEM_COMPOUND_CID>
+20056157
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16-,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-JCRTWFDTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 318 23 58 2 317 4 519 5 59 25 6
+
+$$$$ +20056173
+ CDK 0422161907
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 2.0000 1.8409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2551 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3147 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7427 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0105 2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1417 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7226 1.6598 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5316 1.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3406 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0316 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0316 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9198 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2219 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9136 2.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2279 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1605 0.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.3266 -0.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6706 -0.2030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2543 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1152 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7501 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3454 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7370 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0757 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9893 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8289 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2192 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6033 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0964 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4251 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6380 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9668 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6088 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3538 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3595 2.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5668 2.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8634 -0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5443 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7286 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5368 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7496 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1798 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2648 1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8259 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6432 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3255 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5249 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4001 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4536 -1.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4941 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3070 -1.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1637 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 27 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 28 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 24 1 1 0 0 0
+ 17 18 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 25 1 1 0 0 0
+ 18 19 1 0 0 0 0
+ 18 26 1 6 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+20056173
+
+> <PUBCHEM_COMPOUND_CID>
+20056173
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+681
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgIAAAAADXzhgEYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27ClNO5/c1-12-8-18(2)9-15(22)25-14-5-7-21(11-20)6-4-13(16(14)21)10-24-17(23)19(12,3)26-18/h4,12,14,16H,5-11H2,1-3H3/q+1/t12-,14-,16-,18-,19+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UIBOCRJJYNMZLO-NGVNURNMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+384.157776
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27ClNO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+384.87438
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(CC(=O)OC3CC[N+]4(C3C(=CC4)COC(=O)C1(O2)C)CCl)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)CCl)C
+
+> <PUBCHEM_CACTVS_TPSA>
+61.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+384.157776
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 24 517 25 518 26 67 14 68 27 69 28 6
+
+$$$$ +20106090
+ CDK 0422161907
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 9.0476 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 0.8324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8396 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.4898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7301 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 0.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4107 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 3.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1707 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 38 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 50 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 23 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 24 1 6 0 0 0
+ 8 11 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 23 53 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+20106090
+
+> <PUBCHEM_COMPOUND_CID>
+20106090
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+491
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H30NO5/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18/h6,11-12,14-15,19,21H,7-10H2,1-5H3/q+1/t12-,14+,15-,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ATTSKHOTAFAWSP-NFGXYLJRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+328.212398
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H30NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+328.4238
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C(C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)C)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+76
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+328.212398
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 319 4 66 13 37 24 6
+
+$$$$ +20839516
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6594 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7811 -0.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2892 -0.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2084 -1.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0624 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 22 1 0 0 0 0
+ 5 47 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+20839516
+
+> <PUBCHEM_COMPOUND_CID>
+20839516
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-3-11-8-13(9-20)18(2,23)17(22)24-10-12-4-6-19-7-5-14(15(12)19)25-16(11)21/h3-4,13-15,20,23H,5-10H2,1-2H3/b11-3-/t13-,14+,15+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XVKRSUITGOSAJK-WWRMVBNGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 3 58 26 59 27 5
+
+$$$$ +21124823
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 5.1310 -0.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0310 2.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5330 -0.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6126 -3.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4742 2.4527 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2650 1.4809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 0.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4629 2.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8680 1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9786 1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3990 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8064 3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3839 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3990 -0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6061 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7401 -1.3602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2401 -2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2401 -2.2262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8624 -0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5330 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4205 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4798 -3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1118 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7401 -3.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9080 0.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0525 2.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3342 3.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2335 1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4045 1.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4239 1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4674 1.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2678 3.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3923 3.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3449 2.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6037 0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9234 2.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6110 -0.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0096 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9144 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1450 -0.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2207 -0.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4014 -0.4663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9341 -1.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2230 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0080 -0.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2224 0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8330 -0.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8778 -3.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6284 -3.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0817 -3.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7021 -1.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6465 -1.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5215 -2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4301 -3.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3601 -3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 36 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 56 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 24 2 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+M CHG 1 5 1
+M END
+> <cdk:Title>
+21124823
+
+> <PUBCHEM_COMPOUND_CID>
+21124823
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+576
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADlzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgDBAIAoQAHUAAHwACbMAPwYAgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H32NO4/c1-6-17(3)12-24-16-8-10-20(5)9-7-15(19(16,20)22)11-23-13-18(4,21)14(17)2/h7,16,21-22H,2,6,8-13H2,1,3-5H3/q+1/t16-,17?,18?,19?,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HLOXXDPDCBWXKH-PISSXIKFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+338.233134
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H32NO4+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+338.46168
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(COC2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC1(CO[C@@H]2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+58.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+338.233134
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 36 2 318 4 35 12 37 25 6
+
+$$$$ +21586628
+ CDK 0422161907
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.0288 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -0.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 1.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0498 2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 2.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8098 2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 27 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 28 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 13 1 6 0 0 0
+ 5 8 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+21586628
+
+> <PUBCHEM_COMPOUND_CID>
+21586628
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+227
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-4-methyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H16NO2/c1-10-4-2-7(6-11)9(10)8(12)3-5-10/h2,8-9,11-12H,3-6H2,1H3/q+1/t8-,9-,10?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IOFPKVOSTGDJOT-MGRQHWMJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+170.118104
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H16NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+170.22884
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N+]12CC[C@H]([C@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+170.118104
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 53 10 34 13 6
+
+$$$$ +21586631
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 6.2320 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 -1.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2151 0.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5752 3.0458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3660 2.0740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2320 1.5740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9691 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5640 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0796 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4849 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4659 -1.4168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.1580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9659 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0832 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6306 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9410 2.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 1.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3345 1.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5056 2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1536 3.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4352 3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5249 1.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5684 2.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7047 0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1200 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0220 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3833 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0736 -2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6560 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8460 0.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5104 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0159 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7115 -2.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2453 -2.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 -1.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1338 -1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9290 -3.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7759 -3.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0029 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 46 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 21 1 6 0 0 0
+ 15 36 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+21586631
+
+> <PUBCHEM_COMPOUND_CID>
+21586631
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIQPYSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9-/t12-,14-,16-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VDHBZYVHRJQOLV-SNBGCRMMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 21 616 3 57 25 68 26 6
+
+$$$$ +21606568
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8457 -2.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1188 -0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5712 -2.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0787 -3.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 3.0659 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 2.0882 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4056 3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 1.5994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 4.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.3336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.8448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.3336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7520 -2.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0787 -3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8392 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5788 -4.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0243 4.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 4.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7846 4.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.7294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 0.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0418 -1.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -2.1391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -2.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5561 -1.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2215 -3.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8932 -4.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4568 -3.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0418 -4.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8888 -4.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1157 -3.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 21 5 1 1 0 0 0
+ 5 30 1 0 0 0 0
+ 24 6 1 6 0 0 0
+ 6 31 1 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 31 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 1 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 26 1 6 0 0 0
+ 22 47 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 24 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 32 1 0 0 0 0
+ 31 33 1 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+21606568
+
+> <PUBCHEM_COMPOUND_CID>
+21606568
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+940
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19H,9-12H2,1-6H3/b17-7-/t13-,18+,19-,22-,23?,24?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VKGRQHHTTJZYME-BNRKOEEPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+465.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+465.49354
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/[C@H]([C@@H]([C@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+128
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+465.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 17 313 36 511 2 322 26 621 5 524 6 6
+
+$$$$ +21671366
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 8.7386 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -2.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.7082 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 1.7082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4279 1.4035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3169 -1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6061 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4828 0.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 0.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 1.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 3.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3228 2.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2432 -0.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8356 0.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3309 0.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7376 0.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -1.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -0.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6201 -0.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0268 -0.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7031 -1.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2963 -2.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0167 -3.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7987 -3.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1954 -2.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 25 1 6 0 0 0
+ 7 8 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+21671366
+
+> <PUBCHEM_COMPOUND_CID>
+21671366
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+395
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADDzhmAcyCIMABACAAiBCAACCAAAgAAAIiAAICIgbJiKAsRinMAAmwAGeqAfQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8R)-7-(benzyloxymethyl)-1-(2-methoxyethoxymethoxy)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8R)-7-(benzoxymethyl)-1-(2-methoxyethoxymethoxy)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO4/c1-21-11-12-22-15-24-18-8-10-20-9-7-17(19(18)20)14-23-13-16-5-3-2-4-6-16/h2-7,18-19H,8-15H2,1H3/t18-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JNKJJKUIBGGCIF-RTBURBONSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+333.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.42198
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COCCOCOC1CCN2C1C(=CC2)COCC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+40.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 516 19 816 20 819 21 820 22 821 23 822 23 86 25 6
+
+$$$$ +21671448
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.5061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 1.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2956 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3160 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 0.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 0.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7666 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3599 -1.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 -2.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 0.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -2.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4194 -0.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9226 -1.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5 1 1 1 0 0 0
+ 1 12 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 26 1 6 0 0 0
+ 5 6 1 0 0 0 0
+ 5 27 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 28 1 0 0 0 0
+ 6 29 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 7 31 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 9 33 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+21671448
+
+> <PUBCHEM_COMPOUND_CID>
+21671448
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+437
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwAIMABACAAiBCAACCAAAgAAAIiAAICIgKJiKAsRiHMAAmwAGYqAfQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1S,8S)-1-benzyloxy-7-(benzyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,8S)-1-benzoxy-7-(benzoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H25NO2/c1-3-7-18(8-4-1)15-24-17-20-11-13-23-14-12-21(22(20)23)25-16-19-9-5-2-6-10-19/h1-11,21-22H,12-17H2/t21-,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LYUWWEIWXAOYSK-VXKWHMMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+335.188529
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H25NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.4394
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1OCC3=CC=CC=C3)COCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@H]2[C@H]1OCC3=CC=CC=C3)COCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.188529
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 513 15 813 16 815 18 816 19 817 20 817 21 818 22 819 22 820 23 821 24 823 25 824 25 84 26 6
+
+$$$$ +21762186
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 1.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 1.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 0.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1310 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 4.0200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6310 -0.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6559 3.0482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 2.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5370 2.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9423 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4580 4.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0529 3.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -3.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6310 -4.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2650 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0809 3.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2581 2.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 2.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7518 1.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4535 3.5285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4970 2.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5867 4.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8684 4.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4462 3.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 0.9656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 1.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0233 0.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 -0.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0941 -0.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7914 -1.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0940 -4.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 -4.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1679 -3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9550 -3.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7280 -4.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5750 -4.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3070 -3.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5340 -2.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6870 -2.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 21 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 26 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+21762186
+
+> <PUBCHEM_COMPOUND_CID>
+21762186
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+609
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSGACAAAAgAAAACACIAAgCBAIAoSAPEAAGxgCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H24N2O6/c1-17(2,3)25-16(22)19-8-13(20)23-10-11-4-6-18-7-5-12(15(11)18)24-14(21)9-19/h4,12,15H,5-10H2,1-3H3/t12-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CGMWXTLYQWFBLM-IUODEOHRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+352.163436
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H24N2O6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+352.38226
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1
+
+> <PUBCHEM_CACTVS_TPSA>
+85.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+352.163436
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 27 59 26 6
+
+$$$$ +21762187
+ CDK 0422161907
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -1.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 2.5564 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6559 1.5846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5370 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9423 1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4580 2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0529 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0809 2.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2581 1.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 0.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7518 0.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4535 2.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4970 1.2521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5867 3.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8684 2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4462 1.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0233 -0.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 -1.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0941 -2.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7914 -2.7214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9410 -2.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 34 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 19 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 20 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+M END
+> <cdk:Title>
+21762187
+
+> <PUBCHEM_COMPOUND_CID>
+21762187
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+407
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYACAPABACIAiDSCACAAAAgAAAACICIAAgCBAIAoSAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H16N2O4/c15-10-5-13-6-11(16)18-9-2-4-14-3-1-8(7-17-10)12(9)14/h1,9,12-13H,2-7H2/t9-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LFEANGZNQFLNMZ-BXKDBHETSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+252.111007
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H16N2O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+252.26644
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C3C2C1OC(=O)CNCC(=O)OC3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C3[C@@H]2[C@@H]1OC(=O)CNCC(=O)OC3
+
+> <PUBCHEM_CACTVS_TPSA>
+67.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+252.111007
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 19 68 20 5
+
+$$$$ +21762188
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 1.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 0.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1310 -1.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -4.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 4.5423 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6310 -0.1367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6559 3.5704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 3.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9423 3.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5370 2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4580 4.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0529 3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -3.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8608 5.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0809 4.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2581 3.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4535 4.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4970 3.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 2.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7518 2.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5867 5.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8684 4.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4462 3.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 1.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 2.1781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0233 1.3399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 0.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0941 -0.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7914 -0.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1560 -1.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1560 -2.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6059 -3.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6059 -2.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8210 -5.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 18 2 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 25 1 0 0 0 0
+ 6 46 1 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 27 1 6 0 0 0
+ 11 13 1 0 0 0 0
+ 11 28 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+21762188
+
+> <PUBCHEM_COMPOUND_CID>
+21762188
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+630
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQCAAADDzhgAYACAPABgCIAiHSGACAAAAgAAAACIGIAAgCBBIAoSAHUAAG1gCYIAP3QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H20N2O7/c19-12(1-2-13(20)21)18-7-14(22)24-9-10-3-5-17-6-4-11(16(10)17)25-15(23)8-18/h3,11,16H,1-2,4-9H2,(H,20,21)/p+1/t11-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QLFHGKVZOBDEQE-BDJLRTHQSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+-3.7
+
+> <PUBCHEM_EXACT_MASS>
+353.134876
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H21N2O7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.34714
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[NH+]2CC=C3C2C1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[NH+]2CC=C3[C@@H]2[C@@H]1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+115
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.134876
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 27 611 28 5
+
+$$$$ +21762361
+ CDK 0422161907
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 4.6310 -3.5070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7650 -2.0070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 1.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 0.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 3.9040 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.9321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 2.4321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 3.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 4.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -0.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6310 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8989 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7650 -4.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8989 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 3.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 2.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 2.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 3.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 4.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 4.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 2.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 3.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3210 -1.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 0.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 1.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6059 -2.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6059 -1.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0233 0.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0941 -1.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7914 -1.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6310 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2510 -2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6310 -1.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6869 -1.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2884 -2.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3664 -4.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 -4.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2884 -3.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6869 -4.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 27 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 28 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+21762361
+
+> <PUBCHEM_COMPOUND_CID>
+21762361
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+602
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OABgAAAAAAAAAAAAAAAAAWIAAAAkAAAAAAAQAAAAAAAAHgQAAAAADTzlwAaCCAMABAiIAiDSCACAAQAgABAACAEIAAgCBBIgoQAHEAAGwAC4IAPYbggOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO4S2/c1-19(25-7-2-8-26-19)11-13-9-16(21)23-12-14-3-5-20-6-4-15(18(14)20)24-17(22)10-13/h3,13,15,18H,2,4-12H2,1H3/t13?,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GIIGQJQFXGJSQD-HQKHBYFDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+397.13815
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO4S2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.55198
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1(SCCCS1)CC2CC(=O)OCC3=CCN4C3C(CC4)OC(=O)C2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1(SCCCS1)CC2CC(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC(=O)C2
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.13815
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 17 38 27 69 28 6
+
+$$$$ +21762363
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 1.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1310 -2.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1310 -4.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1310 -2.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 4.4530 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6559 3.4812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 2.9812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 3.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 4.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 3.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -0.2259 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9970 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6310 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6310 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 4.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 2.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 3.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 3.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 4.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 5.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 3.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 2.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 1.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 2.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4810 -0.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0233 1.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 0.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0941 -0.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7914 -0.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6059 -1.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6059 -0.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -1.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0484 -3.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7386 -4.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7510 -4.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 19 2 0 0 0 0
+ 4 23 2 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 6 27 1 0 0 0 0
+ 6 51 1 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 24 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+21762363
+
+> <PUBCHEM_COMPOUND_CID>
+21762363
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADTzhgAYCCAMQBgCoAyDyCAKAAAAgAAAACAF4AAgDBBIAoQAHEAAGwACZIAPYbggOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H24N2O7/c1-11(19-26-10-15(21)22)6-12-7-16(23)25-9-13-2-4-20-5-3-14(18(13)20)27-17(24)8-12/h2,12,14,18H,3-10H2,1H3,(H,21,22)/b19-11-/t12?,14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CBTGYSWMKUVCNN-KRSFVLBJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2.7
+
+> <PUBCHEM_EXACT_MASS>
+380.158351
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H24N2O7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+380.39236
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=NOCC(=O)O)CC1CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C(=N/OCC(=O)O)/CC1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1
+
+> <PUBCHEM_CACTVS_TPSA>
+115
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+380.158351
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+12
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 611 29 618 39 3
+
+$$$$ +23305243
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 3.3100 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6669 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0688 0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4927 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2245 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5917 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0171 -2.3240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8009 2.2151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6669 1.7151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.6169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2759 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6820 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0873 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6029 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1978 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4830 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2242 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4745 -1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8572 -2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4879 2.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4030 2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2219 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8936 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1356 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8967 0.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5819 -2.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5985 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6420 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7317 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0133 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5912 2.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1469 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5454 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1922 -1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2686 -2.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1421 -2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8519 -0.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2844 -2.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0944 -2.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4300 -2.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+23305243
+
+> <PUBCHEM_COMPOUND_CID>
+23305243
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-11-8-18(10-24-18)17(2,22)16(21)23-9-12-4-6-19-7-5-13(14(12)19)25-15(11)20/h3-4,13-14,22H,5-10H2,1-2H3/b11-3+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GIZHBBIDFVTESC-QDEBKDIKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 27 311 22 38 12 39 26 3
+
+$$$$ +23305253
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 6.4866 0.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9817 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5217 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9339 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3878 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8284 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8284 1.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9817 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8085 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2871 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7638 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6751 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8074 3.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3722 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6751 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1350 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6751 -2.1364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8284 -1.6476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1350 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9817 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5217 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9680 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8284 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1751 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0228 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2559 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8136 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8359 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3006 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5220 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4273 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7944 3.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1876 3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9922 1.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0690 0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0645 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4630 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3654 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5831 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4065 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4484 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8284 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2084 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5328 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8015 -1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0044 -1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 39 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 52 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 55 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 1 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <cdk:Title>
+23305253
+
+> <PUBCHEM_COMPOUND_CID>
+23305253
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28NO7/c1-12-10-13(6-9-21)16(22)27-15-5-8-20(3)7-4-14(19(15,20)25)11-26-17(23)18(12,2)24/h4,6,12,15,21,24-25H,5,7-11H2,1-3H3/q+1/b13-6-/t12-,15-,18-,19+,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFTHPGHXDNRVHD-NRWGUAIOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+382.186577
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28NO7+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+382.42812
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCO)C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C/CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+382.186577
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 510 28 520 25 519 5 68 15 3
+
+$$$$ +23350898
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.5723 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.5946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.3384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.8272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -1.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4800 -2.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1909 0.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7924 -0.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0017 -1.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4003 -1.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3230 -2.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -3.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5630 -2.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 22 1 1 0 0 0
+ 5 6 1 0 0 0 0
+ 5 23 1 1 0 0 0
+ 6 7 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 6 25 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 7 27 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 18 1 1 0 0 0
+ 12 33 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 19 1 1 0 0 0
+ 13 34 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+M END
+> <cdk:Title>
+23350898
+
+> <PUBCHEM_COMPOUND_CID>
+23350898
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+429
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4+/t13-,14-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HJOOXTWCVPOHPT-CDDYAFGSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+291.219829
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+291.42836
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(COCC2=CCN3C2C(CC3)OC1)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+291.219829
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 18 513 19 54 22 55 23 5
+
+$$$$ +23968120
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 8.4296 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4394 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1727 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1727 1.4826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1189 1.1779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1189 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7025 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6338 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8552 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1120 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8062 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1735 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7314 1.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6563 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8678 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1634 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1634 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4738 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6847 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0138 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9342 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5266 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0627 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0362 0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6972 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6513 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5269 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6147 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3959 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9978 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8497 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 35 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M END
+> <cdk:Title>
+23968120
+
+> <PUBCHEM_COMPOUND_CID>
+23968120
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+422
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-isopropyl-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-3-methyl-2-propan-2-ylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-3-methyl-2-propan-2-ylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 3-methyl-2-oxidanyl-2-propan-2-yl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO4/c1-10(2)16(20,11(3)4)15(19)21-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NALAQINIUUHDCL-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+297.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.38988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 36 10 3
+
+$$$$ +26879145
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 -0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0390 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 3.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7990 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 37 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 49 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 50 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 11 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+26879145
+
+> <PUBCHEM_COMPOUND_CID>
+26879145
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1/t11-,13-,14-,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RQCPSSAEPWERKH-HLLMZBCASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+314.196748
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H28NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+314.39722
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+87
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+314.196748
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 619 5 66 13 37 23 6
+
+$$$$ +38364109
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2533 -0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8114 -0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0229 -2.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3989 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6133 0.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2239 -0.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7239 -0.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 17 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 6 0 0 0
+ 20 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+38364109
+
+> <PUBCHEM_COMPOUND_CID>
+38364109
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)23-8-10-4-6-17(22)7-5-11(12(10)17)24-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LJYFZKKLKJAKAX-NAOKIEPVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 68 2 320 24 618 4 517 5 69 25 6
+
+$$$$ +44374956
+ CDK 0422161907
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 7.1216 3.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3785 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 0.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 2.7401 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 1.7401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0678 1.4353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 3.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5827 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 0.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6803 1.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 1.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 2.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9627 2.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 -0.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4755 0.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9851 0.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 -0.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 -0.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -4.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 7 2 1 1 0 0 0
+ 2 33 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 5 1
+M END
+> <cdk:Title>
+44374956
+
+> <PUBCHEM_COMPOUND_CID>
+44374956
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+430
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADDzhmAYwCIMQBgCIAiDSCACCAAAgAAAoiAEIAIgKNDKAtRCGcAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H19NO4/c18-14-7-9-17(20)8-6-13(16(14)17)11-21-15(19)10-12-4-2-1-3-5-12/h1-6,14,16,18H,7-11H2/t14-,16?,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WVBPDSBXXQQJGX-ODIFPOPNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+289.131408
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H19NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+289.32636
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1C[N+]2(CC=C(C2C1O)COC(=O)CC3=CC=CC=C3)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)CC3=CC=CC=C3)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+64.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+289.131408
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 316 17 816 18 817 19 818 20 819 21 87 2 520 21 86 22 3
+
+$$$$ +53462637
+ CDK 0422161907
+
+ 69 71 0 0 0 0 0 0 0 0999 V2000
+ 4.3958 -0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5207 2.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7442 3.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 0.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 1.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4852 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7351 0.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 2.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -2.1643 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.8595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.8595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 -2.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8898 -3.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8921 -3.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 1.1405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0031 2.1064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3958 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 0.6405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.9939 -0.8595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0371 1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -0.3595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0280 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9094 2.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3300 2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7260 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2088 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7304 0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 0.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -1.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2787 -3.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9092 -3.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.7855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6604 -1.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8633 -1.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5265 0.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5293 1.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2992 1.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3969 -0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1357 -1.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1714 1.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4713 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6474 3.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3602 2.7053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1454 3.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7684 2.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8916 2.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8916 2.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4160 -1.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2629 -1.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0360 -0.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8532 -0.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3292 0.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7010 -1.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5645 -1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5699 1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1315 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9025 0.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1735 0.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 54 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 4 55 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 5 30 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 68 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 69 1 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 30 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 23 30 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 29 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 32 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 33 1 0 0 0 0
+ 27 34 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 31 56 1 0 0 0 0
+ 31 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 33 65 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+M END
+> <cdk:Title>
+53462637
+
+> <PUBCHEM_COMPOUND_CID>
+53462637
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+874
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZMTPMWQLYFVWSP-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+485.226096
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+485.5247
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+163
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+485.226096
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 16 313 14 326 32 319 3 321 4 323 7 324 8 3
+
+$$$$ +56776345
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2533 -0.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8114 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 1.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0229 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3989 0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6133 0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2239 -0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7239 -0.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 45 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+56776345
+
+> <PUBCHEM_COMPOUND_CID>
+56776345
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-13(18)22-8-10-4-6-17-7-5-11(12(10)17)23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WOPYGCANEAIOEM-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 23 315 3 316 4 38 12 39 10 3
+
+$$$$ +71358863
+ CDK 0422161907
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 -0.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8389 -1.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 1.3743 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3760 0.0696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3760 1.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 -0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 1.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 2.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 1.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 22 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 12 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 13 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <cdk:Title>
+71358863
+
+> <PUBCHEM_COMPOUND_CID>
+71358863
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+249
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYACAMAAgCIAiDSCACAAAAgAAAACAEIAEgCFBoAgQAEUAAGwACYEYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_NAME>
+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C8H11NO3/c10-6-2-4-9-3-1-5(7(6)9)8(11)12/h1,6-7,10H,2-4H2,(H,11,12)/t6-,7+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WSZTWPVDCMDTLF-NKWVEPMBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-3
+
+> <PUBCHEM_EXACT_MASS>
+169.073893
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C8H11NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+169.17784
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)C(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@H]1O)C(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+60.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+169.073893
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+12
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 13 6
+
+$$$$ +71440312
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 9.4077 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1508 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1508 1.4826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0970 1.1779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0970 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6806 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6120 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8907 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -1.1444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6036 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8333 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4175 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0902 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1516 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7095 1.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6344 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8460 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1415 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1415 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4519 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6628 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9920 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9124 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5047 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0144 0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1619 -2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4082 -1.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0240 -0.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2886 0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8111 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6753 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6294 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5050 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -0.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -1.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 33 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <cdk:Title>
+71440312
+
+> <PUBCHEM_COMPOUND_CID>
+71440312
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+461
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQQGUAAGwACaIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-acetyloxy-2-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-acetoxy-2-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO5/c1-4-15(3,21-10(2)17)14(19)20-9-11-5-7-16-8-6-12(18)13(11)16/h5,12-13,18H,4,6-9H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WZYYIFYCXJFFSX-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+297.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.34682
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 315 18 37 11 3
+
+$$$$ +72701752
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 8.3972 3.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6540 -0.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0797 -2.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5190 -2.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3972 2.1139 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3972 1.1139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.3434 0.8092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.3434 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9270 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4461 2.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4461 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8583 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1371 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.5130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.7209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8499 -1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.9288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6638 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3983 0.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9559 0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8808 2.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0923 2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3878 1.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3878 2.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6983 2.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9092 2.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2383 1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1587 -0.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7510 -0.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2607 -0.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2922 -0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5568 -0.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0792 -0.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2703 -0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5350 0.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6693 -2.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6408 -3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 10 2 1 6 0 0 0
+ 2 35 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 24 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+72701752
+
+> <PUBCHEM_COMPOUND_CID>
+72701752
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+524
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPaQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3,4-trihydroxy-2,3-dimethyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3,4-trihydroxy-2,3-dimethylpentanoic acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3,4-trihydroxy-2,3-dimethylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dimethyl-2,3,4-tris(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3,4-trihydroxy-2,3-dimethyl-valeric acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO7/c1-9(17)14(2,20)15(3,21)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9?,11-,12+,14?,15?,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SQELQFHEBQYPIY-WURLTKQQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2.4
+
+> <PUBCHEM_EXACT_MASS>
+331.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.3615
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 617 4 318 5 320 6 39 24 6
+
+$$$$ +72702799
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 0.8233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3685 1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 -2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.6922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 -0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7642 -2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 -0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 -0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3278 -2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 21 7 1 6 0 0 0
+ 7 52 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 26 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+72702799
+
+> <PUBCHEM_COMPOUND_CID>
+72702799
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7S,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LQRKAEIDKZNCJO-BISWWHHVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 317 4 621 7 69 26 5
+
+$$$$ +72702800
+ CDK 0422161907
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 -0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4768 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 -1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 -2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9722 -0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1196 -2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0552 -2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2414 1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2904 0.8233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2904 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7026 1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7713 1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4983 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0032 -0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 -1.2868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.7431 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 -2.2378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7660 -1.4859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7875 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5598 -2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7445 -1.6922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0543 -2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3041 -3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6093 -2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4123 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2425 0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6780 0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5426 3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7534 2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7250 2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9366 3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3913 1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8845 -0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2039 -0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1936 -2.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0983 -2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -1.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -2.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 0.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 0.6069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9288 -0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 -2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3512 -1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5936 -3.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4692 -3.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5151 -2.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 -3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8900 -3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7655 -3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7181 -2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4166 -2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0199 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8019 -3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5615 -0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8738 -1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8264 -0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9509 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6618 -2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 53 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 58 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 65 1 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 69 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 33 1 1 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 25 30 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 32 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+ 32 68 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+72702800
+
+> <PUBCHEM_COMPOUND_CID>
+72702800
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H37NO9/c1-12(2)21(28,14(5)24)19(26)31-11-16-7-9-23(30)10-8-17(18(16)23)32-20(27)22(29,13(3)4)15(6)25/h7,12-15,17-18,24-25,28-29H,8-11H2,1-6H3/t14?,15?,17-,18+,21?,22?,23?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JOXYCJBGFZZTJW-RQIHRTNVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+459.246832
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H37NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+459.53048
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+152
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+459.246832
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 33 510 2 320 4 322 6 323 7 328 9 3
+
+$$$$ +73759932
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5941 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5467 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+M END
+> <cdk:Title>
+73759932
+
+> <PUBCHEM_COMPOUND_CID>
+73759932
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+574
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HMXNAWUWVBSLJC-CSEAUEQQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+319.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.3954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 24 5
+
+$$$$ +73893110
+ CDK 0422161907
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 -0.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 1.9266 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 0.9266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4716 0.6219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4716 2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5262 0.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 0.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 2.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 2.7982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 1.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 1.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 2.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3665 1.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 -0.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 -0.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3889 -0.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <cdk:Title>
+73893110
+
+> <PUBCHEM_COMPOUND_CID>
+73893110
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+275
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAAgCFAIAoQAGUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H15NO3/c1-7(12)14-6-8-2-4-11-5-3-9(13)10(8)11/h2,9-10,13H,3-6H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AQQTZLFLCJSGRV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+197.105193
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H15NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+197.231
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+197.105193
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 35 9 3
+
+$$$$ +73893120
+ CDK 0422161907
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 1.9236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 0.9236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 0.6146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3685 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 0.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3439 0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 2.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 2.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 1.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3040 -2.3012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0386 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5598 -1.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+M END
+> <cdk:Title>
+73893120
+
+> <PUBCHEM_COMPOUND_CID>
+73893120
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+364
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid (7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H17NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h3,11-12H,4-7H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WIDNPNFLUCYNMB-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+239.115758
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H17NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.26768
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.115758
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 36 10 3
+
+$$$$ +73893122
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 6.8396 1.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3351 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1924 1.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9779 -0.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0997 3.2866 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0997 2.2866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1487 1.9776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5609 2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 3.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0459 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0459 3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6295 2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3566 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6458 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6243 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9349 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9134 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2241 -2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2026 -2.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5133 -3.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1005 1.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5363 1.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1001 3.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1001 2.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4008 4.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6117 3.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5833 3.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7949 4.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2495 2.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7428 0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3360 0.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 -0.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5527 0.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9604 -0.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 -1.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 -1.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2381 -0.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6448 0.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3211 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9144 -1.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -0.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6732 -1.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5273 -1.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9340 -0.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6103 -2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2035 -3.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8164 -2.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2232 -2.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9239 -3.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7059 -4.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.1026 -3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 28 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 29 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 30 1 0 0 0 0
+ 8 31 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 9 33 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 23 54 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 57 1 0 0 0 0
+ 25 58 1 0 0 0 0
+ 26 59 1 0 0 0 0
+ 26 60 1 0 0 0 0
+ 26 61 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 27 63 1 0 0 0 0
+ 27 64 1 0 0 0 0
+M END
+> <cdk:Title>
+73893122
+
+> <PUBCHEM_COMPOUND_CID>
+73893122
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+503
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+15
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+heptanoic acid [7-(1-oxoheptoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+enanthic acid (7-enanthyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H37NO4/c1-3-5-7-9-11-20(24)26-17-18-13-15-23-16-14-19(22(18)23)27-21(25)12-10-8-6-4-2/h13,19,22H,3-12,14-17H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SORBXVKEWSKHDG-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4.8
+
+> <PUBCHEM_EXACT_MASS>
+379.272259
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H37NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.53348
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.272259
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 36 10 3
+
+$$$$ +73893125
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 8.6791 1.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5388 -1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1840 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7788 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3479 -3.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5441 -0.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4222 3.4190 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4222 2.4190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3684 2.1143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3684 3.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9520 2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4711 2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4711 3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.9680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5878 -1.1590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8834 2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5878 -2.7770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1621 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8968 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5388 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2788 -3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4230 1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9809 2.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9058 4.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1174 4.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4129 2.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4129 3.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7233 4.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9342 4.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7185 -1.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2634 2.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9754 -2.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1838 0.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7761 1.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8752 0.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2828 -0.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -1.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2857 1.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6891 -3.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0872 -4.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8684 -3.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8436 0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 42 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 16 2 0 0 0 0
+ 12 18 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M END
+> <cdk:Title>
+73893125
+
+> <PUBCHEM_COMPOUND_CID>
+73893125
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+547
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgSFBYAoQAGUAAH4ACcIAPaSBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(2-hydroxy-3,4-dimethyl-5-oxo-tetrahydrofuran-2-yl)acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(2-hydroxy-3,4-dimethyl-5-oxo-2-oxolanyl)acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(2-hydroxy-3,4-dimethyl-5-oxooxolan-2-yl)acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(3,4-dimethyl-2-oxidanyl-5-oxidanylidene-oxolan-2-yl)ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(2-hydroxy-5-keto-3,4-dimethyl-tetrahydrofuran-2-yl)acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-10(2)16(21,23-15(9)20)7-13(19)22-8-11-3-5-17-6-4-12(18)14(11)17/h3,9-10,12,14,18,21H,4-8H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MEEDHZVTHHKQTR-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 314 21 317 22 315 4 38 12 3
+
+$$$$ +78358487
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.2510 0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2032 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8527 -2.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 0.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6571 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.9582 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.9806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2510 1.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6415 2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -0.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0977 -0.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2510 -1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 -1.4413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4043 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -1.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0977 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3709 -2.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1796 -2.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 1.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 1.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 2.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1052 1.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 3.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5252 3.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5699 3.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7913 3.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2615 2.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6347 -0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8525 -1.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6495 -1.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 0.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7323 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -2.5172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7177 0.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4777 0.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8630 -1.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0153 -2.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0191 -1.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5807 -2.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3400 -2.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8021 -2.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6922 -3.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 52 1 0 0 0 0
+ 22 5 1 6 0 0 0
+ 5 53 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+78358487
+
+> <PUBCHEM_COMPOUND_CID>
+78358487
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+635
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FMWJEBGSMAOQNN-YLFNNMARSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 517 23 516 3 520 4 622 5 69 27 5
+
+$$$$ +91735634
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.1345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 0.8255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4014 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3370 -2.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0715 -1.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5927 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91735634
+
+> <PUBCHEM_COMPOUND_CID>
+91735634
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+467
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(acetoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [7-(acetoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H21NO4/c1-4-10(2)15(18)20-13-6-8-16-7-5-12(14(13)16)9-19-11(3)17/h4-5,13-14H,6-9H2,1-3H3/b10-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CDOCTOILMMGBHV-ONNFQVAWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+279.147058
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H21NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+279.33154
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+279.147058
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 36 10 3
+
+$$$$ +91746708
+ CDK 0422161907
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
+ 6.2764 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6669 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0688 0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2245 -0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4927 -1.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0101 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0171 -2.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4830 -1.1992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4069 -0.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2759 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.6169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2242 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8009 2.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6669 1.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.0157 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4039 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9988 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5145 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9198 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9348 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -2.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5819 -2.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9797 -1.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2219 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8936 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3759 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4439 1.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5076 -0.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 0.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5238 0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7694 1.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9404 2.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5884 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8701 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1922 -1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2686 -2.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1421 -2.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9598 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0033 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1396 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1469 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5454 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 12 1 0 0 0 0
+ 9 2 1 1 0 0 0
+ 2 13 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 14 4 1 1 0 0 0
+ 4 47 1 0 0 0 0
+ 5 23 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 6 15 2 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 18 1 6 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 32 1 6 0 0 0
+ 17 19 1 0 0 0 0
+ 17 33 1 6 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 22 26 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91746708
+
+> <PUBCHEM_COMPOUND_CID>
+91746708
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+722
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEiQAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO7/c1-10-18(26-10)8-17(9-24-17)16(2,22)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10-,12+,13+,16-,17-,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LTFQUYMOUGXPEW-MFWDCRFISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+365.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.37772
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2(O1)CC3(CO3)C(C(=O)OCC4=CCN5C4C(CC5)OC2=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@@]2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 612 18 616 32 617 33 69 2 514 4 5
+
+$$$$ +91746994
+ CDK 0422161907
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 5.4644 -1.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9641 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 1.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -2.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7570 -0.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2320 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8073 4.3004 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.4035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4641 -0.9035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5981 3.3286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 2.8286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3301 -0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7170 2.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4641 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3117 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4641 2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7960 4.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4641 1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2011 3.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2320 0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6980 0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9568 1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -4.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1731 4.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1215 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5200 -1.4861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9959 3.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5200 -1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1215 -2.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 -0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8671 -0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0201 0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5022 2.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2634 2.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7570 2.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8005 3.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3856 4.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6673 5.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8815 2.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0630 1.9891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8078 3.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0536 -0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5557 1.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1173 1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3579 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2460 -4.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -5.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4860 -4.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 29 1 6 0 0 0
+ 12 21 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 32 1 1 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91746994
+
+> <PUBCHEM_COMPOUND_CID>
+91746994
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+787
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H25NO7/c1-4-13-9-20(11-26-12(2)22)19(3,28-20)18(24)25-10-14-5-7-21-8-6-15(16(14)21)27-17(13)23/h4-5,15-16H,6-11H2,1-3H3/b13-4-/t15-,16-,19?,20?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PSLAXCVGXXVNFJ-RTFRWTPVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+391.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+391.415
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)COC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@H](CC4)OC1=O)C)COC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+94.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+391.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 311 29 613 32 59 14 3
+
+$$$$ +91746995
+ CDK 0422161907
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0079 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6003 0.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0682 -0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7740 -0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7137 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0269 -0.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3465 0.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5502 -0.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5016 -1.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2963 -0.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9257 0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 48 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 40 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <cdk:Title>
+91746995
+
+> <PUBCHEM_COMPOUND_CID>
+91746995
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+728
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-4-13-9-15(11-26-12(2)22)20(3,25)19(24)27-10-14-5-7-21-8-6-16(17(14)21)28-18(13)23/h4-5,15-17,25H,6-11H2,1-3H3/b13-4-/t15-,16+,17+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JAWLPMQZKYJXPI-CZALMGRGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)COC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)COC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 517 23 518 3 69 29 5
+
+$$$$ +91746999
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 5.2323 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -3.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3257 -0.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5752 3.7054 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3660 -1.9985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2320 -1.4985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3660 2.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 2.2336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5000 -2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4849 2.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0981 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0796 2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 3.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9691 2.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4659 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2791 -1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9410 3.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8894 -1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2880 -2.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7639 2.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2880 -1.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8894 -2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2702 1.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0313 1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4081 -1.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6350 -0.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7881 -0.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5249 2.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5684 3.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1536 4.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4352 4.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5757 2.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6494 1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8309 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9631 -3.8085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6264 0.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8407 -1.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7175 -1.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7175 -0.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 20 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 6 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 21 2 0 0 0 0
+ 17 22 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+91746999
+
+> <PUBCHEM_COMPOUND_CID>
+91746999
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+685
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQQHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3+/t13-,14+,17?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NOQVBHHOUTTZGE-SZHVROECSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@@H](CC4)OC1=O)C)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 612 29 68 13 39 15 3
+
+$$$$ +91747008
+ CDK 0422161907
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 8.3785 0.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 2.7140 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 1.7140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 1.4092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0678 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5827 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.9130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6803 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 1.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9627 2.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 -0.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4755 0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9851 0.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9897 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -2.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -3.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3206 -0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 31 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 42 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 20 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 18 1 1 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91747008
+
+> <PUBCHEM_COMPOUND_CID>
+91747008
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+369
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPYQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-hydroxy-3-methylpentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-3-methyl-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO4/c1-3-9(2)13(17)14(18)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-13,16-17H,3,5-8H2,1-2H3/t9-,11+,12+,13-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GHJLDQVAJMAZBR-SQNXGDPESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+269.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+269.33672
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H](C)[C@@H](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+269.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 514 18 515 3 66 20 6
+
+$$$$ +91747009
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 3.8527 -2.9249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -0.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 0.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2032 -2.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6571 -1.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.6588 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.6811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2510 1.1923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6415 2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -1.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4043 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -2.2178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9444 -1.7407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0977 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1796 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3709 -2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 2.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1052 1.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 3.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5252 3.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5699 3.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7913 3.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2615 2.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 0.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7323 -0.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8525 -2.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6495 -2.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -2.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0191 -1.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5807 -2.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3400 -3.0755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8630 -2.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0153 -3.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -2.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6347 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5608 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8021 -2.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 41 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 21 6 1 6 0 0 0
+ 6 50 1 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 2 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91747009
+
+> <PUBCHEM_COMPOUND_CID>
+91747009
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+679
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADH/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbMAPY7HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H24ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,11,13-14,23-24H,1,5-9H2,2-3H3/t11?,13-,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NAORWVQLZFUIRD-IHGKROMVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+385.129215
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H24ClNO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+385.83926
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C1(CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+385.129215
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+20 1 310 28 517 4 521 6 69 27 5
+
+$$$$ +91747010
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 5.8955 0.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2974 0.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4092 -2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3397 -0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3890 -2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3736 -1.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2387 3.1436 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0295 2.1718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8955 1.6718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6325 2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2274 3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7431 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1484 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5046 -0.6693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0046 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0046 -1.5353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6854 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3706 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3771 -2.3140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2974 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9783 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7726 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7377 -3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6045 2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6725 1.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9980 1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1690 2.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8170 3.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0987 3.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1884 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2319 2.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3682 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5316 -0.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8969 -2.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5872 -1.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3755 0.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7741 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1235 0.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1535 -1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5399 -0.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5398 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4166 -1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3902 0.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8266 1.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1549 0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0256 -2.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1594 -3.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9612 -3.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3160 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 21 5 1 1 0 0 0
+ 5 52 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 19 1 6 0 0 0
+ 15 20 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M END
+> <cdk:Title>
+91747010
+
+> <PUBCHEM_COMPOUND_CID>
+91747010
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+588
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-10(2)13-8-18(23,11(3)20)17(22)24-9-12-4-6-19-7-5-14(15(12)19)25-16(13)21/h4,10-11,13-15,20,23H,5-9H2,1-3H3/t11-,13-,14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QFUAXLZCUKBODH-GQBZBPDPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1CC(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@]1(C[C@@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 19 618 3 521 5 58 26 69 27 6
+
+$$$$ +91747011
+ CDK 0422161907
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.2214 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.2214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 0.9124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.1976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1953 0.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.8404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 1.7214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 -1.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8607 -0.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1248 -2.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 32 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 39 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <cdk:Title>
+91747011
+
+> <PUBCHEM_COMPOUND_CID>
+91747011
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+353
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAgQAHUAAGwACbEAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-3-methylbutanoic acid [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-3-methyl-butyric acid [(1R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO4/c1-8(2)12(16)13(17)18-10-4-6-14-5-3-9(7-15)11(10)14/h3,8,10-12,15-16H,4-7H2,1-2H3/t10-,11?,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YVFZQQHFBKSOTJ-IGBJHFKCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+255.147058
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+255.31014
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(=O)OC1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@H](C(=O)O[C@@H]1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+255.147058
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 615 3 66 10 3
+
+$$$$ +91747348
+ CDK 0422161907
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.9670 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.9670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.6580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3685 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.6297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4104 -0.8574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7638 -3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3439 1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5452 -2.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2976 -1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -0.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1571 -3.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6359 -3.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3704 -3.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3278 -1.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 22 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 47 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 51 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91747348
+
+> <PUBCHEM_COMPOUND_CID>
+91747348
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoic acid [(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-valeric acid [(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-11(2)18(23,12(3)20)17(22)24-10-14-6-8-19-9-7-15(16(14)19)25-13(4)21/h6,11-12,15-16,20,23H,5,7-10H2,1-4H3/t11?,12-,15+,16-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NRKGCBYQDMTQRF-DLFJVTDKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 517 21 316 3 518 4 58 26 5
+
+$$$$ +91747349
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0747 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8460 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5932 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6133 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6607 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5362 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3277 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8489 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 21 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+M END
+> <cdk:Title>
+91747349
+
+> <PUBCHEM_COMPOUND_CID>
+91747349
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+463
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAAIAEgCBAIAoQAHEAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H21NO4/c1-10(2)8-14(18)19-9-12-4-6-16-7-5-13(15(12)16)20-11(3)17/h4,8,13,15H,5-7,9H2,1-3H3/t13-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WGEMRYCTYCCJMA-UKRRQHHQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+279.147058
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H21NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+279.33154
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+279.147058
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 21 5
+
+$$$$ +91747351
+ CDK 0422161907
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 1.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3889 -0.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5364 -2.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8901 -2.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 3.4665 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 2.4665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 2.1575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.1517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4104 -0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7212 -1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6166 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8685 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1792 -3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 1.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3439 2.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 3.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 4.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 4.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 4.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 4.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 1.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8448 -1.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2233 0.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1318 -1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9138 -1.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3105 -1.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7445 1.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0100 0.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1767 1.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8030 -0.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 0.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5898 -3.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3718 -4.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7685 -3.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 27 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+91747351
+
+> <PUBCHEM_COMPOUND_CID>
+91747351
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO8/c1-11(27-12(2)21)19(25,18(4,5)24)17(23)26-10-14-6-8-20-9-7-15(16(14)20)28-13(3)22/h6,11,15-16,24-25H,7-10H2,1-5H3/t11-,15+,16?,19-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KULWDUGOUHVLGZ-XJJQSAMRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+399.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.43546
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 14 318 3 520 5 5
+
+$$$$ +91747352
+ CDK 0422161907
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3674 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 1.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3685 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -1.0131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 -2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0102 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 -2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 -2.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 -1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4209 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2029 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5996 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 50 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 26 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+91747352
+
+> <PUBCHEM_COMPOUND_CID>
+91747352
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+630
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO7/c1-11(2)19(24,12(3)26-13(4)21)18(23)25-10-15-6-8-20-9-7-16(17(15)20)27-14(5)22/h6,11-12,16-17,24H,7-10H2,1-5H3/t12-,16+,17?,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JBYCUUBCNYWXMY-JPUJQRBSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+383.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+383.43606
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H](C(C(C)C)(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+383.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 319 4 69 13 3
+
+$$$$ +91747355
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -1.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -1.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.9717 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.9717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 1.6670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 3.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -0.6553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1015 -1.6334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9155 -0.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8718 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5663 -3.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 1.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 3.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 3.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 2.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5623 -1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0298 -1.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7835 -2.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -2.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9598 -3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6952 -3.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1728 -3.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 35 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 49 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M END
+> <cdk:Title>
+91747355
+
+> <PUBCHEM_COMPOUND_CID>
+91747355
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+452
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-valeric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17-8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10?,11-,13+,14-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JEACDFMOGUTDGW-BUXFTSEHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 616 20 315 3 617 4 67 23 6
+
+$$$$ +91747358
+ CDK 0422161907
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0029 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.7811 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.7811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.4721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 3.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.8371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -1.0433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0500 -1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6833 -1.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9309 -2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 0.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2603 0.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -0.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8750 -3.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -1.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 49 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 50 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91747358
+
+> <PUBCHEM_COMPOUND_CID>
+91747358
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+615
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(hydroxymethyl)butanoic acid [(7R,8S)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methylol-butyric acid [(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-4-11(2)16(22)26-14-6-8-19-7-5-13(15(14)19)9-25-17(23)18(24,10-20)12(3)21/h4-5,12,14-15,20-21,24H,6-10H2,1-3H3/b11-4+/t12?,14-,15+,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IMZYUCHNYPUYBN-CXXJSYHXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(CO)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 618 4 320 6 39 27 6
+
+$$$$ +91747359
+ CDK 0422161907
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.3752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.7811 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.7811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 1.4721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 3.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.8371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.0433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1953 1.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3043 -1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9376 -1.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1852 -2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 0.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -0.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1293 -3.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 49 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 50 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91747359
+
+> <PUBCHEM_COMPOUND_CID>
+91747359
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+615
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(hydroxymethyl)butanoic acid [(7R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methylol-butyric acid [(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-4-11(2)16(22)26-14-6-8-19-7-5-13(15(14)19)9-25-17(23)18(24,10-20)12(3)21/h4-5,12,14-15,20-21,24H,6-10H2,1-3H3/b11-4-/t12?,14-,15?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IMZYUCHNYPUYBN-FCIKVUCCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 618 4 320 6 39 13 3
+
+$$$$ +91747605
+ CDK 0422161907
+
+ 84 85 0 0 0 0 0 0 0 0999 V2000
+ 2.9782 0.9217 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0062 -2.0559 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4518 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5347 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0301 -1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0946 -0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6764 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2164 3.3897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2164 2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2653 2.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6775 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7462 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4732 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7409 -0.2285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.9471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 1.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7194 -0.4347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.7624 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8977 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2028 1.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3873 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 -2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8553 -2.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1573 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0086 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3193 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2978 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6084 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9656 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2175 1.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6530 1.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 2.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5175 4.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7284 4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7000 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9116 4.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3662 2.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8594 1.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4527 0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0750 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 0.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 2.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 -0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 -0.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 0.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3054 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6169 1.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7414 1.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7888 0.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0903 0.4713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4870 1.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7050 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8487 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8013 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9258 0.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4849 -1.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6309 -1.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8296 -2.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5276 -3.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3816 -2.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1829 -2.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9514 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1501 -3.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0041 -3.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7054 -2.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2987 -3.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9044 -2.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0191 -3.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8010 -4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1978 -3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4271 -2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3797 -1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5041 -1.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 28 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 4 17 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 18 5 1 1 0 0 0
+ 23 6 1 6 0 0 0
+ 6 31 1 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 31 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 36 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 21 54 1 0 0 0 0
+ 21 55 1 0 0 0 0
+ 21 56 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 57 1 0 0 0 0
+ 25 61 1 0 0 0 0
+ 25 62 1 0 0 0 0
+ 25 63 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 26 59 1 0 0 0 0
+ 26 60 1 0 0 0 0
+ 27 64 1 0 0 0 0
+ 27 65 1 0 0 0 0
+ 27 66 1 0 0 0 0
+ 28 73 1 0 0 0 0
+ 28 74 1 0 0 0 0
+ 28 75 1 0 0 0 0
+ 29 70 1 0 0 0 0
+ 29 71 1 0 0 0 0
+ 29 72 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 30 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 76 1 0 0 0 0
+ 32 77 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 35 1 0 0 0 0
+ 33 78 1 0 0 0 0
+ 34 79 1 0 0 0 0
+ 34 80 1 0 0 0 0
+ 34 81 1 0 0 0 0
+ 35 82 1 0 0 0 0
+ 35 83 1 0 0 0 0
+ 35 84 1 0 0 0 0
+M END
+> <cdk:Title>
+91747605
+
+> <PUBCHEM_COMPOUND_CID>
+91747605
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+14
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-3-(3-methylbutanoyloxy)-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-3-methyl-2-[(1S)-1-(3-methyl-1-oxobutoxy)ethyl]-2-trimethylsilyloxybutanoic acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-(3-methylbutanoyloxy)ethyl]-2-trimethylsilyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-(3-methylbutanoyloxy)ethyl]-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-3-isovaleryloxy-2-trimethylsilyloxy-butyric acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H49NO6Si2/c1-18(2)16-23(28)31-20(5)26(19(3)4,33-35(9,10)11)25(29)30-17-21-12-14-27-15-13-22(24(21)27)32-34(6,7)8/h12,18-20,22,24H,13-17H2,1-11H3/t20-,22-,24+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SXBAWEVBZGPMEF-XDDOSOJWSA-N
+
+> <PUBCHEM_EXACT_MASS>
+527.309841
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H49NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+527.84136
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+527.309841
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 511 3 518 5 523 6 6
+
+$$$$ +91747606
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
+ 2.9782 0.9217 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0062 -2.0559 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4518 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5347 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0301 -1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0946 -0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6764 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2164 3.3897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2164 2.3897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2653 2.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6775 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7462 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4732 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7409 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.9471 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 1.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7624 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7194 -0.4347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.8977 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2028 1.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3873 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 -2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8553 -2.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1573 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0086 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3193 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6514 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2978 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6084 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2175 1.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6530 1.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 2.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5175 4.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7284 4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7000 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9116 4.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3662 2.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8594 1.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4527 0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0750 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 0.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 2.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 -0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 -0.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 0.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3054 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6169 1.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7414 1.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7888 0.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0903 0.4713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4870 1.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7050 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8487 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8013 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9258 0.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4849 -1.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6309 -1.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8296 -2.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5276 -3.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3816 -2.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1829 -2.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9514 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1501 -3.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0041 -3.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1900 -2.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2374 -3.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1129 -3.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7118 -2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0191 -3.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8010 -4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1978 -3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 28 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 4 17 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 18 5 1 1 0 0 0
+ 24 6 1 6 0 0 0
+ 6 31 1 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 31 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 36 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 21 54 1 0 0 0 0
+ 21 55 1 0 0 0 0
+ 21 56 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 25 61 1 0 0 0 0
+ 25 62 1 0 0 0 0
+ 25 63 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 26 59 1 0 0 0 0
+ 26 60 1 0 0 0 0
+ 27 64 1 0 0 0 0
+ 27 65 1 0 0 0 0
+ 27 66 1 0 0 0 0
+ 28 73 1 0 0 0 0
+ 28 74 1 0 0 0 0
+ 28 75 1 0 0 0 0
+ 29 70 1 0 0 0 0
+ 29 71 1 0 0 0 0
+ 29 72 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 30 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 34 2 0 0 0 0
+ 33 76 1 0 0 0 0
+ 33 77 1 0 0 0 0
+ 33 78 1 0 0 0 0
+ 34 35 1 0 0 0 0
+ 34 79 1 0 0 0 0
+ 35 80 1 0 0 0 0
+ 35 81 1 0 0 0 0
+ 35 82 1 0 0 0 0
+M END
+> <cdk:Title>
+91747606
+
+> <PUBCHEM_COMPOUND_CID>
+91747606
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+842
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAGEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-20(5)26(18(2)3,33-35(9,10)11)25(29)30-17-21-13-15-27-16-14-22(23(21)27)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12+/t20-,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TXFNCHBEQLHJRR-CKCZROTCSA-N
+
+> <PUBCHEM_EXACT_MASS>
+525.294191
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H47NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+525.82548
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+525.294191
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 511 3 518 5 524 6 6
+
+$$$$ +91747608
+ CDK 0422161907
+
+ 75 76 0 0 0 0 0 0 0 0999 V2000
+ 7.6972 -2.4529 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6996 -1.9884 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.9928 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.9928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 1.6838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3685 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -0.6254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1642 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 -0.8316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5886 0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8938 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1687 -3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5462 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8483 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6781 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9058 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4934 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 1.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 2.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0488 0.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3079 1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4324 1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4798 0.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7813 0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1780 0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3960 1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2186 -3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0726 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8739 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6424 -2.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8411 -3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6951 -3.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1759 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3219 -1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5206 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5502 -2.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2848 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8059 -1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5125 -1.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0337 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2991 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8867 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3655 -3.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1000 -3.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -0.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 3 25 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 17 5 1 1 0 0 0
+ 20 6 1 6 0 0 0
+ 7 21 2 0 0 0 0
+ 8 25 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 33 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 32 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 26 59 1 0 0 0 0
+ 26 60 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 28 61 1 0 0 0 0
+ 28 62 1 0 0 0 0
+ 28 63 1 0 0 0 0
+ 29 64 1 0 0 0 0
+ 29 65 1 0 0 0 0
+ 29 66 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 30 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+ 31 70 1 0 0 0 0
+ 31 71 1 0 0 0 0
+ 31 72 1 0 0 0 0
+ 32 73 1 0 0 0 0
+ 32 74 1 0 0 0 0
+ 32 75 1 0 0 0 0
+M END
+> <cdk:Title>
+91747608
+
+> <PUBCHEM_COMPOUND_CID>
+91747608
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+727
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H43NO6Si2/c1-16(2)23(30-32(8,9)10,17(3)29-31(5,6)7)22(26)27-15-19-11-13-24-14-12-20(21(19)24)28-18(4)25/h11,16-17,20-21H,12-15H2,1-10H3/t17-,20-,21+,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UHYXQSGPEXMCCX-JDLLUZBXSA-N
+
+> <PUBCHEM_EXACT_MASS>
+485.262891
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H43NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+485.76162
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+485.262891
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 33 511 3 517 5 520 6 6
+
+$$$$ +91747609
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
+ 8.9843 -2.4529 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9867 -1.9884 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.9928 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.9928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.6838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6557 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.6254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.9253 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.8316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8758 0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1810 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4559 -3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8334 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1354 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9653 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1930 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7805 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0531 0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5950 1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7195 1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7669 0.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0684 0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4651 0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6832 1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4631 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6091 -1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8078 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5058 -3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3598 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1610 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9295 -2.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1283 -3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9822 -3.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1739 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6527 -3.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3872 -3.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7996 -1.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3208 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5863 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8374 -2.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5719 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0931 -1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -0.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 3 25 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 18 5 1 1 0 0 0
+ 20 6 1 6 0 0 0
+ 7 21 2 0 0 0 0
+ 8 25 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 36 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 25 32 1 0 0 0 0
+ 26 64 1 0 0 0 0
+ 26 65 1 0 0 0 0
+ 26 66 1 0 0 0 0
+ 27 61 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 27 63 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 29 73 1 0 0 0 0
+ 29 74 1 0 0 0 0
+ 29 75 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+ 30 72 1 0 0 0 0
+ 31 67 1 0 0 0 0
+ 31 68 1 0 0 0 0
+ 31 69 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 34 2 0 0 0 0
+ 33 76 1 0 0 0 0
+ 33 77 1 0 0 0 0
+ 33 78 1 0 0 0 0
+ 34 35 1 0 0 0 0
+ 34 79 1 0 0 0 0
+ 35 80 1 0 0 0 0
+ 35 81 1 0 0 0 0
+ 35 82 1 0 0 0 0
+M END
+> <cdk:Title>
+91747609
+
+> <PUBCHEM_COMPOUND_CID>
+91747609
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+842
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12-/t20-,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UXBJGYOBHYRFLG-JDGAFWAESA-N
+
+> <PUBCHEM_EXACT_MASS>
+525.294191
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H47NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+525.82548
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+525.294191
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 511 3 518 5 520 6 6
+
+$$$$ +91747611
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
+ 8.7301 -2.4529 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7325 -1.9884 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.9928 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.9928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.6838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4014 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.6254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.6710 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -0.8316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6215 0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9267 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2016 -3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5791 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8812 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7110 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9387 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5263 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7989 0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3408 1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4652 1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5127 0.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8142 0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2109 0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4289 1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2088 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3548 -1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5535 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2515 -3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1055 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9068 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6753 -2.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8740 -3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7280 -3.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5831 -2.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3177 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8388 -1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5454 -1.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0666 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3320 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9196 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3984 -3.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1329 -3.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -0.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -1.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 3 25 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 18 5 1 1 0 0 0
+ 20 6 1 6 0 0 0
+ 7 21 2 0 0 0 0
+ 8 25 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 36 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 25 32 1 0 0 0 0
+ 26 64 1 0 0 0 0
+ 26 65 1 0 0 0 0
+ 26 66 1 0 0 0 0
+ 27 61 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 27 63 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 29 67 1 0 0 0 0
+ 29 68 1 0 0 0 0
+ 29 69 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+ 30 72 1 0 0 0 0
+ 31 73 1 0 0 0 0
+ 31 74 1 0 0 0 0
+ 31 75 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 34 2 0 0 0 0
+ 33 76 1 0 0 0 0
+ 33 77 1 0 0 0 0
+ 33 78 1 0 0 0 0
+ 34 35 1 0 0 0 0
+ 34 79 1 0 0 0 0
+ 35 80 1 0 0 0 0
+ 35 81 1 0 0 0 0
+ 35 82 1 0 0 0 0
+M END
+> <cdk:Title>
+91747611
+
+> <PUBCHEM_COMPOUND_CID>
+91747611
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+842
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12+/t20-,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UXBJGYOBHYRFLG-CKCZROTCSA-N
+
+> <PUBCHEM_EXACT_MASS>
+525.294191
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H47NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+525.82548
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+525.294191
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 511 3 518 5 520 6 6
+
+$$$$ +91748008
+ CDK 0422161907
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 11.0039 1.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 0.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0137 0.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8689 -0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7470 3.3974 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7470 2.3974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 2.0927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2768 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2082 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.2295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4295 -1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.4374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1998 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6864 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3806 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7481 1.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2558 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2306 4.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4422 4.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7377 2.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7377 3.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0481 4.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2590 4.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5882 2.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5086 0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1009 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6105 1.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8903 -0.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6370 -0.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1890 -2.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9702 -1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5722 -0.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2715 -1.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2256 -2.2917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1012 -2.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0351 0.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1595 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1136 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4240 0.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -3.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -4.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -1.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 39 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 51 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 23 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 52 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+M END
+> <cdk:Title>
+91748008
+
+> <PUBCHEM_COMPOUND_CID>
+91748008
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+636
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAGUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-isopropyl-3-(3-methylbut-2-enoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-methyl-1-oxobut-2-enoxy)ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-methylbut-2-enoyloxy)ethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[(1S)-1-(3-methylbut-2-enoyloxy)ethyl]-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3S)-2-hydroxy-2-isopropyl-3-(3-methylbut-2-enoyloxy)butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO6/c1-12(2)10-17(23)27-14(5)20(25,13(3)4)19(24)26-11-15-6-8-21-9-7-16(22)18(15)21/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16+,18+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PMVFQLSWVIQZGK-JYJIFUJCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+381.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.46324
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C=C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C=C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 618 4 58 28 6
+
+$$$$ +91748009
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 5.7441 0.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2395 0.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7349 -0.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8179 -2.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8824 -1.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0968 0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 2.5333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0041 1.5333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0531 1.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4653 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0531 2.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5340 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2610 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5287 -1.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.3225 -2.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5502 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5072 -1.2912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7659 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0668 -2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3720 -2.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1750 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8096 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0052 0.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4915 0.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 2.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 1.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3053 3.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5162 3.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4877 3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6993 3.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1540 2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6472 0.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2405 -0.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1946 -2.6701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0931 -1.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6527 -3.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5282 -3.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4808 -2.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1794 -1.7848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7826 -2.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5646 -2.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6365 -0.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5891 -0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7136 -0.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3242 0.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4245 -2.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 -2.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 -2.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2704 0.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3948 0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3489 -0.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 51 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 53 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 59 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+M END
+> <cdk:Title>
+91748009
+
+> <PUBCHEM_COMPOUND_CID>
+91748009
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+657
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-12(2)20(26,14(4)23)19(25)27-11-15-5-7-21-8-6-16(18(15)21)28-17(24)9-13(3)10-22/h5,9,12,14,16,18,22-23,26H,6-8,10-11H2,1-4H3/b13-9+/t14-,16+,18+,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UKPSUWZPUAENNH-IOOTXOJLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 620 4 69 29 5
+
+$$$$ +91748011
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4014 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1076 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2722 -0.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9681 -2.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6462 -2.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6936 -3.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5691 -3.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7393 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9466 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 45 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 49 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+91748011
+
+> <PUBCHEM_COMPOUND_CID>
+91748011
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+555
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1S,8R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4+/t11?,13-,14+,15?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RXOCMPDBRBLXGB-OFLNPPCMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 519 5 320 6 38 25 5
+
+$$$$ +91748012
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.2330 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 0.9239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4014 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.3852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2722 -0.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1616 -2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7549 -2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5941 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5467 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 2 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+91748012
+
+> <PUBCHEM_COMPOUND_CID>
+91748012
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+523
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCWYTYBGRVJHCP-IAYSQSOGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 516 19 36 24 5
+
+$$$$ +91749686
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0861 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.6690 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.6690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 1.3600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.9492 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7755 -1.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7260 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8249 -2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2722 -0.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9186 -2.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3153 -1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5334 -0.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6323 -1.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2356 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0176 -2.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7393 -0.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6928 -2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 48 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 49 1 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+91749686
+
+> <PUBCHEM_COMPOUND_CID>
+91749686
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+594
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-5-11(2)16(21)25-13-7-9-19-8-6-12(14(13)19)10-24-17(22)15(20)18(3,4)23/h5-6,13-15,20,23H,7-10H2,1-4H3/b11-5+/t13-,14?,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OSBDGPXHJXTOQT-FCLIWKQRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 618 4 38 12 3
+
+$$$$ +91749687
+ CDK 0422161907
+
+ 61 63 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 1.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9792 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 1.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7545 -2.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 3.9589 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 2.9812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5787 2.4924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8842 3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 4.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.4406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7205 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4276 -2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3934 -2.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1688 -3.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2028 -4.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 2.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 2.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 3.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 4.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 4.4843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 4.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 4.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 3.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 1.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 0.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -0.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -0.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 1.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 1.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 1.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 0.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 0.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5539 -3.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9923 -2.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2330 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6072 -4.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0423 -3.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6039 -4.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3633 -4.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 25 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 31 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 32 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 6 0 0 0
+ 16 42 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+M END
+> <cdk:Title>
+91749687
+
+> <PUBCHEM_COMPOUND_CID>
+91749687
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+826
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO6/c1-6-14(3)20(25)30-23(5)15(4)12-16(7-2)21(26)29-18-9-11-24-10-8-17(19(18)24)13-28-22(23)27/h6-8,15,18-19H,9-13H2,1-5H3/b14-6-,16-7-/t15-,18-,19?,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MGQIZYQQEVSTTF-RUQDDOQKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.9
+
+> <PUBCHEM_EXACT_MASS>
+417.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+417.49534
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C(=CC)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC1=O)(C)OC(=O)/C(=C\C)/C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+417.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 617 3 58 12 39 32 6
+
+$$$$ +91749688
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 9.6656 1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 0.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 -0.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4087 3.2935 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4087 2.2935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3550 1.9887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.3550 3.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9386 2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4577 1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4577 3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8699 2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4095 1.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9674 1.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8923 3.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1039 4.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3994 2.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3994 3.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7098 4.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9207 3.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2499 2.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1703 0.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7626 0.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2723 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8617 0.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2694 -0.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5960 -1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1883 -1.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 -1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3088 -3.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9011 -2.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -2.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -2.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -3.4109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -4.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -3.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 31 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+M END
+> <cdk:Title>
+91749688
+
+> <PUBCHEM_COMPOUND_CID>
+91749688
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+340
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+heptanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+enanthic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO3/c1-2-3-4-5-6-14(18)19-11-12-7-9-16-10-8-13(17)15(12)16/h7,13,15,17H,2-6,8-11H2,1H3/t13-,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HUVCHNUWYBYZJU-AFYYWNPRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+267.183444
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+267.3639
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCCCCC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+267.183444
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 9 3
+
+$$$$ +91749690
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.5061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7588 1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8134 0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -0.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6732 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4557 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 -2.6862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+91749690
+
+> <PUBCHEM_COMPOUND_CID>
+91749690
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+362
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-3-butenoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-3-enoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,11,13,15H,1,4-8H2,2H3/t11-,13?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JWKCRKAONRDKRV-JTDNENJMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=C)CC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=C)CC(=O)OCC1=CCN2C1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 9 3
+
+$$$$ +91749691
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2527 -0.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3379 -2.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.3862 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.4085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.9197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0181 2.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.5245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.0133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.0133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8326 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3720 -2.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -3.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 3.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 4.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 4.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 1.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 0.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1757 -1.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3405 -2.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5143 -3.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9527 -4.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7121 -3.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 26 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 39 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 24 1 6 0 0 0
+ 18 40 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 25 2 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91749691
+
+> <PUBCHEM_COMPOUND_CID>
+91749691
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+713
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO6/c1-11-12(2)18(23)26-16-7-9-21-8-6-15(17(16)21)10-25-19(24)20(5,13(11)3)27-14(4)22/h6,11,13,16-17H,2,7-10H2,1,3-5H3/t11-,13-,16+,17?,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NYUTVFRDPMUSRA-QWSKWZNESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+377.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+377.43148
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C1=C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+377.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 518 24 617 3 58 12 39 29 6
+
+$$$$ +91749692
+ CDK 0422161907
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1423 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6517 0.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1959 0.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3546 0.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1076 -0.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2354 -0.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5294 -0.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0492 -1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 14 3 1 6 0 0 0
+ 3 48 1 0 0 0 0
+ 16 4 1 6 0 0 0
+ 4 49 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 18 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 13 17 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 22 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+91749692
+
+> <PUBCHEM_COMPOUND_CID>
+91749692
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+614
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-15(2)13(19)24-11-6-8-18-7-5-10(12(11)18)9-23-14(20)16(3,21)17(15,4)22/h5,11-12,21-22H,6-9H2,1-4H3/t11-,12?,16+,17-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NQHCYMOPENHUTC-VDXHGNKCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1(C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@]1(C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C([C@]1(C)O)(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 3 616 4 68 13 39 26 5
+
+$$$$ +91751310
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6546 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.8113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 1.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -1.0131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 -2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9867 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2974 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3850 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 -2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 -1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 -2.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7081 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4900 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8867 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 53 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 27 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 31 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M END
+> <cdk:Title>
+91751310
+
+> <PUBCHEM_COMPOUND_CID>
+91751310
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+738
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO7/c1-13(2)11-19(25)30-18-8-10-23-9-7-17(20(18)23)12-28-21(26)22(27,14(3)4)15(5)29-16(6)24/h7,11,14-15,18,20,27H,8-10,12H2,1-6H3/t15-,18+,20+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DJSXKISBHKHRKA-NZIIXAFUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+423.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.49992
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 620 4 69 31 5
+
+$$$$ +91751311
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4003 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.8113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 1.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.2586 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -1.0131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7020 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0029 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 -2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7325 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0431 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1307 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5888 -2.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4644 -2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4169 -1.9918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1154 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7187 -2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5007 -2.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2603 0.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -0.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4538 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2358 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6325 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 53 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 28 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 28 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 31 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M END
+> <cdk:Title>
+91751311
+
+> <PUBCHEM_COMPOUND_CID>
+91751311
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+742
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO7/c1-7-14(4)20(25)30-18-9-11-23-10-8-17(19(18)23)12-28-21(26)22(27,13(2)3)15(5)29-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FWKKICJCFDXUHR-PSNPPMOJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+423.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.49992
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 620 4 69 31 5
+
+$$$$ +91751312
+ CDK 0422161907
+
+ 58 60 0 0 0 0 0 0 0 0999 V2000
+ 10.6438 1.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 1.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6536 1.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3869 3.7690 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3869 2.7690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3331 2.4643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3331 4.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9167 3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4358 2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4358 4.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8480 3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1268 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0694 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -0.0659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8396 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3263 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0205 -1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2142 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -4.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3880 1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9456 2.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8705 4.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0821 4.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3776 2.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3776 3.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6880 4.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8989 4.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2280 3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1484 0.8893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7408 1.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2504 1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5302 -0.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2769 -0.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9114 -1.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8655 -1.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7411 -1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8289 -1.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6101 -1.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2120 -0.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6750 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7994 1.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7535 0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0639 1.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -4.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -4.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 41 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 53 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 23 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 30 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 31 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+91751312
+
+> <PUBCHEM_COMPOUND_CID>
+91751312
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+641
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAkAAAIiAFICMgLNjaAtRiGcQAn4AGbqYfYyCCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2R)-2-hydroxy-2-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-1,3-dimethyl-butyl] benzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+benzoic acid [(2S,3R)-3-hydroxy-3-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy-oxomethyl]-4-methylpentan-2-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(2S,3R)-3-hydroxy-3-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-4-methylpentan-2-yl] benzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(2S,3R)-4-methyl-3-oxidanyl-3-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]pentan-2-yl] benzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+benzoic acid [(1S,2R)-2-hydroxy-2-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-1,3-dimethyl-butyl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H29NO6/c1-14(2)22(27,15(3)29-20(25)16-7-5-4-6-8-16)21(26)28-13-17-9-11-23-12-10-18(24)19(17)23/h4-9,14-15,18-19,24,27H,10-13H2,1-3H3/t15-,18+,19+,22+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QRFQYTMJHJMQOP-DJZBOODTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+403.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+403.46876
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+403.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 524 25 824 26 825 27 826 28 827 29 828 29 816 3 618 4 58 30 6
+
+$$$$ +91751313
+ CDK 0422161907
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
+ 12.6512 0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1560 0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6610 0.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -1.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5162 -0.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3943 3.2167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 11.3943 2.2167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 12.3405 1.9120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 12.3405 3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9241 2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4432 1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4432 3.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8554 2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1342 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8689 -0.4102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.0768 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8470 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8907 -0.6181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3336 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0279 -1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6036 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -2.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3954 1.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9530 1.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8779 3.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0895 4.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3850 2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3850 3.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6954 4.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9063 3.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2354 2.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1558 0.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7482 0.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2578 0.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5376 -0.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3056 -1.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9188 -1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8729 -2.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7485 -2.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8363 -2.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6175 -1.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2194 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6824 0.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8068 0.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7609 -0.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0713 0.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7094 -3.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1248 -3.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 43 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 55 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 23 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 32 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 33 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 56 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 57 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+91751313
+
+> <PUBCHEM_COMPOUND_CID>
+91751313
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+711
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFIAMgLNDaAsRCGcAAn4ACbqYfQwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-[(Z)-3-phenylprop-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-3-methyl-2-[(1R)-1-[(Z)-1-oxo-3-phenylprop-2-enoxy]ethyl]butanoic acid [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1R)-1-[(Z)-3-phenylprop-2-enoyl]oxyethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8S)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-[(Z)-3-phenylprop-2-enoyl]oxyethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-hydroxy-2-isopropyl-3-[(Z)-3-phenylacryloyl]oxy-butyric acid [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H31NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-11,16-17,20,22,26,29H,12-15H2,1-3H3/b10-9-/t17-,20+,22+,24+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PJJDXGUZICJPQG-FBKDFAGOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+429.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+429.50604
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C=CC1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@H](CC2)O)O)OC(=O)/C=C\C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+429.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 626 27 826 28 827 29 828 30 829 31 816 3 530 31 819 4 68 32 5
+
+$$$$ +91751314
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 11.9309 2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4358 1.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9408 1.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 -0.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 0.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2142 0.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6740 4.3485 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.6740 3.3485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.6203 3.0437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.6203 4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2039 3.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7230 3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7230 4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1352 3.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4140 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 0.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.3566 -0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 0.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.1268 0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6134 -0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3076 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5014 1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -3.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -4.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6751 2.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2328 2.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1576 4.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3692 5.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6647 3.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6647 4.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9752 5.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1860 4.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5152 3.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4356 1.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0279 2.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5376 1.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8173 0.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5854 0.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1986 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1527 -1.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0283 -1.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1160 -1.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8973 -0.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4992 0.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9621 1.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0865 1.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0406 0.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3511 1.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5960 -2.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1883 -1.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 -1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 -1.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -3.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -2.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -4.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -4.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -5.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 43 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 55 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 23 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 32 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 33 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 58 1 0 0 0 0
+ 25 59 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 61 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+M END
+> <cdk:Title>
+91751314
+
+> <PUBCHEM_COMPOUND_CID>
+91751314
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+671
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFIAIgLNDaAsRCGcAAn4ACbqAfYyKCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-isopropyl-3-(3-phenylpropanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-3-methyl-2-[(1S)-1-(1-oxo-3-phenylpropoxy)ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-phenylpropanoyloxy)ethyl]butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-(3-phenylpropanoyloxy)ethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-hydrocinnamoyloxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H33NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-8,11,16-17,20,22,26,29H,9-10,12-15H2,1-3H3/t17-,20+,22+,24+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FYDBMEDXSGLGIR-RAHFMFPQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+431.230788
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H33NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+431.52192
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)CCC1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)CCC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+431.230788
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 526 27 826 28 827 29 828 30 829 31 816 3 630 31 818 4 58 32 6
+
+$$$$ +91751316
+ CDK 0422161907
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 4.2653 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2562 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3391 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4036 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5743 1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9865 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7823 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0499 -1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.8437 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0284 -1.3467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.2872 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5880 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8932 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6963 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6752 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1684 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7617 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7159 -2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6144 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7006 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3039 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0858 -3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1740 -3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0495 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0021 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -1.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -1.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1578 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1104 -0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2348 -0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8455 0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9458 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 20 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 50 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91751316
+
+> <PUBCHEM_COMPOUND_CID>
+91751316
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+546
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(1-oxopropoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-propionyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-15(21)25-14-7-9-19-8-6-13(16(14)19)10-24-17(22)18(23,11(2)3)12(4)20/h6,11-12,14,16,20,23H,5,7-10H2,1-4H3/t12-,14+,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IZSHTSKFQLDPDL-VYOUMLOHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 616 3 619 4 68 26 5
+
+$$$$ +91751437
+ CDK 0422161907
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 8.0694 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.2013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.7588 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3213 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1865 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1080 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+91751437
+
+> <PUBCHEM_COMPOUND_CID>
+91751437
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+369
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAGUAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ILQKJOOWZFSMTN-WCQYABFASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+237.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+237.29486
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1=CCN2C1C(CC2)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+237.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 65 18 6
+
+$$$$ +91752775
+ CDK 0422161907
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
+ 5.2323 -3.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7320 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5249 -1.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5752 3.0506 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3660 -2.6532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2320 -2.1532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3660 2.0788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5000 1.5788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5000 -2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4849 1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0796 2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0981 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 3.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9691 2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2320 0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4659 -0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7247 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9410 2.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7639 2.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8894 -2.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2880 -2.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2702 0.7821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0313 1.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5249 1.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5684 2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1900 -2.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9631 -3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8100 -3.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4081 -2.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6350 -1.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7881 -1.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1536 3.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4352 3.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5757 2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6494 0.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8309 0.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8215 -1.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3236 -0.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8852 0.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1259 0.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 16 1 1 0 0 0
+ 8 17 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 25 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 20 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 19 2 0 0 0 0
+ 15 21 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+91752775
+
+> <PUBCHEM_COMPOUND_CID>
+91752775
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+668
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-11-9-17(2)18(3,24-17)16(21)22-10-12-5-7-19-8-6-13(14(12)19)23-15(11)20/h4-5,13-14H,6-10H2,1-3H3/b11-4-/t13-,14-,17?,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XYLHTQLSMWVEML-NRQJODIHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+68.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 67 14 38 16 59 25 5
+
+$$$$ +91752874
+ CDK 0422161907
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 6.7552 0.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2601 -0.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 2.3640 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5388 -1.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 1.3640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4445 1.0593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4445 2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0281 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9594 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2382 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4991 0.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0071 0.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9819 2.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1935 3.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4890 1.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4890 2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7994 3.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0103 2.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3394 1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2599 -0.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8522 0.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3618 -0.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1588 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 -0.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1426 -3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 -2.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 29 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <cdk:Title>
+91752874
+
+> <PUBCHEM_COMPOUND_CID>
+91752874
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+293
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzMAAAAAAAAAAAAAAAAAAAAWLEAAAAAAAAAAAQAAABgAAAHgAQCAAADDzhkgY8hJPJlgCgAjBnRACCiCAxIiAI2aA+bJkONsJEoYsOWCjG0BHYYAPwQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H16N2O2/c15-10-4-7-14-6-3-9(12(10)14)8-16-11-2-1-5-13-11/h1-3,5,10,12-13,15H,4,6-8H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WFNLVEYQLWMQRZ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+220.121178
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H16N2O2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+220.26764
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)COC3=CC=CN3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C(C2C1O)COC3=CC=CN3
+
+> <PUBCHEM_CACTVS_TPSA>
+48.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+220.121178
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 313 14 814 16 815 16 84 13 84 15 85 9 3
+
+$$$$ +91752876
+ CDK 0422161907
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 4.2382 0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7337 0.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5909 0.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 2.6589 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9511 -2.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 1.6589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5472 1.3498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9594 2.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4445 1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4445 2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0281 2.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7552 0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2601 0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 -0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0443 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5388 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4991 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9349 1.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4987 2.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4987 1.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7994 3.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0103 3.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9819 3.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1935 3.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6481 2.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1414 0.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7346 -0.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4550 -0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2370 -1.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6337 -0.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1588 -1.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 -0.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1426 -2.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 -2.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 36 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 37 1 0 0 0 0
+M END
+> <cdk:Title>
+91752876
+
+> <PUBCHEM_COMPOUND_CID>
+91752876
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+383
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzMAAAAAAAAAAAAAAAAAAAAWLEAAAAAAAAAAAQAAABgAAAHgAQAAAADDzhmgY+iJPJlACoAjD3TACCgCA1AiAI2aE4bNgKJtpApYkHEYhG0AHYYcP0QAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+1H-pyrrole-3-carboxylic acid [7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+1H-pyrrole-3-carboxylic acid [7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H18N2O3/c1-18-9-11-3-6-16-7-4-12(13(11)16)19-14(17)10-2-5-15-8-10/h2-3,5,8,12-13,15H,4,6-7,9H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZGASCOASXPMKAG-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+262.131742
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H18N2O3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+262.30432
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+54.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+262.131742
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 315 17 815 18 818 19 85 17 85 19 86 10 3
+
+$$$$ +91752877
+ CDK 0422161907
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 9.3566 0.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0997 2.8179 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0997 1.8179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0459 1.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0459 3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6295 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5609 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1005 1.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6584 1.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5833 3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7949 3.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0904 1.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0904 2.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4008 3.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6117 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9409 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8613 -0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4536 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9633 0.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5527 -0.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9604 -0.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 -2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 -1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -1.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6732 -1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -3.5387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -3.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 1 30 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91752877
+
+> <PUBCHEM_COMPOUND_CID>
+91752877
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+hexanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+hexanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO3/c1-2-3-4-5-13(17)18-10-11-6-8-15-9-7-12(16)14(11)15/h6,12,14,16H,2-5,7-10H2,1H3/t12-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QOICZOKWVHLXDD-PUODRLBUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+253.167794
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+253.33732
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCCCC(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+253.167794
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 55 9 3
+
+$$$$ +91753270
+ CDK 0422161907
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 1.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -1.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -1.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5500 -1.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 4.0274 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 3.0556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 2.5556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2590 3.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 4.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -0.6515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7748 2.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 0.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6310 -0.6515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -0.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8707 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8262 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0620 -2.8769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0215 -3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3383 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2572 -4.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 3.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 2.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 2.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 3.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 4.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 4.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 2.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 3.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 1.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 0.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 0.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 1.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -1.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -1.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -0.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 1.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 1.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 -1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0193 -2.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4726 -1.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -1.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4671 -2.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6402 -3.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0902 -2.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9104 -3.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8896 -3.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7661 -4.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6547 -4.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4034 -4.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8598 -3.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 16 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M END
+> <cdk:Title>
+91753270
+
+> <PUBCHEM_COMPOUND_CID>
+91753270
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+735
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO7/c1-6-12(2)17(23)29-21(5)13(3)18(24)28-15-8-10-22-9-7-14(16(15)22)11-27-19(25)20(21,4)26/h7,12-13,15-16,26H,6,8-11H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BGODDTSFBHJRGK-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+409.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.47334
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 11 315 21 317 23 326 28 318 4 39 13 3
+
+$$$$ +91753274
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 4.6310 -2.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 0.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.7879 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.8910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4970 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.8910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6559 1.8161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.3161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 2.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 -1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8955 -2.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8955 -1.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 2.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 -0.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.5213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.4238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0166 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4530 1.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 10 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 11 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 14 1 6 0 0 0
+ 9 16 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 18 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 30 1 6 0 0 0
+ 14 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91753274
+
+> <PUBCHEM_COMPOUND_CID>
+91753274
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+646
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-10(2)13-15(20)25-12-5-7-19-6-4-11(14(12)19)8-23-16(21)17(3,22)18(13)9-24-18/h4,10,12-14,22H,5-9H2,1-3H3/t12-,13-,14?,17+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RTWHYIZIQSNTMZ-QWTKZJBTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@@]14CO4)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 512 18 313 30 611 3 59 14 6
+
+$$$$ +91753673
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1331 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 6 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+M END
+> <cdk:Title>
+91753673
+
+> <PUBCHEM_COMPOUND_CID>
+91753673
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+570
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1S,8S)-7-[(3-methyl-1-oxobut-2-enoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO4/c1-5-13(4)18(21)23-15-7-9-19-8-6-14(17(15)19)11-22-16(20)10-12(2)3/h5-6,10,15,17H,7-9,11H2,1-4H3/b13-5-/t15-,17-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GICCIYIZUXFQFB-DPMDNFMXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.5
+
+> <PUBCHEM_EXACT_MASS>
+319.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.3954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C=C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 56 24 6
+
+$$$$ +92167309
+ CDK 0422161907
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.2788 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.7212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3760 -0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 1.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 -1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 -2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 1.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 -1.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 -0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 1.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 -0.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 -1.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 -1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 -1.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 2.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 2.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8328 -1.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7589 -3.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8328 -3.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 28 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 15 1 6 0 0 0
+ 5 8 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+92167309
+
+> <PUBCHEM_COMPOUND_CID>
+92167309
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+275
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYAAAMAAgCAAiBCAACAAAAgAAAICAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8S)-4-allyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8S)-4-allyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C11H18NO2/c1-2-5-12-6-3-9(8-13)11(12)10(14)4-7-12/h2-3,10-11,13-14H,1,4-8H2/q+1/t10-,11+,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ORWKIASDMCTNFC-UBNQGINQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.6
+
+> <PUBCHEM_EXACT_MASS>
+196.133754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C11H18NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+196.26612
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C=CC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C=CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+196.133754
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 63 10 34 15 6
+
+$$$$ +92170778
+ CDK 0422161907
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 7.7907 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0476 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 -2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 -1.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7369 -0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 -2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 1.4898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4732 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7301 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 -0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 -0.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 -3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 -2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 -1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 -2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 -3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 -1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 2.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 35 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 47 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 23 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 24 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92170778
+
+> <PUBCHEM_COMPOUND_CID>
+92170778
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+493
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QSTHEUSPIBEICI-XOONIPECSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.5
+
+> <PUBCHEM_EXACT_MASS>
+329.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+329.38868
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+94.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+329.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 519 5 58 24 6
+
+$$$$ +92240481
+ CDK 0422161907
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 -0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 -1.1779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.1444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1015 2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8718 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 -1.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 -3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 -1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 -0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 33 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 45 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 22 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <cdk:Title>
+92240481
+
+> <PUBCHEM_COMPOUND_CID>
+92240481
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+436
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFVVQRJOGUKCEG-PBOSXPJTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@@H](CC2)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 615 3 617 4 57 22 6
+
+$$$$ +92245581
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 -0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.4898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1015 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3584 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 -0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 -3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 -1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 34 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 47 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92245581
+
+> <PUBCHEM_COMPOUND_CID>
+92245581
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNAWGBOKUFFVMB-YVQVJGCRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 519 5 58 23 6
+
+$$$$ +92245583
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 -0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 -1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1015 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3584 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 -0.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 -3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 -1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 34 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 16 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92245583
+
+> <PUBCHEM_COMPOUND_CID>
+92245583
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNAWGBOKUFFVMB-CTIKTNRJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 619 5 68 23 6
+
+$$$$ +92245889
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 6 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+92245889
+
+> <PUBCHEM_COMPOUND_CID>
+92245889
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-NAOKIEPVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 618 23 68 2 317 4 619 5 69 25 6
+
+$$$$ +92245890
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 1 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+92245890
+
+> <PUBCHEM_COMPOUND_CID>
+92245890
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15-,16+,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-DZIFAQNXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 618 23 58 2 317 4 619 5 69 25 6
+
+$$$$ +92245891
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 6 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+92245891
+
+> <PUBCHEM_COMPOUND_CID>
+92245891
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12-,15+,16-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-DUIPJSIOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 518 23 68 2 317 4 619 5 69 25 6
+
+$$$$ +92245892
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 1 0 0 0
+ 18 36 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+92245892
+
+> <PUBCHEM_COMPOUND_CID>
+92245892
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+620
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12+,15-,16+,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LHVAZUAALQTANZ-UVRYVHFHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.3
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 518 23 58 2 317 4 619 5 69 25 6
+
+$$$$ +92254804
+ CDK 0422161907
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.3368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 1.9510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6473 0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -1.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -3.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 -2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 1.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 2.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4189 2.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 2.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 -0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0901 0.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 1.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6171 4.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7416 4.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6942 3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 0.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 52 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 21 1 0 0 0 0
+ 6 53 1 0 0 0 0
+ 22 7 1 1 0 0 0
+ 7 29 1 0 0 0 0
+ 8 20 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 31 1 6 0 0 0
+ 11 13 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+92254804
+
+> <PUBCHEM_COMPOUND_CID>
+92254804
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+745
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17-,21+,22?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AABILZKQMVKFHP-HCUGMSESSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+427.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.48862
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+120
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 31 69 2 319 4 622 7 5
+
+$$$$ +92258314
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6588 3.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7832 3.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7358 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 49 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 50 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 25 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 6 0 0 0
+ 17 39 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92258314
+
+> <PUBCHEM_COMPOUND_CID>
+92258314
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12-,13-,16+,17-,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-VMHBHNRLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 618 3 620 4 67 14 38 25 69 26 6
+
+$$$$ +92258315
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6588 3.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7832 3.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7358 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 49 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 50 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 25 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 39 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92258315
+
+> <PUBCHEM_COMPOUND_CID>
+92258315
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12+,13+,16-,17+,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-NQGXOVPKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 518 3 620 4 67 14 38 25 69 26 6
+
+$$$$ +92258316
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6588 3.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7832 3.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7358 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 49 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 50 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 25 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 6 0 0 0
+ 17 39 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92258316
+
+> <PUBCHEM_COMPOUND_CID>
+92258316
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12+,13-,16+,17-,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-PLIVUGFUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 618 3 620 4 67 14 38 25 69 26 5
+
+$$$$ +92258317
+ CDK 0422161907
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.6671 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.6953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.1953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.0118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6588 3.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7832 3.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7358 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 49 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 50 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 25 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 39 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92258317
+
+> <PUBCHEM_COMPOUND_CID>
+92258317
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12-,13+,16-,17+,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASLANYWDKQVZPR-UUDONXOHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+340.176013
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H26NO6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+340.39144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+340.176013
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 518 3 620 4 67 14 38 25 69 26 5
+
+$$$$ +92258329
+ CDK 0422161907
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 5.6867 1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.7788 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 0.2212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3760 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 0.5259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2958 -2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4309 1.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 -1.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 -1.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 -1.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 0.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 -1.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2178 -2.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 1.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 2.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9858 -2.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8328 -2.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6058 -1.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 1.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 30 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 14 1 6 0 0 0
+ 5 8 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <cdk:Title>
+92258329
+
+> <PUBCHEM_COMPOUND_CID>
+92258329
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+239
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,8S)-4-ethyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H18NO2/c1-2-11-5-3-8(7-12)10(11)9(13)4-6-11/h3,9-10,12-13H,2,4-7H2,1H3/q+1/t9-,10+,11?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TYQRLCPSZPMNGS-JKIOLJMWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+184.133754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H18NO2+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+184.25542
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC[N+]12CCC(C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+40.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+184.133754
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 63 9 34 14 6
+
+$$$$ +94908779
+ CDK 0422161907
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 3.2071 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8320 0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6735 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1213 -0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3716 -1.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9072 3.1869 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9142 -2.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8801 -2.0652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.2071 -1.6169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6980 2.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8320 1.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8169 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4116 2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8959 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4659 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9238 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2412 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3801 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4574 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1190 -3.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7907 -3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7687 -1.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2730 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0958 2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6021 0.9183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3632 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8569 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9004 2.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4855 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7672 3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3044 -3.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9508 -3.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5432 -3.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0807 -1.2768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6423 -2.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4016 -2.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9077 2.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9893 0.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9587 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2463 -2.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8348 -1.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6946 0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 9 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 10 3 1 1 0 0 0
+ 3 46 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 18 1 0 0 0 0
+ 11 20 1 6 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 29 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 6 0 0 0
+ 14 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 22 2 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 25 2 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+94908779
+
+> <PUBCHEM_COMPOUND_CID>
+94908779
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+687
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIIPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13-,14-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WRPOYLQBTYIKSB-TUXNIGETSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]14CO4)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 611 20 612 29 513 30 610 3 5
+
+$$$$ +100854393
+ CDK 0422161907
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2533 -0.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8114 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0229 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3989 0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6133 0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2239 -0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7239 -0.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 16 4 1 6 0 0 0
+ 4 46 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 6 0 0 0
+ 18 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+100854393
+
+> <PUBCHEM_COMPOUND_CID>
+100854393
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO6/c1-9-13(18)22-8-10-4-6-17-7-5-11(12(10)17)23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WOPYGCANEAIOEM-IKNRFXQBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+325.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.35692
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 23 615 3 516 4 68 24 69 25 6
+
+$$$$ +100925967
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8884 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.6539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4061 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.1428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1473 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8544 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5616 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 3.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 4.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3291 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7879 -0.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3894 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9868 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7462 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1232 -3.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -3.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -3.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 26 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 23 1 1 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 6 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+100925967
+
+> <PUBCHEM_COMPOUND_CID>
+100925967
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14+,16-,17-,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JXBORMBEFXOVIC-YCSGKXEJSA-N
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 23 517 21 619 3 58 28 59 29 5
+
+$$$$ +100979629
+ CDK 0422161907
+
+ 70 72 0 0 0 0 0 0 0 0999 V2000
+ 6.3720 -2.4622 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -1.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 0.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2527 -0.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 3.6103 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 2.1438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0181 3.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 2.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -0.7892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4949 3.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.3003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.0791 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 3.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -0.7892 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0791 -1.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7862 -3.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3720 -3.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7862 -2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 3.4727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 4.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 4.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 4.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 4.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 3.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1757 -1.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 1.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 0.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -1.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5175 -2.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5175 -1.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6407 -1.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2265 -2.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2265 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1033 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 1.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.6996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2246 -2.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2246 -2.0238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3478 -2.0238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9336 -3.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9336 -4.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8104 -4.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3478 -4.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2246 -4.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2246 -3.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -1.7892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -1.7892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 13 2 1 6 0 0 0
+ 3 9 1 0 0 0 0
+ 3 29 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 29 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 32 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 33 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 17 2 0 0 0 0
+ 12 19 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 24 1 1 0 0 0
+ 15 40 1 0 0 0 0
+ 16 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 25 29 1 0 0 0 0
+ 25 31 2 0 0 0 0
+ 26 63 1 0 0 0 0
+ 26 64 1 0 0 0 0
+ 26 65 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 27 61 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 30 66 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 30 68 1 0 0 0 0
+ 31 69 1 0 0 0 0
+ 31 70 1 0 0 0 0
+M END
+> <cdk:Title>
+100979629
+
+> <PUBCHEM_COMPOUND_CID>
+100979629
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+798
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H39NO5Si/c1-15-16(2)21(26)29-19-11-13-25-12-10-18(20(19)25)14-28-22(27)24(7,17(15)3)30-31(8,9)23(4,5)6/h10,15,17,19-20H,2,11-14H2,1,3-9H3/t15?,17-,19-,20-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XZYUQXCIQDLFLH-XZKZYBASSA-N
+
+> <PUBCHEM_EXACT_MASS>
+449.25975
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H39NO5Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+449.65566
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O[Si](C)(C)C(C)(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O[Si](C)(C)C(C)(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+449.25975
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 24 518 30 313 2 68 32 59 33 5
+
+$$$$ +100979630
+ CDK 0422161907
+
+112113 0 0 0 0 0 0 0 0999 V2000
+ 3.4863 -0.0066 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4922 -0.8453 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0631 3.8232 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6860 -1.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1554 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1815 -1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5983 2.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0388 -2.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2925 1.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9461 -4.2573 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.9461 -3.2573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.9951 -2.9483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4073 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9951 -4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8923 -2.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8923 -4.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4759 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2030 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1336 0.5286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1117 0.3207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7431 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4207 -0.6304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 12.8028 0.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3989 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7079 -1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9257 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7808 1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8172 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2294 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3415 1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0740 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4123 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4427 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5416 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7516 -1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1135 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7534 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8523 0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8062 3.1540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0680 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7573 3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3200 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7322 4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3940 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9472 -2.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4335 -2.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9465 -3.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9465 -4.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4581 -4.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2472 -5.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6413 -5.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4297 -4.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0959 -3.7573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1824 -1.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5892 -1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9201 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6123 -1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3192 -0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7968 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5321 -0.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2416 0.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1957 1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3201 1.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8146 -1.1365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6902 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6443 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3564 -0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4023 -1.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2779 -1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6133 0.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6592 -0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8730 0.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8271 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9515 1.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5348 -0.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.7465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2501 -1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0320 -1.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6353 -0.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7343 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9523 -0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3490 -1.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2908 -0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3367 -1.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 -1.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0449 1.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7028 0.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3061 1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5242 1.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5607 -0.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.3427 -0.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9460 0.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2630 0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6597 -0.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2166 2.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6745 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8764 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9489 2.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3470 3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5657 4.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7348 4.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9332 3.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9791 2.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8547 2.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 4.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9051 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1930 4.1515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1471 5.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2715 4.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 2 34 1 0 0 0 0
+ 2 35 1 0 0 0 0
+ 3 40 1 0 0 0 0
+ 3 43 1 0 0 0 0
+ 3 44 1 0 0 0 0
+ 3 45 1 0 0 0 0
+ 12 4 1 1 0 0 0
+ 4 25 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 6 18 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 7 40 1 0 0 0 0
+ 8 25 2 0 0 0 0
+ 9 30 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 46 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 47 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 48 1 0 0 0 0
+ 13 49 1 0 0 0 0
+ 14 50 1 0 0 0 0
+ 14 51 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 52 1 0 0 0 0
+ 16 53 1 0 0 0 0
+ 17 54 1 0 0 0 0
+ 18 55 1 0 0 0 0
+ 18 56 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 30 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 27 1 6 0 0 0
+ 20 57 1 0 0 0 0
+ 21 31 1 0 0 0 0
+ 21 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 22 58 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 41 2 0 0 0 0
+ 26 59 1 0 0 0 0
+ 26 60 1 0 0 0 0
+ 26 61 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 27 63 1 0 0 0 0
+ 27 64 1 0 0 0 0
+ 28 68 1 0 0 0 0
+ 28 69 1 0 0 0 0
+ 28 70 1 0 0 0 0
+ 29 65 1 0 0 0 0
+ 29 66 1 0 0 0 0
+ 29 67 1 0 0 0 0
+ 31 77 1 0 0 0 0
+ 31 78 1 0 0 0 0
+ 31 79 1 0 0 0 0
+ 32 71 1 0 0 0 0
+ 32 72 1 0 0 0 0
+ 32 76 1 0 0 0 0
+ 33 73 1 0 0 0 0
+ 33 74 1 0 0 0 0
+ 33 75 1 0 0 0 0
+ 34 80 1 0 0 0 0
+ 34 81 1 0 0 0 0
+ 34 82 1 0 0 0 0
+ 35 83 1 0 0 0 0
+ 35 84 1 0 0 0 0
+ 35 85 1 0 0 0 0
+ 36 86 1 0 0 0 0
+ 36 87 1 0 0 0 0
+ 36 88 1 0 0 0 0
+ 37 90 1 0 0 0 0
+ 37 91 1 0 0 0 0
+ 37 92 1 0 0 0 0
+ 38 93 1 0 0 0 0
+ 38 94 1 0 0 0 0
+ 38 95 1 0 0 0 0
+ 39 89 1 0 0 0 0
+ 39 96 1 0 0 0 0
+ 39 97 1 0 0 0 0
+ 40 42 1 0 0 0 0
+ 40 98 1 0 0 0 0
+ 41 99 1 0 0 0 0
+ 41100 1 0 0 0 0
+ 42101 1 0 0 0 0
+ 42102 1 0 0 0 0
+ 42103 1 0 0 0 0
+ 43104 1 0 0 0 0
+ 43108 1 0 0 0 0
+ 43109 1 0 0 0 0
+ 44110 1 0 0 0 0
+ 44111 1 0 0 0 0
+ 44112 1 0 0 0 0
+ 45105 1 0 0 0 0
+ 45106 1 0 0 0 0
+ 45107 1 0 0 0 0
+M END
+> <cdk:Title>
+100979630
+
+> <PUBCHEM_COMPOUND_CID>
+100979630
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+1130
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+17
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB+OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+6-O-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C35H67NO6Si3/c1-24(26(3)35(11,42-45(17,18)34(8,9)10)32(38)40-27(4)43(12,13)14)25(2)31(37)41-29-20-22-36-21-19-28(30(29)36)23-39-44(15,16)33(5,6)7/h19,24,26-27,29-30H,2,20-23H2,1,3-18H3/t24?,26-,27?,29-,30-,35-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCKBYDJQPQLSJK-AQZGXTJLSA-N
+
+> <PUBCHEM_EXACT_MASS>
+681.427618
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C35H67NO6Si3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+682.16608
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)C(C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+681.427618
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+45
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 46 620 27 622 36 312 4 540 42 319 5 5
+
+$$$$ +100979631
+ CDK 0422161907
+
+ 91 92 0 0 0 0 0 0 0 0999 V2000
+ 3.4863 -0.0066 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0631 3.8232 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1554 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6860 -1.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5983 2.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1815 -1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2925 1.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0388 -2.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9461 -4.2573 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.9461 -3.2573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.9951 -2.9483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4073 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9951 -4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8923 -2.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8923 -4.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1336 0.5286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1117 0.3207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7431 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4759 -3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4207 -0.6304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 11.2030 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9257 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8172 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2294 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3989 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7808 1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3415 1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0740 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4123 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7079 -1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7516 -1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8062 3.1540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0680 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7573 3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3200 4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7322 4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3940 3.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9472 -2.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4335 -2.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9465 -3.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9465 -4.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4581 -4.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2472 -5.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6413 -5.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4297 -4.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9201 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0959 -3.7573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6123 -1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1824 -1.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5892 -1.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3192 -0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7968 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5321 -0.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8146 -1.1365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6902 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6443 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3564 -0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4023 -1.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2779 -1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2416 0.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1957 1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3201 1.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8730 0.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8271 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9515 1.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6133 0.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6592 -0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5348 -0.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.7465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2908 -0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3367 -1.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 -1.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2166 2.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6745 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8764 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3741 -1.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9489 2.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3470 3.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5657 4.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7348 4.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1930 4.1515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1471 5.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2715 4.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9332 3.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9791 2.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8547 2.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 4.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9051 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 33 1 0 0 0 0
+ 2 36 1 0 0 0 0
+ 2 37 1 0 0 0 0
+ 2 38 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 11 4 1 1 0 0 0
+ 4 31 1 0 0 0 0
+ 5 27 1 0 0 0 0
+ 5 33 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 6 79 1 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 31 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 39 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 40 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 41 1 0 0 0 0
+ 12 42 1 0 0 0 0
+ 13 43 1 0 0 0 0
+ 13 44 1 0 0 0 0
+ 14 19 2 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 45 1 0 0 0 0
+ 15 46 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 27 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 26 1 6 0 0 0
+ 17 47 1 0 0 0 0
+ 18 28 1 0 0 0 0
+ 18 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 23 58 1 0 0 0 0
+ 23 59 1 0 0 0 0
+ 23 60 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 34 2 0 0 0 0
+ 26 61 1 0 0 0 0
+ 26 62 1 0 0 0 0
+ 26 63 1 0 0 0 0
+ 28 70 1 0 0 0 0
+ 28 71 1 0 0 0 0
+ 28 72 1 0 0 0 0
+ 29 67 1 0 0 0 0
+ 29 68 1 0 0 0 0
+ 29 69 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 30 65 1 0 0 0 0
+ 30 66 1 0 0 0 0
+ 32 73 1 0 0 0 0
+ 32 74 1 0 0 0 0
+ 32 75 1 0 0 0 0
+ 33 35 1 0 0 0 0
+ 33 76 1 0 0 0 0
+ 34 77 1 0 0 0 0
+ 34 78 1 0 0 0 0
+ 35 80 1 0 0 0 0
+ 35 81 1 0 0 0 0
+ 35 82 1 0 0 0 0
+ 36 83 1 0 0 0 0
+ 36 90 1 0 0 0 0
+ 36 91 1 0 0 0 0
+ 37 84 1 0 0 0 0
+ 37 85 1 0 0 0 0
+ 37 86 1 0 0 0 0
+ 38 87 1 0 0 0 0
+ 38 88 1 0 0 0 0
+ 38 89 1 0 0 0 0
+M END
+> <cdk:Title>
+100979631
+
+> <PUBCHEM_COMPOUND_CID>
+100979631
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+934
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+14
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAACEAADXzhoAZCCAMABgGIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACaMIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+6-O-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C29H53NO6Si2/c1-19(20(2)26(32)35-24-15-17-30-16-14-23(18-31)25(24)30)21(3)29(8,36-38(12,13)28(5,6)7)27(33)34-22(4)37(9,10)11/h14,19,21-22,24-25,31H,2,15-18H2,1,3-13H3/t19?,21-,22?,24-,25-,29-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FCQBPUSBTMVUJU-AFCXMLRJSA-N
+
+> <PUBCHEM_EXACT_MASS>
+567.341141
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C29H53NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+567.90522
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)C(C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+567.341141
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+38
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 39 617 26 620 32 316 3 533 35 311 4 5
+
+$$$$ +101134822
+ CDK 0422161907
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1666 -0.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6909 -2.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.8444 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.0663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9692 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.5551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1326 -0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6947 -2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 1.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5710 -0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5710 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6942 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0959 -2.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7488 -3.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2460 -2.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -3.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4860 -2.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6050 0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -2.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9530 -3.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 54 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 55 1 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 25 1 0 0 0 0
+ 6 56 1 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 28 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 17 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+M END
+> <cdk:Title>
+101134822
+
+> <PUBCHEM_COMPOUND_CID>
+101134822
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+648
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO7/c1-11(2)13-8-18(3,24)19(25,10-21)17(23)26-9-12-4-6-20-7-5-14(15(12)20)27-16(13)22/h4,11,13-15,21,24-25H,5-10H2,1-3H3/t13?,14-,15-,18+,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OPURZRBFIDTRFV-ASZVBONFSA-N
+
+> <PUBCHEM_EXACT_MASS>
+383.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+383.43606
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C1C[C@]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+383.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 29 515 21 316 3 619 4 69 28 5
+
+$$$$ +101244775
+ CDK 0422161907
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 8.6759 -0.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 1.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.3555 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.3555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -1.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -2.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.2715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.4794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6857 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7346 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 -0.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 -3.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 -2.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -2.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -3.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 -1.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7720 -0.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3053 0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5431 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1450 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9262 -0.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6408 2.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 32 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 42 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 43 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 21 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+101244775
+
+> <PUBCHEM_COMPOUND_CID>
+101244775
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+410
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-ethyl-2,3-dihydroxybutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-ethyl-2,3-dihydroxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO5/c1-3-14(19,9(2)16)13(18)20-8-10-4-6-15-7-5-11(17)12(10)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3/t9-,11+,12+,14-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SFDWOSPMFCRWKT-RSXIPKFTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+285.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+285.33612
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+285.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 615 3 517 4 67 21 5
+
+$$$$ +101244776
+ CDK 0422161907
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 4.7659 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2614 0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5277 0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1186 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0260 -2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0260 -1.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0749 -1.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4872 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0749 -2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5558 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2829 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.9897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7878 0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.9408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4298 1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8389 2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6377 2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0271 -0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5133 -0.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 -1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 -2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5380 -3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3271 -3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7212 -3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5096 -3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1758 -1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2623 0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6691 -0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7549 1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5161 0.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0494 1.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4540 0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2996 2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3781 3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7666 2.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0313 2.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0670 1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 35 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 42 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 43 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 21 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+101244776
+
+> <PUBCHEM_COMPOUND_CID>
+101244776
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+410
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-dihydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-ethyl-2,3-dihydroxybutanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-ethyl-2,3-dihydroxy-butyric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO5/c1-3-14(19,9(2)17)13(18)20-11-5-7-15-6-4-10(8-16)12(11)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3/t9?,11-,12-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ARYIGAYDINHMHJ-PVLDGBANSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+285.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+285.33612
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+285.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 515 3 317 5 37 21 6
+
+$$$$ +101286187
+ CDK 0422161907
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 4.4298 0.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6867 1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 1.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.0288 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4298 -0.0288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3760 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3760 0.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4788 -1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1250 -1.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9134 -1.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 -1.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7309 -1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4205 -0.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8098 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4298 -2.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0498 -2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -0.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9668 1.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5 1 1 1 0 0 0
+ 1 25 1 0 0 0 0
+ 7 2 1 6 0 0 0
+ 2 28 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 29 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 11 1 1 0 0 0
+ 5 7 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+M CHG 1 4 1
+M END
+> <cdk:Title>
+101286187
+
+> <PUBCHEM_COMPOUND_CID>
+101286187
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+266
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADBzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgDFAIAgQAEUAAHwACZEAPwQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4R,8S)-4-methyl-7-methylol-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H16NO3/c1-10-4-2-7(6-11)9(10,13)8(12)3-5-10/h2,8,11-13H,3-6H2,1H3/q+1/t8-,9+,10+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MHCDHCVYFDHGEB-UTLUCORTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.5
+
+> <PUBCHEM_EXACT_MASS>
+186.113018
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H16NO3+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+186.22824
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[N+]12CCC(C1(C(=CC2)CO)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[N@+]12CC[C@H]([C@]1(C(=CC2)CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+60.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+186.113018
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 1 57 2 64 11 5
+
+$$$$ +101288094
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 2.0000 3.4253 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 4.1955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 2.2392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6219 -1.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1268 -1.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 0.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 2.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3650 -3.8865 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.3650 -2.8865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.3112 -2.5818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.3112 -4.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8949 -3.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4140 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4140 -4.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8262 -3.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1050 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8178 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 3.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3661 -2.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9237 -2.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0602 -4.7581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8486 -4.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3557 -3.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3557 -2.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8770 -4.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6662 -4.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2062 -3.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7189 -1.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1266 -1.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2286 -1.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2257 -0.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8180 -0.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 1.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9385 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5308 0.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5703 3.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9779 3.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 11 4 1 6 0 0 0
+ 4 36 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 22 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 25 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+101288094
+
+> <PUBCHEM_COMPOUND_CID>
+101288094
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+506
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAGAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADD7hgIYACAMABgCIAiDSCACAAAAgAAAACAEIAQgCFBIAoQAGUAAGwACYIAPYZggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] O5-(2,2,2-trichloroethyl) pentanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+pentanedioic acid O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] ester O5-(2,2,2-trichloroethyl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+1-O-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] 5-O-(2,2,2-trichloroethyl) pentanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O1-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] O5-[2,2,2-tris(chloranyl)ethyl] pentanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+glutaric acid O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] ester O5-(2,2,2-trichloroethyl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H20Cl3NO5/c16-15(17,18)9-24-13(22)3-1-2-12(21)23-8-10-4-6-19-7-5-11(20)14(10)19/h4,11,14,20H,1-3,5-9H2/t11-,14-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SDBSSYWTRZQQHC-BXUZGUMPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+399.040706
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H20Cl3NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+400.682
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC=C(C2C1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.040706
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 25 511 4 6
+
+$$$$ +101289784
+ CDK 0422161907
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6751 -2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.3390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.8502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.5940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.0828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8091 -2.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8091 -3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 3.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 4.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.8421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 4.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 0.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4800 -1.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1891 -3.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8091 -4.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4291 -3.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 19 3 1 6 0 0 0
+ 3 25 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 27 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 28 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+101289784
+
+> <PUBCHEM_COMPOUND_CID>
+101289784
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+667
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+POAACKCBTJLFMK-GFXIYLJVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+363.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+363.4049
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@H](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+363.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 519 3 68 27 59 28 5
+
+$$$$ +101339003
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4218 1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 -1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 0.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4433 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6495 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5692 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 -3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 -3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 -3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 -3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 -2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7971 1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0429 0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3433 1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9466 2.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1646 2.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7774 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2562 0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1586 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7619 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9799 3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2096 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8359 0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1802 2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 2.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 1.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 2.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 2.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 52 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M END
+> <cdk:Title>
+101339003
+
+> <PUBCHEM_COMPOUND_CID>
+101339003
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+/t13-,15+,16+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HRSGCYGUWHGOPY-GGSJTBIRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 517 3 520 5 59 29 6
+
+$$$$ +101339004
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 -1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3685 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6691 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 1.6922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3601 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 -0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 -0.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 -2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 -2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7642 2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 1.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 1.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3278 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 21 7 1 1 0 0 0
+ 7 52 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 26 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+101339004
+
+> <PUBCHEM_COMPOUND_CID>
+101339004
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LQRKAEIDKZNCJO-RASWQUIPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 317 4 521 7 59 26 6
+
+$$$$ +101339005
+ CDK 0422161907
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -3.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3889 1.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 1.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -2.2736 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 -1.2736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.9646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3685 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 1.3446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.6691 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 2.3231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7211 2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6166 0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5364 3.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 -0.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 -0.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 -3.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 -1.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 -2.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 -3.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 -2.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 -1.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7642 1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0100 0.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7445 -0.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2233 0.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3104 2.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9137 3.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1318 2.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 0.9538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1257 3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7290 3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9470 3.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1767 -0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8030 1.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1473 3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 5 52 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 53 1 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 9 1
+M END
+> <cdk:Title>
+101339005
+
+> <PUBCHEM_COMPOUND_CID>
+101339005
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+618
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid (7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-hydroxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid (7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO8/c1-10(19)17(23,16(3,4)22)15(21)25-9-12-5-7-18(24)8-6-13(14(12)18)26-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MBTJXYPTQFVSFW-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+373.173667
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+373.39818
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+131
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+373.173667
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 310 15 39 2 318 4 322 7 3
+
+$$$$ +101339006
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 1.6922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6473 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 1.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 2.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 2.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 2.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 51 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 21 7 1 6 0 0 0
+ 7 56 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 27 2 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+101339006
+
+> <PUBCHEM_COMPOUND_CID>
+101339006
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+686
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16-,17-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MTHHNSCIBYQVSB-HCZJXQIGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 318 4 521 7 69 29 6
+
+$$$$ +101360987
+ CDK 0422161907
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 0.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -3.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4768 0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 1.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 2.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -2.0838 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2414 -1.0838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2904 -0.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2904 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7026 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 -2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7713 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4983 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 1.3352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0032 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7431 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 2.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0000 1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0543 3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2425 -0.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6780 -0.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7534 -2.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5426 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 -1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 -1.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9366 -2.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7250 -2.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3913 -1.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 0.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8845 0.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2039 0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1936 2.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6694 0.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9288 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 -0.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 2.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 -0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 2.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5151 2.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4692 3.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5936 3.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 3.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 36 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 43 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 19 6 1 1 0 0 0
+ 6 47 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+101360987
+
+> <PUBCHEM_COMPOUND_CID>
+101360987
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+479
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)18)14(19)22-12-5-7-16(21)6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UHODSRWJVIQCLF-FVZLBROTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1
+
+> <PUBCHEM_EXACT_MASS>
+315.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+315.3621
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OC1CC[N+]2(C1C(=CC2)CO)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+315.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 57 2 316 4 519 6 58 23 6
+
+$$$$ +101526911
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6501 -1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -3.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 3.2567 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 2.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5551 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.1428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6842 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3914 -2.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0985 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 3.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 4.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0853 -1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5237 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2831 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6601 -3.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5369 -3.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5369 -3.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 25 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 22 1 1 0 0 0
+ 16 39 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+101526911
+
+> <PUBCHEM_COMPOUND_CID>
+101526911
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+711
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,12,16-17H,7-11H2,1-4H3/b14-5+/t12-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IVYWMLHULLVCRQ-PSEOFJHOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+377.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+377.43148
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+377.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 22 517 3 68 28 59 29 5
+
+$$$$ +101602684
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 5.9324 -0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5963 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4279 0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3581 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2851 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1925 -2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1925 -1.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2414 -1.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6536 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1387 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1387 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7223 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 0.9897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6942 0.6807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4494 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9543 0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3362 1.9408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9511 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4863 -0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0054 2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1936 -0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6291 -1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1929 -1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1929 -2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7045 -3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4936 -3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8877 -3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 -3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3423 -1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1046 0.4891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4288 0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8356 -0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9214 1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4396 1.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 1.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8798 -0.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3574 -0.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0927 -0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4661 2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4202 3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5446 3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7252 1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 1.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 0.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 0.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6205 0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1665 2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 44 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 49 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+M END
+> <cdk:Title>
+101602684
+
+> <PUBCHEM_COMPOUND_CID>
+101602684
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+452
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)19)15(20)22-13-6-8-17-7-5-12(9-18)14(13)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10?,11?,13-,14-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JBFPDABFNHGRIT-LBEFWTEXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 515 20 314 2 318 4 37 23 6
+
+$$$$ +101605596
+ CDK 0422161907
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
+ 6.7669 -0.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2624 0.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4308 1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1196 -0.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3453 2.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9052 1.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8407 2.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9994 -0.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0598 1.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0270 -2.4246 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0270 -1.4246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.0759 -1.1155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4882 -1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0759 -2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9732 -1.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9732 -2.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5568 -1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2839 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4798 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7888 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1707 1.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5287 0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5516 1.1937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.5730 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5551 2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8399 2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5301 1.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.7578 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5293 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1979 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7083 -0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0281 -0.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5144 -0.6771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0274 -1.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0274 -2.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5390 -3.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3281 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7222 -3.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5106 -3.0385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1768 -1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2633 0.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6701 -0.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6233 1.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2634 0.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4424 1.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0437 3.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1734 3.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0665 2.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3006 2.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2547 3.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3791 3.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5597 1.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1160 1.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1381 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6704 -0.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7364 0.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6120 0.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6594 1.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8068 2.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5157 -0.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2976 -0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9009 0.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4474 2.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0216 0.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3804 -0.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9784 -0.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 20 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 53 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 23 5 1 6 0 0 0
+ 5 60 1 0 0 0 0
+ 6 24 2 0 0 0 0
+ 27 7 1 6 0 0 0
+ 7 64 1 0 0 0 0
+ 8 29 1 0 0 0 0
+ 8 32 1 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 33 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+M END
+> <cdk:Title>
+101605596
+
+> <PUBCHEM_COMPOUND_CID>
+101605596
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+752
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O4-methyl (2S)-2-hydroxy-2-isopropyl-butanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-1-oxobutoxy]methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O4-methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+1-O-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxybutanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 4-O-methyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-bis(oxidanyl)butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O4-methyl (2S)-2-oxidanyl-2-propan-2-yl-butanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-isopropyl-succinic acid O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O4-methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H35NO9/c1-6-21(28,14(4)24)19(26)31-12-15-7-9-23-10-8-16(18(15)23)32-20(27)22(29,13(2)3)11-17(25)30-5/h7,13-14,16,18,24,28-29H,6,8-12H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IAEVLPFKOQLVMJ-QCNRXRGQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+457.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+457.5146
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(CC(=O)OC)(C(C)C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@](CC(=O)OC)(C(C)C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+457.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 33 619 3 523 5 627 7 6
+
+$$$$ +101609673
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 -1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4863 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 1.6922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3930 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0029 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 -0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 -2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7971 2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5007 3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7187 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1154 2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4169 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4644 3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5888 3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2603 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 1.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 2.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 2.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 2.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 51 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 21 7 1 6 0 0 0
+ 7 56 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 27 2 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+101609673
+
+> <PUBCHEM_COMPOUND_CID>
+101609673
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+686
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MTHHNSCIBYQVSB-RXMVFFGASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 318 4 521 7 69 29 6
+
+$$$$ +101609674
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 1.6922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6473 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2572 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 1.7475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6712 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7186 3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8431 3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5146 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 2.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 52 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 21 7 1 6 0 0 0
+ 7 53 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 26 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+101609674
+
+> <PUBCHEM_COMPOUND_CID>
+101609674
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+682
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-12(2)10-17(23)28-16-7-9-21(26)8-6-15(18(16)21)11-27-19(24)20(25,13(3)4)14(5)22/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16-,18-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MLQOGSMNSYRZHD-QYMFQLSCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)C)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 318 4 521 7 69 29 6
+
+$$$$ +101613210
+ CDK 0422161907
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 -3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6759 0.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 2.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 2.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -2.0100 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 -1.0100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -0.7052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 -2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 -1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 -1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.6170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.8249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6857 0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7346 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9777 -0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 -2.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 -2.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 -2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 -2.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 -1.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 0.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2826 0.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.9538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7720 0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3053 0.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5431 0.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1450 0.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9262 -0.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6408 3.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 33 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 16 4 1 1 0 0 0
+ 4 43 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 18 6 1 6 0 0 0
+ 6 44 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 22 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+101613210
+
+> <PUBCHEM_COMPOUND_CID>
+101613210
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+453
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-ethyl-2,3-dihydroxybutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3S)-2-ethyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-ethyl-2,3-dihydroxy-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H23NO6/c1-3-14(19,9(2)16)13(18)21-8-10-4-6-15(20)7-5-11(17)12(10)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3/t9-,11+,12+,14-,15?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BHPAZNYFNIYRGM-VQECKUQYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.4
+
+> <PUBCHEM_EXACT_MASS>
+301.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+301.33552
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]([C@H](C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+301.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 39 2 616 4 518 6 68 22 5
+
+$$$$ +101613211
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 4.3958 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2729 -2.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5207 2.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2868 0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -1.9808 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8898 -2.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8921 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 1.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6883 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -0.6761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1279 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0280 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6921 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1109 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7260 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7303 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3209 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7937 -1.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4399 0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -0.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 0.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2787 -3.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9092 -3.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6604 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8633 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 2.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7294 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5264 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3969 0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4664 -1.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6381 2.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6728 2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3729 3.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5490 3.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0745 2.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7462 1.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1196 2.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4160 -1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2629 -0.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0360 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7593 0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8825 0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8825 -0.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1314 -1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5698 -2.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3292 -2.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7252 0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 55 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 25 1 0 0 0 0
+ 6 29 1 0 0 0 0
+ 22 7 1 1 0 0 0
+ 7 65 1 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 33 1 6 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 6 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 29 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 25 30 1 6 0 0 0
+ 25 47 1 0 0 0 0
+ 26 31 1 0 0 0 0
+ 26 32 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+101613211
+
+> <PUBCHEM_COMPOUND_CID>
+101613211
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+824
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-12(2)21(27)10-17(24)31-14(5)22(28,13(3)4)20(26)30-11-15-6-8-23(29)9-7-16(18(15)23)32-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WMWVZIISIACSEJ-LIRAICMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)[O-])(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)[O-])(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 33 612 34 610 2 325 30 620 4 622 7 5
+
+$$$$ +101616166
+ CDK 0422161907
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
+ 4.3958 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2729 -2.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5207 2.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0280 -0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -1.9808 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8898 -2.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8921 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 1.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6883 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -0.6761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.9939 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -0.1761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6921 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1109 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5713 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7260 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5751 0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7937 -1.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4399 0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -0.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 0.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2787 -3.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9092 -3.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6604 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8633 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 2.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7294 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5264 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3969 0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6381 2.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0745 2.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7462 1.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6728 2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3729 3.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5490 3.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1196 2.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1702 0.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5173 0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4160 -1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2629 -0.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0360 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5896 -0.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6292 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9575 0.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5211 -0.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 53 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 25 1 0 0 0 0
+ 6 28 1 0 0 0 0
+ 23 7 1 1 0 0 0
+ 7 59 1 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 28 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 32 1 6 0 0 0
+ 12 14 1 0 0 0 0
+ 12 33 1 6 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 28 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 29 1 0 0 0 0
+ 25 30 1 1 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+101616166
+
+> <PUBCHEM_COMPOUND_CID>
+101616166
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+796
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-5-20(26)13(4)30-16(23)10-21(27,12(2)3)19(25)31-15-7-9-22(28)8-6-14(17(15)22)11-29-18(20)24/h6,12-13,15,17,26-27H,5,7-11H2,1-4H3/t13-,15+,17+,20-,21-,22?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YWRKYGHOZSSOIG-IFTGPLBLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(OC(=O)CC(C(=O)OC2CC[N+]3(C2C(=CC3)COC1=O)[O-])(C(C)C)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@@]1([C@@H](OC(=O)C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC1=O)[O-])(C(C)C)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 32 612 33 610 2 325 30 520 4 623 7 5
+
+$$$$ +101635998
+ CDK 0422161907
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 1.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 0.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1835 -2.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 3.6048 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.6330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 2.1330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.0741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1430 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3788 -3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 3.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 2.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 3.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 4.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 2.3005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 3.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 1.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 0.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 1.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0233 0.4025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 -0.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0941 -1.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7914 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -1.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -1.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -0.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7762 -3.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5249 -4.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9813 -3.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <cdk:Title>
+101635998
+
+> <PUBCHEM_COMPOUND_CID>
+101635998
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+571
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBYAoQAHEAAH4ACYIAPYZggKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H21NO6/c1-10(18)23-16(2)7-13(19)21-9-11-3-5-17-6-4-12(15(11)17)22-14(20)8-16/h3,12,15H,4-9H2,1-2H3/t12-,15-,16+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BNGPHQUXXYPQBM-WQVCFCJDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+323.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.34104
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)O[C@]1(CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+8
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 3 58 24 69 25 6
+
+$$$$ +101648301
+ CDK 0422161907
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
+ 2.9782 -0.5248 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0063 2.4529 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0086 1.9884 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4518 -0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5347 1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0301 1.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0946 1.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2164 -2.9928 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2164 -1.9928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.6838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6775 -2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1626 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7462 -2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4732 -0.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7409 0.6254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.9471 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7194 0.8316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.7624 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8977 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2028 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3873 0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8552 2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1573 1.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9871 2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2148 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8024 2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2175 -1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6530 -1.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 -2.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 -2.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7284 -3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5175 -3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9116 -3.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7000 -3.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3662 -2.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4527 -0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8594 -0.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0750 -0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3054 1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 -1.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 -2.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 0.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 0.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -0.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -0.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7888 -0.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7414 -1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7050 -1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4870 -0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0903 -0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6169 -1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9258 -0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8013 -0.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8487 0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1829 2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3816 3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0042 3.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1502 3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9514 2.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8297 2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6309 1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4849 1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5276 3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4091 3.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1150 1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5938 2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8593 2.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6081 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3427 0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8215 1.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6745 3.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1957 2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 28 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 31 1 0 0 0 0
+ 3 32 1 0 0 0 0
+ 3 33 1 0 0 0 0
+ 11 4 1 1 0 0 0
+ 5 17 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 18 6 1 1 0 0 0
+ 20 7 1 1 0 0 0
+ 8 21 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 34 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 27 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 22 55 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 58 1 0 0 0 0
+ 25 59 1 0 0 0 0
+ 25 60 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 61 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 27 63 1 0 0 0 0
+ 27 64 1 0 0 0 0
+ 28 67 1 0 0 0 0
+ 28 68 1 0 0 0 0
+ 28 69 1 0 0 0 0
+ 29 65 1 0 0 0 0
+ 29 66 1 0 0 0 0
+ 29 73 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+ 30 72 1 0 0 0 0
+ 31 75 1 0 0 0 0
+ 31 76 1 0 0 0 0
+ 31 77 1 0 0 0 0
+ 32 78 1 0 0 0 0
+ 32 79 1 0 0 0 0
+ 32 80 1 0 0 0 0
+ 33 74 1 0 0 0 0
+ 33 81 1 0 0 0 0
+ 33 82 1 0 0 0 0
+M END
+> <cdk:Title>
+101648301
+
+> <PUBCHEM_COMPOUND_CID>
+101648301
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+723
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H49NO5Si3/c1-18(2)24(30-33(10,11)12,19(3)28-31(4,5)6)23(26)27-17-20-13-15-25-16-14-21(22(20)25)29-32(7,8)9/h13,18-19,21-22H,14-17H2,1-12H3/t19-,21+,22+,24+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BNOZTCHGOQKVFR-IEEQIXEPSA-N
+
+> <PUBCHEM_EXACT_MASS>
+515.291853
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H49NO5Si3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+515.90606
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+57.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+515.291853
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 34 611 4 518 6 520 7 5
+
+$$$$ +101664189
+ CDK 0422161907
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 4.3958 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2729 -2.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5207 2.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0280 -0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -1.9808 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.6761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8898 -2.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8921 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 1.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3958 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6883 2.1431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1279 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -0.6761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6921 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1109 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9939 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5713 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1185 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7260 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5751 0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7937 -1.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4399 0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -0.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 0.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2787 -3.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9092 -3.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6604 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8633 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 2.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7294 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5264 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1302 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8526 1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6728 2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3729 3.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5490 3.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3969 0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1196 2.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1702 0.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5173 0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6264 3.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7629 3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6107 2.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4160 -1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2629 -0.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0360 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5896 -0.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6292 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9575 0.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5211 -0.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 53 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 27 1 0 0 0 0
+ 6 28 1 0 0 0 0
+ 23 7 1 1 0 0 0
+ 7 62 1 0 0 0 0
+ 8 25 2 0 0 0 0
+ 9 28 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 33 1 6 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 6 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 28 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 29 1 0 0 0 0
+ 24 30 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 31 1 6 0 0 0
+ 27 52 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+101664189
+
+> <PUBCHEM_COMPOUND_CID>
+101664189
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+813
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO9/c1-5-13(3)22(28)11-17(24)31-14(4)21(27,6-2)19(25)30-12-15-7-9-23(29)10-8-16(18(15)23)32-20(22)26/h7,13-14,16,18,27-28H,5-6,8-12H2,1-4H3/t13?,14-,16-,18-,21+,22+,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XHLFIUZOZKSPNL-NXZOITESSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+455.215532
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.49872
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C1(CC(=O)OC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CC)O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CC)O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.215532
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 33 612 34 610 2 321 26 327 31 619 4 623 7 5
+
+$$$$ +101674026
+ CDK 0422161907
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9305 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4259 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1767 1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0629 2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5733 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 -2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 -1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7441 -1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1563 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9520 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2197 0.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.1982 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2412 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1479 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5088 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4044 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3241 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3776 1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9618 0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6962 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 -1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2071 -3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9962 -3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 -3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 -3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8450 -2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9314 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3382 -0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5520 1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7618 0.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1695 1.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0982 1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7015 2.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9195 2.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7977 0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5323 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0111 0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9134 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5167 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7348 3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9644 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5908 0.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9841 1.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -0.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 -0.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5066 2.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7712 2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9351 2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 1 0 0 0
+ 1 20 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 53 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 54 1 0 0 0 0
+ 22 5 1 1 0 0 0
+ 5 61 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 62 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 30 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 22 27 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 24 28 1 0 0 0 0
+ 24 29 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+101674026
+
+> <PUBCHEM_COMPOUND_CID>
+101674026
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+673
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H33NO8/c1-12(22)20(27,19(4,5)26)17(24)28-11-13-6-8-21-9-7-14(16(13)21)29-15(23)10-18(2,3)25/h6,12,14,16,22,25-27H,7-11H2,1-5H3/t12-,14+,16+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MOXWDXAGEVGLLJ-WMHAJJRKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.4
+
+> <PUBCHEM_EXACT_MASS>
+415.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+415.47792
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+137
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+415.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 30 618 3 522 5 5
+
+$$$$ +101674027
+ CDK 0422161907
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
+ 5.4351 -1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9305 -0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4259 -0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1767 0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4845 2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 -1.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5733 0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 0.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9566 2.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 -3.4505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 -2.4505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7441 -2.1414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1563 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 -3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 -2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9520 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2197 0.1677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.1982 0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4569 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2412 -0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 1.1462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1479 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3391 1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4044 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0629 1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3776 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9618 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9560 2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4270 3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6962 -1.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 -2.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 -2.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 -3.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2071 -4.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9962 -4.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 -4.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 -4.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8450 -2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9314 -0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3382 -1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6273 1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7618 0.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1695 0.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7977 -0.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9529 1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4264 1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7253 1.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5323 -1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0111 -0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 2.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4736 1.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8703 0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9644 -1.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5908 0.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9841 1.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5066 1.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7712 1.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -1.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 -0.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9739 3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7190 4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8801 4.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 21 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 19 3 1 1 0 0 0
+ 3 56 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 57 1 0 0 0 0
+ 23 5 1 6 0 0 0
+ 5 31 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 64 1 0 0 0 0
+ 9 31 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 33 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 26 1 0 0 0 0
+ 20 27 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 29 1 0 0 0 0
+ 25 30 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 47 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+M END
+> <cdk:Title>
+101674027
+
+> <PUBCHEM_COMPOUND_CID>
+101674027
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+775
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H35NO9/c1-13(31-14(2)24)22(29,21(5,6)28)19(26)30-12-15-7-9-23-10-8-16(18(15)23)32-17(25)11-20(3,4)27/h7,13,16,18,27-29H,8-12H2,1-6H3/t13-,16+,18+,22+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RWSVCNGLTCIUJD-RONDGGJASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.8
+
+> <PUBCHEM_EXACT_MASS>
+457.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+457.5146
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+143
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+457.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 33 619 3 523 5 6
+
+$$$$ +101696510
+ CDK 0422161907
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 5.7441 -0.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 -3.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2395 0.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7349 0.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0968 -0.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4857 1.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8824 1.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3720 2.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 2.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 -2.2736 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0041 -1.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0531 -0.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0531 -2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4653 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9504 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5340 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2610 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7659 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5287 1.3446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.5502 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5072 1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3225 2.3231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4569 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8179 2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7134 0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6331 3.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8096 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0052 -0.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4915 -0.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5162 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3053 -3.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 -1.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 -2.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6993 -3.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4877 -2.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1540 -1.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2405 0.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6472 0.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8610 1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4072 2.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0105 3.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2285 2.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1067 0.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8413 -0.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3201 0.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2225 3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8258 3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0438 3.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2734 -0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8998 1.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2441 3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7837 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1914 2.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3489 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3948 0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2704 0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 53 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 54 1 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 55 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 9 61 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 31 1 6 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+101696510
+
+> <PUBCHEM_COMPOUND_CID>
+101696510
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+747
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbMQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO9/c1-12(10-22)9-16(24)30-15-6-8-21(28)7-5-14(17(15)21)11-29-18(25)20(27,13(2)23)19(3,4)26/h5,9,13,15,17,22-23,26-27H,6-8,10-11H2,1-4H3/b12-9+/t13?,15-,17-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XOEGNRMVSZGBEK-CVYGTLBISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.6
+
+> <PUBCHEM_EXACT_MASS>
+429.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+429.46144
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)CO)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)[O-])(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+152
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+429.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 511 31 610 2 320 4 623 8 3
+
+$$$$ +101705400
+ CDK 0422161907
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 8.8444 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7094 1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 0.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5875 -2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.5875 -1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.5337 -1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.5337 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1174 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0487 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3274 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0403 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7531 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4222 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5886 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1462 -1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2827 -3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0711 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5782 -2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5782 -1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0995 -3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8886 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4287 -2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9414 -0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3491 0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4511 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1608 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9188 0.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1467 2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8830 2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8371 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9615 3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 30 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 37 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 19 1 1 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <cdk:Title>
+101705400
+
+> <PUBCHEM_COMPOUND_CID>
+101705400
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+389
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAGUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO4/c1-2-9(7-15)13(17)18-8-10-3-5-14-6-4-11(16)12(10)14/h2-3,11-12,15-16H,4-8H2,1H3/b9-2-/t11-,12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OSEKQYAXMHZCIR-YHILQYHNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.8
+
+> <PUBCHEM_EXACT_MASS>
+253.131408
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+253.29426
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(CO)C(=O)OCC1=CCN2C1C(CC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/CO)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+253.131408
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 66 19 5
+
+$$$$ +101705715
+ CDK 0422161907
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 0.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 -1.3606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -1.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4014 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 -0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 -2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 -3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 -2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 1.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 2.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 49 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <cdk:Title>
+101705715
+
+> <PUBCHEM_COMPOUND_CID>
+101705715
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4+,13-5+/t15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOENJWUGVSLZDQ-OENGBDBQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+335.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+335.3948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+335.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 57 25 6
+
+$$$$ +101779180
+ CDK 0422161907
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.5981 0.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9412 2.7499 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7320 1.7781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5981 1.2781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3351 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9300 2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4456 1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8510 1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7071 -1.9290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7071 -1.9290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0731 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2071 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2071 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3244 -2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0736 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3070 2.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3750 0.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7005 1.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8716 2.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5196 3.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8012 3.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8910 1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9345 2.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0708 0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0781 -0.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4766 0.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3271 -1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0516 -2.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3814 -1.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6120 -0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -1.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6702 -3.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5171 -3.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7440 -2.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7516 -2.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0872 -3.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8972 -3.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9011 -0.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5814 0.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4292 0.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5657 0.8189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 21 1 6 0 0 0
+ 5 6 1 0 0 0 0
+ 5 22 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 23 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 17 1 1 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 18 1 6 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 19 2 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+M END
+> <cdk:Title>
+101779180
+
+> <PUBCHEM_COMPOUND_CID>
+101779180
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+415
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQYAgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO2/c1-4-14-11-20-16-6-8-18-7-5-15(17(16)18)10-19-9-12(2)13(14)3/h4-5,12-13,16-17H,6-11H2,1-3H3/b14-4+/t12-,13+,16-,17-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCFYGEUUFZVRQS-HYOUPIDZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+277.204179
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+277.40178
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1COC2CCN3C2C(=CC3)COCC(C1C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+277.204179
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 17 513 18 64 21 65 22 6
+
+$$$$ +101915797
+ CDK 0422161907
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0333 -0.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.9913 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.9913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.6822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6557 -2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 0.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6976 0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 1.6055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7406 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 -0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3439 0.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3224 0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -1.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -1.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -3.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 -2.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 1.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 -0.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4189 1.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 -0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 -0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 1.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6171 3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7416 3.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6942 2.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 0.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 1.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 1.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4503 -0.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9291 0.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1946 1.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 0.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 54 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 20 5 1 6 0 0 0
+ 5 28 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 33 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 26 30 2 0 0 0 0
+ 27 31 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 30 32 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+M END
+> <cdk:Title>
+101915797
+
+> <PUBCHEM_COMPOUND_CID>
+101915797
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+802
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-[(1S)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO8/c1-8-14(2)20(26)31-18-10-12-24-11-9-17(19(18)24)13-30-21(27)23(28,15(3)29-7)22(5,6)32-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15-,18-,19+,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XGLOPSNBSMBXSE-YELXYMKISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+453.236267
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+453.5259
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+453.236267
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 610 33 618 3 620 5 6
+
+$$$$ +101915798
+ CDK 0422161907
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 -0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3889 1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5364 2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -2.9913 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 -1.9913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3685 -2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 -2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 0.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4104 0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 1.6055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4534 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6166 -0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8685 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 -1.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3439 -1.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 -2.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 -2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 -3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 -3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 -3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 -3.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 -2.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 -0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8448 1.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0100 -0.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7445 -0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2233 -0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3104 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9137 2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1318 1.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 1.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1767 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8030 0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 0.6194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 1.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 0.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3300 3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4544 3.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4070 2.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 21 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 17 3 1 6 0 0 0
+ 3 48 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 49 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 26 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M END
+> <cdk:Title>
+101915798
+
+> <PUBCHEM_COMPOUND_CID>
+101915798
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+588
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO7/c1-11(24-5)18(23,17(3,4)22)16(21)25-10-13-6-8-19-9-7-14(15(13)19)26-12(2)20/h6,11,14-15,22-23H,7-10H2,1-5H3/t11-,14-,15?,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CPLWZJLNDZMNAX-JQIOZSMHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.7
+
+> <PUBCHEM_EXACT_MASS>
+371.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+371.42536
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+371.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 617 3 619 5 69 13 3
+
+$$$$ +101915799
+ CDK 0422161907
+
+ 68 69 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0333 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 0.9724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 1.9510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6473 0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3439 0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1557 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3224 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -1.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -3.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -3.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 -2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1319 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 1.9366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 2.7185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4189 2.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7549 2.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9730 2.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3697 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 -0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 1.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6171 4.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7416 4.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6942 3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 0.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4503 0.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9291 0.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1946 1.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 20 4 1 6 0 0 0
+ 4 55 1 0 0 0 0
+ 5 22 1 0 0 0 0
+ 5 30 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 23 7 1 6 0 0 0
+ 7 31 1 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 30 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 34 1 6 0 0 0
+ 12 14 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 28 1 0 0 0 0
+ 24 29 2 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 46 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 29 32 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 32 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 33 66 1 0 0 0 0
+ 33 67 1 0 0 0 0
+ 33 68 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+101915799
+
+> <PUBCHEM_COMPOUND_CID>
+101915799
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+849
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetyloxy-2-[(1S)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO9/c1-8-14(2)20(26)32-18-10-12-24(29)11-9-17(19(18)24)13-31-21(27)23(28,15(3)30-7)22(5,6)33-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15-,18-,19+,23-,24?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNBFPTRMAOPUSS-NVIHOTDISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+469.231182
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+469.5253
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)OC(=O)C)O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+469.231182
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 611 34 610 2 320 4 623 7 6
+
+$$$$ +101949642
+ CDK 0422161907
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 2.0000 -0.8325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5197 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0995 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4719 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8070 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9258 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3665 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5197 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8252 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3466 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3019 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5197 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3665 -1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6730 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9102 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2131 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5197 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0598 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6396 -2.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3665 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7131 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3516 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3739 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5608 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7939 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9828 -2.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8386 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0600 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9034 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5302 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0010 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8997 -2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5197 -3.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1397 -2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9864 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7464 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1992 -1.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9691 -2.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 -2.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2840 -3.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1475 -2.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3616 -2.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0708 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 51 1 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 52 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 18 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 22 1 1 0 0 0
+ 15 33 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 23 1 1 0 0 0
+ 16 36 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 25 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <cdk:Title>
+101949642
+
+> <PUBCHEM_COMPOUND_CID>
+101949642
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+639
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PQVSFJDPIWTHNX-YLFNNMARSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+387.144865
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H26ClNO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+387.85514
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CCl)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H]([C@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(CCl)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.144865
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 515 22 516 23 517 4 619 5 69 27 5
+
+$$$$ +102004942
+ CDK 0422161907
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4045 3.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0243 3.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 4.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7846 3.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 50 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 24 1 0 0 0 0
+ 7 54 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 1 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 1 0 0 0
+ 20 41 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102004942
+
+> <PUBCHEM_COMPOUND_CID>
+102004942
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+717
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SORBEBSFUNUXGW-XDIYXNJNSA-N
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+116
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 30 59 2 320 25 519 5 68 15 3
+
+$$$$ +102064908
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 8.4598 -3.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7167 -0.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 0.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 2.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 1.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 -2.4724 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 -1.4724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 -1.1677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 -2.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 -1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 1.1545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1424 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.3624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3992 2.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0934 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 2.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 -0.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9686 -0.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 -3.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 -3.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 -2.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 -1.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 -3.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 -3.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 -1.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 -0.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 0.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3234 -0.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2713 2.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3498 1.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2850 1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6831 2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 3.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9385 3.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9018 3.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8264 1.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 0.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7479 0.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1369 -0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 3.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 4.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 3.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 10 2 1 6 0 0 0
+ 2 37 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 49 1 0 0 0 0
+ 20 5 1 6 0 0 0
+ 5 24 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 26 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102064908
+
+> <PUBCHEM_COMPOUND_CID>
+102064908
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)25-12(4)19)16(21)24-9-13-5-7-18(23)8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14+,15+,17+,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PDTXPVYQALLBPN-KQKJURRQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 617 4 520 5 69 26 5
+
+$$$$ +102090418
+ CDK 0422161907
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.7734 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.8015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8707 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2510 -1.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0233 -0.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 -1.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5940 -3.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4410 -3.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6679 -2.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0193 -3.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4726 -2.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 42 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 22 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 6 0 0 0
+ 15 33 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+M END
+> <cdk:Title>
+102090418
+
+> <PUBCHEM_COMPOUND_CID>
+102090418
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+502
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H21NO5/c1-9-7-12(17)21-11-4-6-16-5-3-10(13(11)16)8-20-14(18)15(9,2)19/h3,9,11,13,19H,4-8H2,1-2H3/t9-,11+,13+,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GCZHGOLJMYRJHB-AGNJHWRGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+295.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+295.33094
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+295.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 616 3 57 22 68 23 6
+
+$$$$ +102092537
+ CDK 0422161907
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9702 -0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0906 2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.6598 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7507 -0.2030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2406 0.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4068 -0.9445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3345 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6117 1.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4207 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8302 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3021 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7524 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1558 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4255 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8087 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2994 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6834 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7182 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2599 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3450 1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7882 0.4738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1334 -0.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7166 -0.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9060 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7233 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4056 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6051 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4802 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5338 -1.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9436 -0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4358 -1.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 8 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 20 1 6 0 0 0
+ 10 21 1 6 0 0 0
+ 10 22 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 28 1 6 0 0 0
+ 13 14 1 0 0 0 0
+ 13 29 1 6 0 0 0
+ 14 16 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 25 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 23 2 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+102092537
+
+> <PUBCHEM_COMPOUND_CID>
+102092537
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-16-8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-15(21)18(3,25-16)17(2,22)10-16/h4,12,14,22H,5-10H2,1-3H3/t12-,14-,16-,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GWTBIOYPNDRFRJ-FOJZWHKLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC12CC(=O)OC3CCN4C3C(=CC4)COC(=O)C(O1)(C(C2)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@](O1)([C@@](C2)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 21 612 28 613 29 68 3 59 20 6
+
+$$$$ +102115589
+ CDK 0422161907
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
+ 9.0476 1.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 1.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2721 -4.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 3.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 -0.5897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7394 -3.2921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 0.4103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 -0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 0.7151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8396 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6567 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7612 -3.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5703 -1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2665 -3.9464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.8407 -4.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9323 -4.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2394 -2.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 3.0373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4732 4.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 3.2452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7301 4.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 4.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7915 1.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 -1.4613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 -1.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 1.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 -1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 -1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 -0.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1801 -1.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5786 -2.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 -0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 1.7567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 2.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 1.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6992 -1.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0450 -4.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0315 -4.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4475 -4.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4308 -5.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2421 -5.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8560 -2.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0209 -4.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 3.8238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 3.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 5.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 5.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 4.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 3.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 4.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 4.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 1.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 2.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 2.0413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 2.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 5.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 4.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 3.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 1 0 0 0
+ 1 46 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 21 3 1 6 0 0 0
+ 3 54 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 4 63 1 0 0 0 0
+ 5 25 2 0 0 0 0
+ 6 28 1 0 0 0 0
+ 6 32 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 33 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 31 65 1 0 0 0 0
+ 31 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+ 32 68 1 0 0 0 0
+ 32 69 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+102115589
+
+> <PUBCHEM_COMPOUND_CID>
+102115589
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+744
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB7OAAAAAAAAAAAAAAAAAAAAWLFiAAAAAAAAAAWIAABgAAAHgAACAAADXzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLNvbA8ZGGUAhn4AHb+Afw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-oxidanyl-4-[[(7S)-7-oxidanyl-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H37N2O6/c1-15(2)24(30,16(3)31-4)23(29)32-14-18-7-11-26(12-8-20(28)22(18)26)13-17-5-9-25-10-6-19(27)21(17)25/h5,7,9,15-16,19-20,22,27-28,30H,6,8,10-14H2,1-4H3/q+1/t16?,19-,20-,22?,24?,26?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SRKOVSFFLQJSGJ-QBCAPSLVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+449.265162
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H37N2O6+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+449.56038
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)CC3=C4C(CCN4C=C3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1[C@H](CC2)O)CC3=C4[C@H](CCN4C=C3)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+449.265162
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 517 19 817 20 820 24 828 31 321 3 626 4 37 14 38 19 88 24 89 15 3
+
+$$$$ +102115628
+ CDK 0422161907
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 10.6740 -4.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9309 -1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4358 -1.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 1.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 0.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 2.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 3.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6740 -3.7578 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.6740 -2.7578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.6203 -2.4531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.6203 -4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2039 -3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7230 -4.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7230 -2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1352 -3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4140 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1487 -0.1309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.1268 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 0.8202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8615 1.0281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4795 -0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1924 0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 3.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 4.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 4.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6751 -1.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2328 -2.3569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3692 -4.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1576 -4.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6647 -3.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6647 -2.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1860 -4.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9752 -4.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5152 -3.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0279 -1.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4356 -0.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5376 -1.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5422 -0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4461 0.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2550 1.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0188 -0.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0647 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9403 -1.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 2.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 2.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7316 0.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7775 -0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6531 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3172 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 3.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 2.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 2.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 4.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 5.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 4.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 3.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 10 2 1 6 0 0 0
+ 2 40 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 19 4 1 6 0 0 0
+ 4 52 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 6 0 0 0
+ 17 41 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102115628
+
+> <PUBCHEM_COMPOUND_CID>
+102115628
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAEgCFBYAoQAGUAAH4ACYIYPYZAgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-1-oxobut-2-enoxy]pentanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-valeric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-5-12(2)19(24)27-10-13(3)18(23)14(4)20(25)28-11-15-6-8-21(26)9-7-16(22)17(15)21/h5-6,13-14,16-18,22-23H,7-11H2,1-4H3/b12-5+/t13?,14-,16-,17-,18+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BIKQEQZZNGCJDA-KSIKZPOJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(C)C(C(C)C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC(C)[C@@H]([C@@H](C)C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 317 21 610 2 620 23 319 4 69 29 5
+
+$$$$ +102122201
+ CDK 0422161907
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 9.0476 -0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5281 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 -2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 -1.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 -1.1779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7369 -2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 1.1444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4732 2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7301 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2969 1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5274 -0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9970 -1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 -0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 -0.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 -3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 -2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 -1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 -3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 -3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 -1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 -0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6542 -0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2106 1.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6829 1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3832 0.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4495 -1.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2880 -2.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5444 -1.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 37 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 23 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 24 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+102122201
+
+> <PUBCHEM_COMPOUND_CID>
+102122201
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+546
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQGUAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-acetoxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-acetoxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-11(2)18(12(3)23-5,25-13(4)20)17(22)24-10-14-6-8-19-9-7-15(21)16(14)19/h6,11-12,15-16,21H,7-10H2,1-5H3/t12-,15+,16-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UEMPPXSRXKNHHB-UOUZQGKXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)OC(=O)C)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 516 3 618 4 58 26 5
+
+$$$$ +102144111
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0754 3.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6501 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -3.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.8899 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.9122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.4234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0765 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.5096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6842 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3914 -3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0985 -3.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.5534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0853 -2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5237 -3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2831 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6601 -4.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5369 -4.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5369 -3.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 27 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102144111
+
+> <PUBCHEM_COMPOUND_CID>
+102144111
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+798
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAEAAAADHzhgAYCCAMQBACIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQQHEAAGwACaIYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H25NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5+/t16-,17-,20-,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VUEKZTPMPCTKDK-NWJHJTGTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+391.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+391.415
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+97
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+391.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 58 2 319 5 69 29 5
+
+$$$$ +102207572
+ CDK 0422161907
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6761 1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0333 -0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.3101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6557 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 0.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.6976 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 1.9776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9038 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8235 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3439 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3224 0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -3.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 -2.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0514 1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5976 1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 2.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4189 2.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2971 0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0317 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5105 0.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4128 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0161 3.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2342 3.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4638 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4345 2.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 1.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 2.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 1.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 1.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4503 0.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9291 1.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1946 1.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 1 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 53 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 21 5 1 1 0 0 0
+ 5 54 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 27 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 32 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+M END
+> <cdk:Title>
+102207572
+
+> <PUBCHEM_COMPOUND_CID>
+102207572
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-7-13(2)19(26)30-17-9-11-23-10-8-16(18(17)23)12-29-20(27)22(28,14(3)24)21(5,6)31-15(4)25/h7-8,14,17-18,24,28H,9-12H2,1-6H3/b13-7-/t14-,17+,18+,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DWAASBISGDIOEI-LETYWTNCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 510 32 618 3 621 5 5
+
+$$$$ +102228697
+ CDK 0422161907
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4768 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9722 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1196 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0552 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2414 -1.1323 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2904 -0.8233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2904 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7026 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7713 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4983 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0032 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 1.2868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.7431 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 2.2378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7660 1.4859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7875 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5598 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7445 1.6922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0543 2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3041 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6093 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4123 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2422 -0.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6780 -0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7534 -2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5426 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 -2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9366 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7250 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3913 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8845 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2039 0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1936 2.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0983 2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 2.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9288 0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 -0.6069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 -0.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 2.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 1.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3512 1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5151 2.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4692 3.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5936 3.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7181 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7655 3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8019 3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8900 3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0199 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4166 2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5615 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9509 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8264 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8738 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6618 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 53 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 58 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 65 1 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 69 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 25 30 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 32 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 66 1 0 0 0 0
+ 32 67 1 0 0 0 0
+ 32 68 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 10 1
+M END
+> <cdk:Title>
+102228697
+
+> <PUBCHEM_COMPOUND_CID>
+102228697
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H37NO9/c1-12(2)21(28,14(5)24)19(26)31-11-16-7-9-23(30)10-8-17(18(16)23)32-20(27)22(29,13(3)4)15(6)25/h7,12-15,17-18,24-25,28-29H,8-11H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JOXYCJBGFZZTJW-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+459.246832
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H37NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+459.53048
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+152
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+459.246832
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 311 16 310 2 320 4 322 6 323 7 328 9 3
+
+$$$$ +102228698
+ CDK 0422161907
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -3.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6381 0.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 2.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 2.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -2.1323 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 -1.1323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3685 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4372 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6691 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2257 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4104 1.6922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3601 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9700 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 2.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0783 0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 -0.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 -0.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 -2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 -2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 -3.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 -2.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0572 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.2103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7642 2.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9964 2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 1.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 1.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4678 3.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3840 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4315 3.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5559 3.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0826 2.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6168 0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4923 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5397 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 0.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3278 2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 21 7 1 6 0 0 0
+ 7 52 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 26 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102228698
+
+> <PUBCHEM_COMPOUND_CID>
+102228698
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+575
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R,8S)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R,8S)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R,8S)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17+,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LQRKAEIDKZNCJO-KYIFEEORSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+357.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.39878
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)OC(=O)C)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 58 2 317 4 521 7 69 26 5
+
+$$$$ +102228699
+ CDK 0422161907
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 8.3972 -3.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6540 0.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0797 2.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5190 2.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3972 -2.1139 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3972 -1.1139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3434 -0.8092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3434 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9270 -1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4461 -2.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4461 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8583 -1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1371 0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 1.5130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8936 1.7209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8499 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.9288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6638 0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3980 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9559 -0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0923 -2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8808 -2.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3878 -2.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3878 -1.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9092 -2.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6983 -2.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2383 -1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7510 0.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1587 0.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2607 0.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 2.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0792 0.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5568 0.1363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2922 0.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5350 -0.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2703 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 1.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6693 2.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6408 3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 35 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 47 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+102228699
+
+> <PUBCHEM_COMPOUND_CID>
+102228699
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+524
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+4
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPaQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3,4-trihydroxy-2,3-dimethyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3,4-trihydroxy-2,3-dimethylpentanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3,4-trihydroxy-2,3-dimethylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dimethyl-2,3,4-tris(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3,4-trihydroxy-2,3-dimethyl-valeric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO7/c1-9(17)14(2,20)15(3,21)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SQELQFHEBQYPIY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-2.4
+
+> <PUBCHEM_EXACT_MASS>
+331.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.3615
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+125
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 310 2 317 4 318 5 320 6 39 14 3
+
+$$$$ +102445396
+ CDK 0422161907
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 3.8527 -2.7393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6856 -2.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3632 -2.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6571 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 2.8444 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0977 1.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2510 1.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5564 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6415 2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -1.0663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0977 -1.0663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2510 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9444 -1.5551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4043 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -2.0322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0977 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7910 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3670 -2.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1796 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 1.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 1.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 2.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1052 1.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 3.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5252 3.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5699 3.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7913 3.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2615 2.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6347 -0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8525 -2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6495 -2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 0.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7323 -0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -2.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7177 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0977 0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4777 -0.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7682 -2.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4211 -3.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0191 -1.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5807 -2.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3400 -2.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0867 -2.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6252 -3.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 23 1 1 6 0 0 0
+ 2 11 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 48 1 0 0 0 0
+ 21 5 1 6 0 0 0
+ 5 52 1 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 26 1 0 0 0 0
+ 7 53 1 0 0 0 0
+ 8 25 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 20 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 24 1 1 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 26 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+M END
+> <cdk:Title>
+102445396
+
+> <PUBCHEM_COMPOUND_CID>
+102445396
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+656
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDFBYBoQAHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H26ClNO7/c1-10-7-17(24,11(2)19)16(23)27-13-4-6-20-5-3-12(14(13)20)8-26-15(22)18(10,25)9-21/h3,10-11,13-14,21,24-25H,4-9H2,1-2H3/t10-,11-,13-,14-,17+,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CGCFGXYYCACKOW-MCCFIOHQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+403.13978
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H26ClNO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+403.85454
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(CO)O)(C(C)Cl)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(CO)O)([C@@H](C)Cl)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+403.13978
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+23 1 610 28 511 29 518 24 517 4 521 5 6
+
+$$$$ +102478913
+ CDK 0422161907
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 8.9105 1.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1052 -0.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9440 0.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4105 -0.2130 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.6015 0.3748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.9105 1.3258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.6645 0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4173 1.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2195 0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1009 -1.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7988 -0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1068 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8472 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1536 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4116 -0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6212 -1.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4600 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2504 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9138 0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6478 2.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1284 -0.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1832 0.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0366 1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5507 1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5295 -0.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7859 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0352 -1.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7070 -1.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7424 -1.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1373 0.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3580 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0150 -2.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7512 -2.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2274 -1.7855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8566 0.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1205 0.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6442 0.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 19 1 1 0 0 0
+ 6 8 1 0 0 0 0
+ 6 20 1 6 0 0 0
+ 7 8 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+M CHG 1 4 1
+M END
+> <cdk:Title>
+102478913
+
+> <PUBCHEM_COMPOUND_CID>
+102478913
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+440
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLEAAAsAAAAAAAQIAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAPEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H20NO3/c1-3-10(2)14(16)17-8-11-4-6-15-7-5-12(13(11)15)18-9-15/h3-4,12-13H,5-9H2,1-2H3/q+1/b10-3-/t12-,13+,15?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LCJIMXGKKRDCFW-OUUXUBCUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+250.144319
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H20NO3+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+250.3135
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CC[N+]23C1C(CC2)OC3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3
+
+> <PUBCHEM_CACTVS_TPSA>
+35.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+250.144319
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 10 35 19 56 20 6
+
+$$$$ +102588230
+ CDK 0422161907
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
+ 4.2653 -0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 1.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 -0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2562 0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3391 2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4036 1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -2.4778 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9865 -1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 0.9413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4716 -2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9292 1.2503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0552 -1.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7823 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0499 1.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.8437 2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0284 1.3467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.5880 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8932 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6963 0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 -0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 -0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 -3.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 -3.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2107 1.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6752 -1.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7617 0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1684 -0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7784 0.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5138 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0363 1.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7159 2.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6144 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0858 3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3039 2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7006 1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0021 2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0495 3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1740 3.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2348 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1104 0.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1578 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8455 -0.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9458 2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 22 5 1 1 0 0 0
+ 5 58 1 0 0 0 0
+ 25 6 1 6 0 0 0
+ 6 59 1 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 17 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+102588230
+
+> <PUBCHEM_COMPOUND_CID>
+102588230
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+678
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dimethyl-2-oxiranecarboxylic acid [(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-1-oxobutoxy]methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-[[(2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dimethyloxirane-2-carboxylic acid [(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO7/c1-11(2)20(25,12(3)22)18(24)26-10-14-6-8-21-9-7-15(16(14)21)27-17(23)19(5)13(4)28-19/h6,11-13,15-16,22,25H,7-10H2,1-5H3/t12-,13?,15-,16-,19?,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BWOZGTYKNKJGQD-BCPHVNJUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+397.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.46264
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(O1)(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(O1)(C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+109
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 514 20 316 21 322 5 525 6 69 29 6
+
+$$$$ +118701696
+ CDK 0422161907
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 4.3958 -0.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5207 2.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2868 0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 -1.9808 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.6761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.6761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.5836 -0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3958 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8898 -2.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8921 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 1.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3958 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -0.6761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6883 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8600 -0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0280 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 -1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9939 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6921 2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1109 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7260 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7303 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3209 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -2.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 0.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.0621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -0.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5391 -1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2787 -3.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9092 -3.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1730 -3.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6604 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8633 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 2.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7294 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5264 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3969 0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4664 -1.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6381 2.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0745 2.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7462 1.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6728 2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3729 3.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5490 3.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1196 2.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1314 -1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5698 -2.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3292 -2.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7593 0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8825 0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8825 -0.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4160 -1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2629 -0.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0360 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7252 0.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 3 26 1 0 0 0 0
+ 18 4 1 6 0 0 0
+ 4 54 1 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 64 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 26 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 29 1 6 0 0 0
+ 23 46 1 0 0 0 0
+ 24 30 1 0 0 0 0
+ 24 31 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 29 63 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+M END
+> <cdk:Title>
+118701696
+
+> <PUBCHEM_COMPOUND_CID>
+118701696
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+778
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16?,18?,21+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPPSDVYCCOJJIB-MQKODOIVSA-N
+
+> <PUBCHEM_EXACT_MASS>
+439.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.49932
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](C(=O)OCC2=CCN3C2C(CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+15255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 311 12 323 29 618 4 620 5 5
+
+$$$$ +5380224
+ CDK 0423162051
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5525 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.1444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7301 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 14 2 1 6 0 0 0
+ 2 45 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 22 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+M END
+> <cdk:Title>
+5380224
+
+> <PUBCHEM_COMPOUND_CID>
+5380224
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+421
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AORFDVNAPHMKAU-IVMMDQJWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+297.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.38988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+59
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 6
+16 3 6
+6 22 6
+
+$$$$ +442706
+ CDK 0423162051
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 5.1808 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.1444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 14 2 1 1 0 0 0
+ 2 44 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 45 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 21 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+M END
+> <cdk:Title>
+442706
+
+> <PUBCHEM_COMPOUND_CID>
+442706
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+407
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBFBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DRVWTOSBCBKXOR-WHOFXGATSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+283.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+283.3633
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+283.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 5
+16 3 5
+6 21 6
+
+$$$$ +32319
+ CDK 0423162051
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 0.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2602 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 1 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 45 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 46 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+32319
+
+> <PUBCHEM_COMPOUND_CID>
+32319
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+449
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBFBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4R)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13?,15?,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZKRKVSLSTMOPAL-SXSDBLRQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H](C(C(C)C)(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 5
+15 16 3
+18 4 5
+7 22 3
+
+$$$$ +158633
+ CDK 0423162051
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5525 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 0.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7301 -2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.7858 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.7858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 3.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.8411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4732 -1.8193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 0.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.8711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 3.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 2.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5498 -0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6648 -1.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 0.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8590 -3.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 44 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M END
+> <cdk:Title>
+158633
+
+> <PUBCHEM_COMPOUND_CID>
+158633
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+423
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBFBYAoQAGUAAHoACLIAOYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WNDKUMUAOQFAGL-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+297.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+297.38988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+297.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 17 3
+15 34 3
+16 35 3
+6 22 3
+
+$$$$ +190040
+ CDK 0423162051
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1973 0.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 2.8179 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 1.8179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4060 3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1424 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9126 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3992 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0934 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1966 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6661 1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 3.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 2.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 3.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3010 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 -0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5527 -1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3498 -1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9018 -2.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6831 -2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 -1.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9385 -2.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 -2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2850 -1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7479 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8264 -0.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2135 1.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9572 2.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1187 2.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -3.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 16 2 1 1 0 0 0
+ 2 23 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 24 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 23 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 27 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M END
+> <cdk:Title>
+190040
+
+> <PUBCHEM_COMPOUND_CID>
+190040
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+599
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQQGEAAHoACKIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetoxy-2-[(1R)-1-acetoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-acetoxy-2-[(1R)-1-acetoxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO6/c1-12(2)19(26-15(5)22,13(3)25-14(4)21)18(23)24-11-16-8-10-20-9-6-7-17(16)20/h8,12-13,17H,6-7,9-11H2,1-5H3/t13-,17+,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+POAXFJFSZNEOSZ-FMEYXAORSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+367.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.43666
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1CCC2)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 2 5
+18 3 6
+8 27 6
+
+$$$$ +5352405
+ CDK 0423162051
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 5.0000 1.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7742 -0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0000 2.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4170 -2.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5388 1.6306 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.5388 0.6306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5878 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0000 1.1306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5878 1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4851 0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4851 1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0687 1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7957 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0849 -1.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0634 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7312 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3741 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3526 -3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5400 -0.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0508 0.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8400 -0.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6141 0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8400 2.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0508 2.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0224 2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2340 2.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6887 1.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1819 -0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7752 -1.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4631 1.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6900 0.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5369 0.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 3.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1927 -1.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1453 -0.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2698 -0.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9600 -3.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2247 -3.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9592 -3.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4804 -2.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+M END
+> <cdk:Title>
+5352405
+
+> <PUBCHEM_COMPOUND_CID>
+5352405
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+574
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGgACYIYOQYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [6-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-8-19-10-15(9-16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DZFCQXQZVOHZEW-BYDSPXIWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+319.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.3954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1=CCN2C1CC(C2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 24 3
+8 27 3
+
+$$$$ +11723103
+ CDK 0423162051
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 7.7907 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.4898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4732 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.6978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7301 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 0.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6319 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8836 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8559 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 46 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+11723103
+
+> <PUBCHEM_COMPOUND_CID>
+11723103
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+464
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-11(2)16(19,12(3)21-4)15(18)22-10-13-7-9-17(20)8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12?,14-,16?,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JOPJYQKWCBEYGN-UGTVLFQMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+73.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 3
+15 16 3
+18 36 3
+7 23 6
+
+$$$$ +91747534
+ CDK 0423162051
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.3649 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.3649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 0.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6537 1.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 12 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 16 1 6 0 0 0
+ 5 7 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 28 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+M END
+> <cdk:Title>
+91747534
+
+> <PUBCHEM_COMPOUND_CID>
+91747534
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+307
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADCjhgAYCCAMABACIAiDSCACAAAAgAAAICAAIAEgABAIAoQAGEAAGgACIIYOQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-butenoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-but-2-enoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H17NO2/c1-2-4-12(14)15-9-10-6-8-13-7-3-5-11(10)13/h2,4,6,11H,3,5,7-9H2,1H3/b4-2+/t11-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KTHGVVZUCVCGKR-FWEMWIAWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+207.125929
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H17NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+207.26888
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=CC(=O)OCC1=CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+207.125929
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 16 6
+
+$$$$ +91747615
+ CDK 0423162051
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
+ 5.9813 -2.4571 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.9977 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4514 -1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8907 -1.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7688 2.9961 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7688 1.9961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.7151 1.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7151 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2987 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8178 1.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8178 3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.6309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.2300 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0356 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.8388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.5088 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0845 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7787 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5112 -3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1332 -2.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8293 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7700 1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4640 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2524 1.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2524 3.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4640 3.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7595 2.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7595 2.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0700 3.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2808 3.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6100 2.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6252 0.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6589 -0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5304 0.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1227 0.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1936 0.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2394 1.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3638 1.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2761 1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4948 0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8929 0.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0569 0.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1813 0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1354 -0.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1579 -2.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3551 -1.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8047 -2.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6074 -3.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4618 -3.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9854 -3.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8398 -3.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0370 -2.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5008 -1.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 -3.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 -3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 -2.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 -0.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 -1.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 2 27 1 0 0 0 0
+ 2 28 1 0 0 0 0
+ 14 3 1 6 0 0 0
+ 4 18 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 17 5 1 6 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 29 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 9 31 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 15 2 0 0 0 0
+ 12 18 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 23 57 1 0 0 0 0
+ 23 58 1 0 0 0 0
+ 23 59 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 60 1 0 0 0 0
+ 26 67 1 0 0 0 0
+ 26 68 1 0 0 0 0
+ 26 69 1 0 0 0 0
+ 27 64 1 0 0 0 0
+ 27 65 1 0 0 0 0
+ 27 66 1 0 0 0 0
+ 28 61 1 0 0 0 0
+ 28 62 1 0 0 0 0
+ 28 63 1 0 0 0 0
+M END
+> <cdk:Title>
+91747615
+
+> <PUBCHEM_COMPOUND_CID>
+91747615
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+594
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGEAAHoACKIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H41NO4Si2/c1-16(2)21(26-28(7,8)9,17(3)25-27(4,5)6)20(23)24-15-18-12-14-22-13-10-11-19(18)22/h12,16-17,19H,10-11,13-15H2,1-9H3/t17-,19+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GHCRMXDRXVNYAI-LMNJBCLMSA-N
+
+> <PUBCHEM_EXACT_MASS>
+427.257412
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H41NO4Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.72554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+48
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.257412
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 3 6
+17 5 6
+8 29 6
+
+$$$$ +101044824
+ CDK 0423162051
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 5.6583 -0.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 -0.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 2.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 -2.7916 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 -1.7916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 -1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8428 -3.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 -2.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 -1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 -2.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 0.8353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3930 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 1.8135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3493 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0840 1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7380 3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 -0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 -1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 -0.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 -3.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 -3.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 -2.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 -1.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 -3.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 -3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 -2.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 -0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 0.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 1.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 2.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 1.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 -0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 -0.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 2.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0785 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 2.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 -0.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3445 2.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8669 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1316 3.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 15 2 1 1 0 0 0
+ 2 45 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 46 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 22 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+M END
+> <cdk:Title>
+101044824
+
+> <PUBCHEM_COMPOUND_CID>
+101044824
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+462
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-11(21-4)16(20,15(2,3)19)14(18)22-10-12-7-9-17-8-5-6-13(12)17/h7,11,13,19-20H,5-6,8-10H2,1-4H3/t11-,13+,16+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AKQZEFRALAUBFS-FFSVYQOJSA-N
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CCN2C1CCC2)(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+79.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 2 5
+17 4 5
+7 23 5
+
+$$$$ +101044825
+ CDK 0423162051
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 7.8965 -3.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6583 0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 1.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 -2.4461 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 -1.4461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 -2.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8428 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 -1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 -2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 -1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 -1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 1.1808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3930 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 2.1590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0840 2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 3.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7380 3.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 -0.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 -3.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 -3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 -0.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 -0.5745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 -2.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 -1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 -3.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 -3.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 -1.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 -0.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 0.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 1.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 2.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 2.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 2.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 0.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 -0.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 0.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 3.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0785 3.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 2.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 -0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3445 3.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8669 4.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1316 3.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 46 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 47 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 23 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 24 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+101044825
+
+> <PUBCHEM_COMPOUND_CID>
+101044825
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+505
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(8S)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO6/c1-11(22-4)16(20,15(2,3)19)14(18)23-10-12-7-9-17(21)8-5-6-13(12)17/h7,11,13,19-20H,5-6,8-10H2,1-4H3/t11-,13+,16+,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HBLMREVMAXBIKQ-DYLCFMGLSA-N
+
+> <PUBCHEM_EXACT_MASS>
+329.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+329.38868
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])(C(C)(C)O)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)(C)O)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+94.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+329.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+16 3 5
+19 5 5
+8 24 5
+
+$$$$ +5281720 + -OEChem-03271611242D + + 50 52 0 1 0 0 0 0 0999 V2000 + 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8862 2.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.8842 2.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5888 1.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6114 2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 19 1 0 0 0 0 + 10 2 1 6 0 0 0 + 2 36 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 21 1 0 0 0 0 + 17 4 1 6 0 0 0 + 4 47 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 21 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 26 1 1 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 1 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 22 1 1 0 0 0 + 16 37 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 24 2 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 +M END +> <PUBCHEM_COMPOUND_CID> +5281720 + +> <PUBCHEM_COMPOUND_CANONICALIZED> +1 + +> <PUBCHEM_CACTVS_COMPLEXITY> +642 + +> <PUBCHEM_CACTVS_HBOND_ACCEPTOR> +7 + +> <PUBCHEM_CACTVS_HBOND_DONOR> +2 + +> <PUBCHEM_CACTVS_ROTATABLE_BOND> +0 + +> <PUBCHEM_CACTVS_SUBSKEYS> +AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> <PUBCHEM_IUPAC_INCHI> +InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1 + +> <PUBCHEM_IUPAC_INCHIKEY> +NPYPUYCITBTPSF-TZCAYXSXSA-N + +> <PUBCHEM_XLOGP3_AA> +0.1 + +> <PUBCHEM_EXACT_MASS> +351.168188 + +> <PUBCHEM_MOLECULAR_FORMULA> +C18H25NO6 + +> <PUBCHEM_MOLECULAR_WEIGHT> +351.3942 + +> <PUBCHEM_OPENEYE_CAN_SMILES> +CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)O)OC1=O)(C)O)C + +> <PUBCHEM_OPENEYE_ISO_SMILES> +C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C + +> <PUBCHEM_CACTVS_TPSA> +96.3 + +> <PUBCHEM_MONOISOTOPIC_WEIGHT> +351.168188 + +> <PUBCHEM_TOTAL_CHARGE> +0 + +> <PUBCHEM_HEAVY_ATOM_COUNT> +25 + +> <PUBCHEM_ATOM_DEF_STEREO_COUNT> +5 + +> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_DEF_STEREO_COUNT> +1 + +> <PUBCHEM_BOND_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_ISOTOPIC_ATOM_COUNT> +0 + +> <PUBCHEM_COMPONENT_COUNT> +1 + +> <PUBCHEM_CACTVS_TAUTO_COUNT> +1 + +> <PUBCHEM_COORDINATE_TYPE> +1 +5 +255 + +> <PUBCHEM_BONDANNOTATIONS> +16 22 5 +10 2 6 +17 4 6 +8 26 5 +9 27 5 + +$$$$ +5459074 + -OEChem-03271611302D + + 50 52 0 1 0 0 0 0 0999 V2000 + 4.4217 2.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3989 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6605 -2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5069 -0.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4019 2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3065 -2.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8027 0.5386 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 3.6117 -0.0492 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 + 4.4207 0.5386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1117 1.4896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1117 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3021 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3080 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9921 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3491 -0.5683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4576 -1.0214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6591 0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5159 2.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2059 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4043 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3461 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7676 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2090 1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4951 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2987 -0.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6729 -0.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6124 2.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1765 2.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5053 1.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6889 0.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4340 -0.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9436 -1.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4450 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6099 -2.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8596 1.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6998 -1.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1787 0.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1202 0.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3941 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9642 -0.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2981 0.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3571 -0.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9598 0.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1781 0.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0187 -0.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5908 1.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0609 0.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0524 0.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9292 0.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 19 1 0 0 0 0 + 9 2 1 1 0 0 0 + 2 36 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 21 1 0 0 0 0 + 17 4 1 6 0 0 0 + 4 46 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 21 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 6 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 22 1 1 0 0 0 + 16 37 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 23 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 24 2 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 +M END +> <PUBCHEM_COMPOUND_CID> +5459074 + +> <PUBCHEM_COMPOUND_CANONICALIZED> +1 + +> <PUBCHEM_CACTVS_COMPLEXITY> +642 + +> <PUBCHEM_CACTVS_HBOND_ACCEPTOR> +7 + +> <PUBCHEM_CACTVS_HBOND_DONOR> +2 + +> <PUBCHEM_CACTVS_ROTATABLE_BOND> +0 + +> <PUBCHEM_CACTVS_SUBSKEYS> +AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAAAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> <PUBCHEM_IUPAC_INCHI> +InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(25-16(11)21)15(20)14(12)19/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4+/t10-,13-,14?,15-,18-/m1/s1 + +> <PUBCHEM_IUPAC_INCHIKEY> +QBXXZMDYXQHARQ-VREGACOESA-N + +> <PUBCHEM_XLOGP3_AA> +0.1 + +> <PUBCHEM_EXACT_MASS> +351.168188 + +> <PUBCHEM_MOLECULAR_FORMULA> +C18H25NO6 + +> <PUBCHEM_MOLECULAR_WEIGHT> +351.3942 + +> <PUBCHEM_OPENEYE_CAN_SMILES> +CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)OC1=O)O)(C)O)C + +> <PUBCHEM_OPENEYE_ISO_SMILES> +C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H]([C@@H](C3)OC1=O)O)(C)O)C + +> <PUBCHEM_CACTVS_TPSA> +96.3 + +> <PUBCHEM_MONOISOTOPIC_WEIGHT> +351.168188 + +> <PUBCHEM_TOTAL_CHARGE> +0 + +> <PUBCHEM_HEAVY_ATOM_COUNT> +25 + +> <PUBCHEM_ATOM_DEF_STEREO_COUNT> +4 + +> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> +1 + +> <PUBCHEM_BOND_DEF_STEREO_COUNT> +1 + +> <PUBCHEM_BOND_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_ISOTOPIC_ATOM_COUNT> +0 + +> <PUBCHEM_COMPONENT_COUNT> +1 + +> <PUBCHEM_CACTVS_TAUTO_COUNT> +1 + +> <PUBCHEM_COORDINATE_TYPE> +1 +5 +255 + +> <PUBCHEM_BONDANNOTATIONS> +10 28 6 +16 22 5 +9 2 5 +17 4 6 +8 26 3 + +$$$$ +5281752
+ CDK 0331162006
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 2.3100 -0.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9967 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7583 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2759 -1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0728 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4041 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6618 2.0476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5688 -1.9636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3100 -0.9977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5347 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7379 -0.1829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.6618 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8617 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8100 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0444 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2418 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0171 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4313 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8140 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7379 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4654 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8140 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2078 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3689 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2366 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9699 -1.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2727 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0426 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5002 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7427 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2765 0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3001 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5363 0.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5363 1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3469 0.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 0.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2731 -0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1153 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3604 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7274 1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9575 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3756 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6274 -0.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8073 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8073 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9305 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7985 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4986 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6747 0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 46 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 1 0 0 0
+ 8 27 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 30 1 6 0 0 0
+ 12 15 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 24 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+5281752
+
+> <PUBCHEM_COMPOUND_CID>
+5281752
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+652
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-6,7,14-trimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HPDHKHMHQGCNPE-QLJRNOHWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+365.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.42078
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+11 30 6
+8 13 5
+
+$$$$ +5284440
+ CDK 0331162006
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 5.5007 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9149 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4666 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7583 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7663 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2418 -1.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5347 -0.8564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5347 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2078 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4239 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8617 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0171 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9626 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3495 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3836 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2870 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5347 -0.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2727 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0426 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9699 -1.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5844 0.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8251 -0.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2635 -1.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3001 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1422 0.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2687 0.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1923 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4184 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6609 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1946 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6238 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8499 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0335 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2786 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2938 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8486 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 14 3 1 1 0 0 0
+ 3 44 1 0 0 0 0
+ 4 13 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 24 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 10 15 1 1 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 16 1 1 0 0 0
+ 12 31 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 41 1 6 0 0 0
+ 20 22 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+5284440
+
+> <PUBCHEM_COMPOUND_CID>
+5284440
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+690
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,3'R,6R,7R,11Z)-3',6,7,14-tetramethyl-7-oxidanyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CZQLULNMKQAIQL-FOUXODHOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 5
+12 16 5
+18 41 6
+14 3 5
+9 11 3
+
+$$$$ +5281740
+ CDK 0331162006
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 2.4919 -0.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7402 -1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4970 -1.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1229 1.5588 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4158 0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1229 1.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -0.1483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8300 0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1229 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1229 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8300 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5056 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5056 -1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1058 1.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8169 0.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2833 2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5859 1.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2948 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4288 0.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1400 1.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4028 -0.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0784 2.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7428 3.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9327 2.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9002 -1.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5326 -2.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7343 -2.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 27 1 0 0 0 0
+ 2 9 2 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 28 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <cdk:Title>
+5281740
+
+> <PUBCHEM_COMPOUND_CID>
+5281740
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+225
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADBThgAYCAAMAAgCIAqBSAAKAAAAgAAAACAFIAEgAFBYAgQAEUAAG4ACIEYPUQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_NAME>
+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(4R,6Z)-6-(hydroxymethyl)-1-methyl-4-oxidanyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(4R,6Z)-4-hydroxy-1-methyl-6-methylol-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/b7-2-/t8-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GRAGROPQORVALZ-VKWJFSHESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+185.105193
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C9H15NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+185.2203
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CN1CCC(C(=O)C(=CC1)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CN1CC[C@H](C(=O)/C(=C\C1)/CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+60.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+185.105193
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+8
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+
+$$$$ +6441254
+ CDK 0331162006
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 4.4664 1.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6221 0.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 2.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1806 0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9848 -1.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8966 -3.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2235 -2.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2871 3.6268 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.2113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6730 0.7887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6730 -0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3633 1.3963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9659 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2871 1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5969 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3801 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6698 2.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0567 2.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3633 4.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0908 2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3461 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 3.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1213 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9942 4.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1554 -2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9306 -3.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6718 -4.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1002 0.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2100 0.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5126 0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1256 1.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5275 -0.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5275 -1.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -1.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3681 1.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9018 1.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3596 -0.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1697 0.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8342 0.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1617 2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1617 3.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7407 4.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9858 4.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4008 3.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6524 3.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0010 4.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3855 2.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5597 -2.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4326 3.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4326 4.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5558 4.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1014 -1.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5378 -2.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0730 -4.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5114 -4.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2707 -4.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 50 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 28 1 0 0 0 0
+ 7 29 1 0 0 0 0
+ 8 29 2 0 0 0 0
+ 9 18 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 14 1 1 0 0 0
+ 10 31 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 13 34 1 6 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 17 26 2 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+6441254
+
+> <PUBCHEM_COMPOUND_CID>
+6441254
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+771
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(2E)-2-[(1R,6R,7R,11Z)-6,7,14-trimethyl-7-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5-/t13-,17-,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VSDQPXFTDJVJID-BCPVGGSJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCOC(=O)C)C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\COC(=O)C)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 14 5
+13 34 6
+
+$$$$ +22310115
+ CDK 0331162006
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 3.2425 -2.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8827 -0.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 2.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4154 -0.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9908 0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6303 0.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0557 1.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7424 -2.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8694 3.0805 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.7765 -0.9307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5176 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 0.7424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7424 -1.1895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2247 0.7424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.0694 -1.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2424 -2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4495 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6390 2.1566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8747 1.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0216 3.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9455 3.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0216 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9455 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2043 -0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2521 2.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8694 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7424 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5765 3.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2424 -3.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1776 -0.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1620 0.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9557 -0.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0127 0.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6309 -1.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6309 -2.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5078 -2.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7054 -2.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5524 -2.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7793 -1.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3647 2.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4117 1.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1847 2.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3378 2.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9407 3.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4070 3.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3458 -0.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3229 3.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5681 3.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5199 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7759 0.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5734 0.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7440 1.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7440 2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3078 0.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0149 3.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0149 4.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1381 4.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7054 -3.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9324 -4.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7793 -4.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 13 2 1 6 0 0 0
+ 2 48 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 53 1 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 16 1 6 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+22310115
+
+> <PUBCHEM_COMPOUND_CID>
+22310115
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4S,6R,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16?,20+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPJBVZKNLCGQHF-GYMSSJSISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+140
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 5
+11 16 6
+13 2 6
+20 24 3
+15 5 3
+
+$$$$ +12041879
+ CDK 0331162006
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 3.0714 -0.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6241 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3857 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6106 -2.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9034 -1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7003 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0315 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2892 2.0476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1963 -1.9636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9374 -0.9977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1622 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4892 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3653 -0.1829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9526 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2892 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6445 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8693 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6719 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0588 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4414 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3653 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0928 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8352 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4414 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6105 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9963 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8640 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3567 -2.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9002 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6701 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0507 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0507 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9276 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1277 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9527 -0.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3420 -1.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3701 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9039 0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1638 0.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1638 1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7428 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9879 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3549 1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5850 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0714 0.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0030 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2548 -0.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4347 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4347 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5579 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4260 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1261 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3021 0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 45 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 1 0 0 0
+ 9 28 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 34 1 6 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 25 2 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+12041879
+
+> <PUBCHEM_COMPOUND_CID>
+12041879
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+669
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-(hydroxymethyl)-6,14-dimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,14-dimethyl-7-methylol-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-4-13-9-12(2)19(25,11-21)18(24)26-10-14-5-7-20(3)8-6-15(16(14)22)27-17(13)23/h4-5,12,15,21,25H,6-11H2,1-3H3/b13-4-,14-5-/t12-,15-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FKDPVQYTQVJUGD-HUCHPOGGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+13 34 6
+9 12 5
+
+$$$$ +44559774
+ CDK 0331162006
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 4.4664 0.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6221 -0.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 1.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1806 0.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9848 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8966 -3.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2871 3.0946 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.7435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6730 0.2565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6730 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3633 0.8642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9659 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2871 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5969 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6698 2.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3801 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0567 2.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3633 3.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0908 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3461 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1213 -2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9942 3.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1554 -2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1002 -0.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2100 -0.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5126 -0.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1256 0.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5275 -1.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5275 -1.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4043 -1.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3681 0.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9018 1.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3596 -0.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1697 -0.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8342 0.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1617 1.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1617 2.5482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7407 3.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9858 3.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4008 2.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6524 2.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0010 3.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3855 1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5597 -2.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4326 3.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4326 4.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5558 4.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1014 -2.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5378 -2.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2977 -3.8017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 47 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 54 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 1 0 0 0
+ 9 28 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 12 31 1 6 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 17 25 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+M END
+> <cdk:Title>
+44559774
+
+> <PUBCHEM_COMPOUND_CID>
+44559774
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+669
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAG4ACLMYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4E,6R,7R,11Z)-6,7,14-trimethyl-7-oxidanyl-4-(2-oxidanylethylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-12-10-13(6-9-21)17(23)27-15-5-8-20(3)7-4-14(16(15)22)11-26-18(24)19(12,2)25/h4,6,12,15,21,25H,5,7-11H2,1-3H3/b13-6+,14-4-/t12-,15-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DJXQRYTVVBNRKB-XVBFEBCMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CCO)C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+12 31 6
+9 13 5
+
+$$$$ +59827871
+ CDK 0331162006
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 5.0568 -0.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5528 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9602 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3144 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5694 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4042 0.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2178 2.0476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7979 -1.5153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0908 -0.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0908 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1249 -1.9636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8661 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7638 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9800 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4178 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5732 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2940 -0.1829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.2178 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3701 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6005 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9874 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0215 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2940 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3701 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9249 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0908 -0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8288 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5987 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5260 -1.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1405 0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3811 -0.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8195 -1.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9794 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9794 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8562 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 0.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4630 -1.8075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0563 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2988 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8325 0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0924 0.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0924 1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2835 1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5136 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6714 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9165 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9317 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3634 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3634 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4865 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 9 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 22 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 7 27 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 14 1 1 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 6 0 0 0
+ 11 31 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 18 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 44 1 6 0 0 0
+ 20 22 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+59827871
+
+> <PUBCHEM_COMPOUND_CID>
+59827871
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAAD1ThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-12-10-20(13(2)27-20)18(24)26-15-7-9-21(5)8-6-14(16(15)22)11-25-17(23)19(12,3)4/h6,12-13,15H,7-11H2,1-5H3/b14-6-/t12-,13+,15+,20+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RSJICJLNYMBWLX-KNVKISDJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+11 15 6
+19 44 6
+9 14 5
+
+$$$$ +119243
+ CDK 0331162006
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 4.5347 -0.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9149 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4666 -2.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7583 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7663 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 2.0811 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2419 -1.5635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5007 -0.5976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5347 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2078 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3138 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8617 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8100 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0171 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9626 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3495 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3836 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2871 2.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1907 -0.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0426 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2727 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9699 -1.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8754 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7522 -0.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7522 0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3001 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2731 -0.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 0.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3469 0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3952 -0.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1946 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6609 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8499 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6238 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2786 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0335 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2938 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8486 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 10 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 14 3 1 1 0 0 0
+ 3 44 1 0 0 0 0
+ 4 13 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 24 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 10 15 1 1 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 16 1 1 0 0 0
+ 12 31 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 41 1 6 0 0 0
+ 20 22 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 26 2 3 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+119243
+
+> <PUBCHEM_COMPOUND_CID>
+119243
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+690
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,3'S,4S,6R,7R)-3',6,7,14-tetramethyl-7-oxidanyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CZQLULNMKQAIQL-GFRIEMEDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(CC=C(C3=O)COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+10 15 5
+12 16 5
+18 41 6
+23 26 1
+14 3 5
+
+$$$$ +526538
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 3.5097 -1.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6065 1.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0113 -0.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0781 0.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3251 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2373 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0196 -0.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8800 2.9089 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5564 -1.4147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0195 -0.4724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4987 -1.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8493 -2.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0196 -0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9561 0.6784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0379 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8800 1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5831 -1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2627 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6496 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0322 1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9561 3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5664 2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5066 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0322 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8637 -2.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5871 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5098 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1727 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9420 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0276 -2.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6524 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4109 -1.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4109 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2877 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0266 0.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3996 -0.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0126 -1.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4802 0.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9609 0.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4947 0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7546 1.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7546 2.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3335 3.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5787 3.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8057 2.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6997 1.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5938 3.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4660 -3.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0255 3.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0255 4.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1487 4.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7245 -3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7444 -4.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6210 -4.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4666 -1.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6839 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5334 -2.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 25 2 3 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 2 3 0 0 0
+ 21 24 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+526538
+
+> <PUBCHEM_COMPOUND_CID>
+526538
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid (4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+(4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid (4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 13 3
+14 39 3
+17 25 1
+19 24 1
+9 12 3
+
+$$$$ +3713463
+ CDK 0331162006
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
+ 4.3022 -1.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9149 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7583 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5991 0.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4666 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5907 -1.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9910 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5688 -2.0118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5347 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2418 -1.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.0459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2418 -0.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8617 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2078 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8100 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 -0.1493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0171 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3677 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9626 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3495 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3836 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2870 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7478 -1.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2727 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0426 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4431 -0.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3001 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3469 0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 0.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2731 -0.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4184 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6609 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1946 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6777 -0.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9046 0.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0577 0.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9922 -2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6238 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8499 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0335 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2786 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8111 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2938 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8486 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 45 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 25 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 53 1 0 0 0 0
+ 6 16 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 23 2 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 27 2 3 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+3713463
+
+> <PUBCHEM_COMPOUND_CID>
+3713463
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+677
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+4-(1-hydroxyethyl)-6,7,14-trimethyl-4,7-bis(oxidanyl)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OCDRLZFZBHZTKQ-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+399.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.43546
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+134
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 3
+10 29 3
+13 17 3
+14 32 3
+18 39 3
+24 27 1
+
+$$$$ +4095226
+ CDK 0331162006
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -1.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2848 -1.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 -1.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3609 -0.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6922 -2.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 2.1520 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5981 -0.8932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -2.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9909 -2.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 -0.0784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.9498 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3325 1.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7194 1.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7535 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 2.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2711 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3583 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2369 -2.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8570 -3.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4769 -2.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6809 -1.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4539 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3009 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9833 -2.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 0.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -0.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7883 -0.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0308 -0.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5645 0.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 0.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 1.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0155 2.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4034 3.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6485 3.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6637 2.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 2.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 3.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 3.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6535 -0.4989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.7032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9202 0.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8504 0.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 18 2 3 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 18 28 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 24 2 3 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+4095226
+
+> <PUBCHEM_COMPOUND_CID>
+4095226
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+823
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADlThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(6,6,7,14-tetramethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid (4-ethenyl-6,6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) ester
+
+> <PUBCHEM_IUPAC_NAME>
+(4-ethenyl-6,6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[4-ethenyl-6,6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid (3,8,17-triketo-6,6,7,14-tetramethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H29NO7/c1-7-15-12-21(3,4)22(5,30-14(2)24)20(27)28-13-16-8-10-23(6)11-9-17(18(16)25)29-19(15)26/h7-8,12,17H,1,9-11,13H2,2-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZMAJIKNHOIKFQK-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.6
+
+> <PUBCHEM_EXACT_MASS>
+419.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+419.46816
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+419.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 3
+13 18 1
+16 41 3
+20 24 1
+
+$$$$ +5281726
+ CDK 0331162006
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 7.3960 -1.0635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5902 -1.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2030 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7547 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -1.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1140 0.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8680 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5299 -0.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.8680 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7639 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2507 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6376 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6716 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5751 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8856 -0.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 -0.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7065 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9490 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4827 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1624 0.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2889 0.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3654 -0.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2803 -2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9119 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1380 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3216 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5667 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5819 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1367 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15 1 1 1 0 0 0
+ 14 2 1 1 0 0 0
+ 2 29 1 0 0 0 0
+ 13 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 16 1 1 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 42 1 6 0 0 0
+ 21 23 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+M END
+> <cdk:Title>
+5281726
+
+> <PUBCHEM_COMPOUND_CID>
+5281726
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+783
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgIACAAADVfhgEYCCAMABgCIAqDSCAKAAAAgAAAACAFIA0gBBBYBoQQGUAAG4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloranylethyl]-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VGRSISYREBBIAL-XAHVSKGQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+459.165995
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H30ClNO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+459.9178
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)Cl)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+459.165995
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 1 5
+11 16 5
+14 2 5
+20 42 6
+13 3 5
+
+$$$$ +5284370
+ CDK 0331162006
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 3.6730 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2951 -0.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5050 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1465 0.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7729 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9469 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2248 -1.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9602 2.7610 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6390 -0.3700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5050 -0.8700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0363 0.5305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.9602 0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3429 1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7297 1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9318 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0363 3.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1124 0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0050 -1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6390 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2121 -0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7638 2.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1124 2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0050 -1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6673 3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5050 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5050 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0050 -3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1197 -0.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7986 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0411 0.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5749 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8347 1.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8347 2.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4934 -0.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4934 -1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3703 -1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4137 3.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6589 3.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6950 -2.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6505 -0.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6505 0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7737 0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9243 2.6948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1649 2.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6740 3.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1057 3.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1057 3.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2289 3.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1250 -2.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 0.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -0.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -1.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3850 -3.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3150 -4.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 26 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 20 1 6 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 31 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 22 2 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+5284370
+
+> <PUBCHEM_COMPOUND_CID>
+5284370
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+782
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,6R,7S,11Z)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LIEIOJNANXUNDT-WIOQBUNOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+405.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+405.44158
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+405.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+10 20 6
+11 31 6
+
+$$$$ +6324941
+ CDK 0331162006
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 5.1944 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8844 2.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1569 -1.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9742 -0.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0604 -2.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1519 2.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4772 -1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0808 2.7898 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3250 -1.1313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0661 -0.1654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8503 1.8659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2330 2.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1569 3.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1569 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4011 -1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4635 1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2330 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1002 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1910 -1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7732 0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4157 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0808 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6002 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7879 3.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8590 1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2705 -2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6088 0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1400 -3.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9057 0.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4744 2.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1521 3.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6183 2.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5343 3.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7795 3.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1638 -0.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8283 -1.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6383 -2.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9553 1.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9553 2.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7228 -0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2116 0.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2116 0.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3348 0.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9236 -0.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7957 -0.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5192 0.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2263 3.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2263 3.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3495 3.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3715 0.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5253 -3.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0591 -4.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7547 -3.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2373 2.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3853 1.5413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 26 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 20 1 1 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 22 2 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+6324941
+
+> <PUBCHEM_COMPOUND_CID>
+6324941
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+782
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4Z,6R,7S,11Z)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(4Z,6R,7S,11Z)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17?,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LIEIOJNANXUNDT-OVQQOYMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+405.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+405.44158
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1/C=C(\C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+405.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+10 20 5
+11 31 3
+
+$$$$ +6428023
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2848 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 -1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3609 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6922 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 2.0476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -1.9636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5981 -0.9977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 -0.1829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3325 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7194 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7535 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2711 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5247 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 0.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7883 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0308 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5645 0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 0.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4034 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6485 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0155 1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6637 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9155 -0.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0866 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7867 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9628 0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 27 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 6 0 0 0
+ 9 30 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 39 1 1 0 0 0
+ 16 18 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 25 2 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6428023
+
+> <PUBCHEM_COMPOUND_CID>
+6428023
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,4Z,6S,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-ZLGRCFMTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+14 39 5
+9 12 6
+
+$$$$ +6440206
+ CDK 0331162006
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
+ 6.7888 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2030 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7547 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2711 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0543 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8680 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8228 -0.8564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8569 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7120 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.8680 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2507 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6376 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6716 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5751 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8228 -0.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8725 0.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1131 -0.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5515 -1.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 -0.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7065 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9490 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4827 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9119 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1380 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3216 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5667 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5819 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1367 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 11 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 14 3 1 1 0 0 0
+ 3 26 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 25 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 26 2 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 16 1 1 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 17 1 1 0 0 0
+ 13 34 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 44 1 6 0 0 0
+ 21 23 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 30 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+6440206
+
+> <PUBCHEM_COMPOUND_CID>
+6440206
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+792
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,3'R,4R,6R,7R,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNNVXCSFOWGBQP-MWTIQZJTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+11 16 5
+13 17 5
+20 44 6
+14 3 5
+
+$$$$ +6440207
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2848 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 -1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3609 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6922 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 2.0476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -1.9636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5981 -0.9977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 -0.1829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3325 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7194 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7535 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2711 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8468 -0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 0.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7883 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0308 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5645 0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 0.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4034 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6485 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0155 1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6637 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4316 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2852 0.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4084 0.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4084 -0.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 27 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 1 0 0 0
+ 9 30 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 39 1 6 0 0 0
+ 16 18 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 25 2 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6440207
+
+> <PUBCHEM_COMPOUND_CID>
+6440207
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4E,6R,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-BPYQQJMWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+14 39 6
+9 12 5
+
+$$$$ +6440919
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 3.6730 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2951 -0.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5050 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7729 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1465 0.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9469 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2248 -1.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9602 2.7610 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6390 -0.3700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5050 -0.8700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.0363 0.5305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.9602 0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3429 1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0050 -1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9318 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2121 -0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6390 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7297 1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1124 0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0363 3.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0050 -1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7638 2.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1124 2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5050 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5050 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6673 3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0050 -3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1197 -0.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7986 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0411 0.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5749 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8347 1.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8347 2.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6950 -2.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4934 -0.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4934 -1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3703 -1.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6505 -0.6013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6505 0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7737 0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4137 3.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6589 3.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9243 2.6948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1649 2.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6740 3.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9799 -3.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9799 -2.2035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1057 3.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1057 3.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2289 3.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 -3.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6950 -4.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5419 -3.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 0.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -0.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -1.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 27 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 6 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 31 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 21 2 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6440919
+
+> <PUBCHEM_COMPOUND_CID>
+6440919
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethyl-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h7,11,13,17H,6,8-10,12H2,1-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OEMNKYLEGMAVOW-WIOQBUNOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1=CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC/C/1=C/[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+10 16 6
+11 31 6
+
+$$$$ +6440920
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2848 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 -1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3609 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6922 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 2.0476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -1.9636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5981 -0.9977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 -0.1829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3325 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7194 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7535 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2711 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5247 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 0.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7883 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0308 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5645 0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 0.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4034 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6485 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0155 1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6637 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9155 -0.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0866 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7867 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9628 0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 27 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 1 0 0 0
+ 9 30 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 39 1 6 0 0 0
+ 16 18 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 25 2 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6440920
+
+> <PUBCHEM_COMPOUND_CID>
+6440920
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-JNNPZHNTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+14 39 6
+9 12 5
+
+$$$$ +6440921
+ CDK 0331162006
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
+ 6.7888 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2030 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7547 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2711 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0543 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8680 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8228 -0.8564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8569 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.0459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7120 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.8680 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2507 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6376 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6716 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5751 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8228 -0.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8725 0.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1131 -0.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5515 -1.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 -0.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7065 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9490 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4827 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9119 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1380 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3216 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5667 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5819 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1367 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 14 3 1 6 0 0 0
+ 3 26 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 25 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 26 2 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 16 1 1 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 17 1 1 0 0 0
+ 13 34 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 44 1 6 0 0 0
+ 21 23 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 30 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+6440921
+
+> <PUBCHEM_COMPOUND_CID>
+6440921
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+792
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,3'R,6R,7S,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20+,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNNVXCSFOWGBQP-LJUHYIOWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 3
+11 16 5
+13 17 5
+20 44 6
+14 3 6
+
+$$$$ +6441405
+ CDK 0331162006
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5902 -1.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2030 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8871 0.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7547 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -1.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2791 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8680 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5299 -0.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.6558 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8680 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2507 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6376 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6716 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5751 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7312 -0.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 -0.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7065 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9658 -0.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1927 0.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3458 0.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9490 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4827 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2803 -2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9119 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1380 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0992 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3216 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5667 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5819 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1367 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 48 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 53 1 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 16 1 1 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 42 1 6 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+6441405
+
+> <PUBCHEM_COMPOUND_CID>
+6441405
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,6R,7R,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPJBVZKNLCGQHF-HOVRZMKWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+140
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 5
+11 16 5
+15 35 3
+13 2 3
+20 42 6
+
+$$$$ +6442432
+ CDK 0331162006
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 6.1079 -1.0635 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3022 -1.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9149 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7583 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4666 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5907 -1.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8259 0.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5688 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5347 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2418 -1.5635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2418 -0.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8617 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2078 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0171 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4758 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9626 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3495 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3836 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2870 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9699 -1.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2727 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0426 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7294 0.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3001 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1422 0.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2687 0.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1923 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4184 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6609 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1946 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8743 0.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0009 0.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0773 -0.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9922 -2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6238 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8499 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0335 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2786 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2938 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8486 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 12 2 1 6 0 0 0
+ 2 47 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 13 4 1 1 0 0 0
+ 4 48 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 25 1 0 0 0 0
+ 6 16 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 23 2 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 1 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 39 1 6 0 0 0
+ 20 22 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 27 2 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+M END
+> <cdk:Title>
+6442432
+
+> <PUBCHEM_COMPOUND_CID>
+6442432
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+681
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgIACAAADVfhgEYCCAMABgCIAqDSCAKAAAAgAAAACAFIA0gBBBYBoQQGUAAG4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-6,7,14-trimethyl-4,7-bis(oxidanyl)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H28ClNO7/c1-11-9-19(26,12(2)20)17(24)28-14-6-8-21(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,25-26H,6-10H2,1-4H3/b13-5-/t11-,12?,14-,18-,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OMHSMPLRLNEBIB-DZUVZQJCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+417.15543
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H28ClNO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+417.88112
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)Cl)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C)(C(C)Cl)O
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+417.15543
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 5
+14 32 3
+18 39 6
+12 2 6
+13 4 5
+
+$$$$ +10880125
+ CDK 0331162006
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 3.7172 0.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9655 -1.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7224 -1.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0544 1.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4963 -3.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3482 2.1310 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6411 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3482 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6411 0.4239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.0553 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3482 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3482 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0553 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7309 3.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7309 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1050 -2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0965 -2.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3311 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0422 1.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5087 2.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8113 2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5202 -0.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6542 1.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3653 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6281 0.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3037 2.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9682 3.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1581 3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1256 -1.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7580 -1.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7627 0.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4272 0.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2373 -0.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0156 -3.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7112 -2.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1774 -1.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 11 2 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+M END
+> <cdk:Title>
+10880125
+
+> <PUBCHEM_COMPOUND_CID>
+10880125
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+402
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADBThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgABBYAoQQGEAAG4ACIIYPUQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4R,6Z)-4-acetoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(4R,6Z)-4-acetyloxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4R,6Z)-4-acetyloxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4R,6Z)-4-acetyloxy-1-methyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(4R,6Z)-4-acetoxy-5-keto-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H19NO5/c1-9(15)18-8-11-4-6-14(3)7-5-12(13(11)17)19-10(2)16/h4,12H,5-8H2,1-3H3/b11-4-/t12-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XGRHQDJECKKFTJ-CSXHZRMWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+269.126323
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H19NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+269.29366
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1=CCN(CCC(C1=O)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC/C/1=C/CN(CC[C@H](C1=O)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+72.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+269.126323
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+
+$$$$ +11111309
+ CDK 0331162006
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 5.5650 0.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5701 -1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8133 -1.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1960 2.3268 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4889 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4889 0.6197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1960 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9031 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1960 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1960 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9031 0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5787 3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5787 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7716 0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8478 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9528 -2.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0544 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7172 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9442 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1305 0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7934 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3269 -3.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5530 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3184 -3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5444 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9271 -2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1789 2.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8900 1.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7821 1.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3564 2.9256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6590 2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5020 1.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2131 2.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4759 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1515 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8159 3.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0059 3.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9734 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6057 -1.6307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2288 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4385 1.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3475 -2.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9798 -2.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1353 1.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2091 -0.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6386 1.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7124 -1.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9495 -3.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3157 -0.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4272 -0.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5556 -3.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9219 -1.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5418 -2.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 9 2 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 28 1 0 0 0 0
+ 5 29 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 30 1 0 0 0 0
+ 7 31 1 0 0 0 0
+ 7 32 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 33 1 0 0 0 0
+ 8 34 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 18 46 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+11111309
+
+> <PUBCHEM_COMPOUND_CID>
+11111309
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+478
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAQAAABQAAAHgAAAAAADBThmAYyAIMABACIAqBSAAKCAAAgAAAIiAFICMgIJjaAsRyGMAAm4AGIqYfUwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(6Z)-4-benzyloxy-6-(benzyloxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_NAME>
+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(6Z)-4-benzoxy-6-(benzoxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H27NO3/c1-24-14-12-21(18-26-16-19-8-4-2-5-9-19)23(25)22(13-15-24)27-17-20-10-6-3-7-11-20/h2-12,22H,13-18H2,1H3/b21-12-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PSMVQZFPMODBHB-MTJSOVHGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+365.199094
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H27NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.46538
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CN1CCC(C(=O)C(=CC1)COCC2=CC=CC=C2)OCC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CN1CCC(C(=O)/C(=C\C1)/COCC2=CC=CC=C2)OCC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.199094
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 17 8
+15 18 8
+17 20 8
+18 21 8
+19 22 8
+19 23 8
+20 24 8
+21 24 8
+22 25 8
+23 26 8
+25 27 8
+26 27 8
+6 30 3
+
+$$$$ +12304138
+ CDK 0331162006
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
+ 4.7979 1.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1597 -2.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3120 -1.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1385 1.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8637 -2.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 -0.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9942 2.2520 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3801 -0.5861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6730 0.1210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6390 -1.5520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7222 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9318 1.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6503 -1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4483 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6049 -1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7638 1.3281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1465 2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0704 2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1465 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0704 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3292 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3769 1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9942 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7014 2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9996 -0.6131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2346 0.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3048 0.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9342 0.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1396 0.5657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5572 -1.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0373 -1.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7434 -2.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8494 -0.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2878 -1.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0472 -1.2642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 1.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 1.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 0.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4385 2.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0656 2.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5318 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4824 -2.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4478 3.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6929 3.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4468 -1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9334 -0.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8688 0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8688 1.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4326 -0.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1398 2.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1398 3.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2630 3.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 45 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 13 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 42 1 1 0 0 0
+ 19 20 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 25 2 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M END
+> <cdk:Title>
+12304138
+
+> <PUBCHEM_COMPOUND_CID>
+12304138
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+613
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPebhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,10Z)-6-hydroxy-4-isopropyl-5,6,13-trimethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,10Z)-6-hydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,10Z)-6-hydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,10Z)-5,6,13-trimethyl-6-oxidanyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,10Z)-6-hydroxy-4-isopropyl-5,6,13-trimethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO6/c1-11(2)15-12(3)19(4,24)18(23)25-10-13-6-8-20(5)9-7-14(16(13)21)26-17(15)22/h6,11-12,14-15,24H,7-10H2,1-5H3/b13-6-/t12?,14-,15?,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MODJNYOZJNBECF-RFKTUILYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+367.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+367.43666
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)C1(C)O)C)C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+367.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 42 5
+10 2 3
+8 12 3
+9 11 3
+
+$$$$ +14313730
+ CDK 0331162006
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 6.9967 -1.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7583 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0444 2.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0728 -0.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2759 -1.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4041 -2.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6618 1.9392 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0444 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 -2.0720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.6618 0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7379 -0.2913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.7379 2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5347 -2.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4313 1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8140 0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8140 1.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5856 2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8617 -2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2418 -1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8100 -0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0171 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4654 1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2078 -1.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2366 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5363 0.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5363 1.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9699 -1.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7427 -0.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2765 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5002 -0.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1153 2.8137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3604 2.8137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2727 -2.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0426 -2.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3756 2.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8229 1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1584 2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3484 2.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -2.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -3.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3001 -3.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3469 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2731 -0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7274 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9575 1.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6274 -0.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7985 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4986 0.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6747 0.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 12 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 25 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 20 1 1 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 33 1 6 0 0 0
+ 14 18 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 24 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M CHG 1 4 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+14313730
+
+> <PUBCHEM_COMPOUND_CID>
+14313730
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+698
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAECAAADVThgAYCCAMQBgCIAqDSCAKAAAAgAAAgCAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-6,7,14-trimethyl-14-oxidanidyl-7-oxidanyl-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-5-13-10-12(2)19(3,24)18(23)26-11-14-6-8-20(4,25)9-7-15(16(14)21)27-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-,20?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RWDHULWQIQFQPE-SXSXMYPRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CC[N+](CCC(C2=O)OC1=O)(C)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/C[N+](CC[C@H](C2=O)OC1=O)(C)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 20 5
+13 33 6
+12 3 5
+8 4 3
+
+$$$$ +21606532
+ CDK 0331162006
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0816 -2.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2848 -0.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 -0.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3609 0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6922 -1.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 1.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4086 -2.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 3.1009 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -0.9102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5981 0.0557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8228 -1.1690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1498 -1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 0.8705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.9498 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3325 2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7194 2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7535 2.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 3.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2711 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 3.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3745 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5247 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6334 -3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -1.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3844 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -1.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -2.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 0.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7883 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0308 0.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5645 1.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 1.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 2.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0155 2.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 2.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4034 3.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6485 3.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9155 1.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6637 3.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 3.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 4.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 4.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0866 0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7867 1.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9628 1.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0345 -3.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7938 -4.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2322 -3.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 28 1 0 0 0 0
+ 13 2 1 1 0 0 0
+ 2 30 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 28 2 0 0 0 0
+ 9 30 2 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 6 0 0 0
+ 11 34 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 26 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 42 1 6 0 0 0
+ 19 20 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 27 2 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 31 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 32 1 0 0 0 0
+ 29 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 31 56 1 0 0 0 0
+ 31 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+M END
+> <cdk:Title>
+21606532
+
+> <PUBCHEM_COMPOUND_CID>
+21606532
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+890
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPebBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,5S,6S,7S,11Z)-7-acetoxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,5S,6S,7S,11Z)-7-acetoxy-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO9/c1-7-17-20(31-14(3)25)13(2)23(5,33-15(4)26)22(29)30-12-16-8-10-24(6)11-9-18(19(16)27)32-21(17)28/h7-8,13,18,20H,9-12H2,1-6H3/b16-8-,17-7-/t13-,18+,20-,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AXKQLQXZIOIGKA-QJLOSVKLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+465.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+465.49354
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/[C@H]([C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+465.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 14 6
+18 42 6
+13 2 5
+
+$$$$ +21627985
+ CDK 0331162006
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5902 -1.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2030 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8871 0.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7547 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -1.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2791 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8680 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5299 -0.5635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.6558 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8680 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2507 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6376 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6716 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5751 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9473 -0.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 -0.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7065 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9658 -0.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1927 0.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3458 0.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9490 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4827 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2803 -2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9119 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1380 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0992 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3216 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5667 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5819 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1367 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14 1 1 1 0 0 0
+ 1 29 1 0 0 0 0
+ 13 2 1 1 0 0 0
+ 2 48 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 53 1 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 16 1 1 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 42 1 6 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+21627985
+
+> <PUBCHEM_COMPOUND_CID>
+21627985
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4S,6R,7R,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPJBVZKNLCGQHF-BEZRETPRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+140
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 5
+11 16 5
+13 2 5
+20 42 6
+15 5 3
+
+$$$$ +89233061
+ CDK 0331162006
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 11.3315 -3.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7642 -0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7985 -0.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5724 -1.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7934 1.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0417 -0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 3.2844 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.5382 -2.4235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4076 -3.4150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.5467 -2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1640 -1.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.1469 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1726 -1.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7989 -4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7728 -0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0421 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3031 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1812 -1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8070 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7172 1.5773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7172 2.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4243 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4243 3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1314 1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1314 2.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8070 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7851 -3.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9414 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5738 -2.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7787 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5658 -2.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6698 -1.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3070 -3.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4214 -4.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2908 -4.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2647 -0.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1502 -0.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2809 -0.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9178 -0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3840 0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6884 -0.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4274 -2.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9611 -2.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6568 -2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1417 -0.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2017 -0.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8341 -0.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2017 1.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4072 3.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1184 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5848 3.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8874 3.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7042 1.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7303 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4414 3.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3798 3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0443 4.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2342 4.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3774 2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5081 2.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6226 1.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 47 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 21 5 1 6 0 0 0
+ 5 28 1 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 24 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 7 27 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 12 1 6 0 0 0
+ 9 14 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 15 1 1 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 16 45 1 0 0 0 0
+ 16 46 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 19 49 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 28 61 1 0 0 0 0
+ 28 62 1 0 0 0 0
+ 28 63 1 0 0 0 0
+M END
+> <cdk:Title>
+89233061
+
+> <PUBCHEM_COMPOUND_CID>
+89233061
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+616
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAAD1ThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-oxiran-2-yl]-2,2,3-trimethyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-2-oxiranyl]-2,2,3-trimethylbutanoic acid [(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2,3-trimethylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4R,6Z)-4-methoxy-1-methyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-oxiran-2-yl]-2,2,3-trimethyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(3S)-2,2,3-trimethyl-4-[(2S)-3-methyl-2-methylol-oxiran-2-yl]butyric acid [(4R,6Z)-5-keto-4-methoxy-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H35NO6/c1-14(11-21(13-23)15(2)28-21)20(3,4)19(25)27-12-16-7-9-22(5)10-8-17(26-6)18(16)24/h7,14-15,17,23H,8-13H2,1-6H3/b16-7-/t14-,15?,17+,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CKYHJJCMFIYJTJ-STGNVAAESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+397.246438
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H35NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+397.5057
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(O1)(CC(C)C(C)(C)C(=O)OCC2=CCN(CCC(C2=O)OC)C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1[C@](O1)(C[C@H](C)C(C)(C)C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC)C)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+88.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+397.246438
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 15 5
+21 5 6
+8 12 6
+9 14 3
+
+$$$$ +91746989
+ CDK 0331162006
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
+ 6.7888 -0.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2848 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6922 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3014 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1362 0.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 2.0476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8228 -0.8082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8569 -1.9636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5981 -0.9977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7120 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 -0.1829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.9498 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3325 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7194 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7535 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8228 -0.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8725 0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1131 -0.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5515 -1.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 0.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7883 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0308 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5645 0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 0.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0155 1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4034 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6485 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6637 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 11 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 14 3 1 6 0 0 0
+ 3 26 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 25 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 26 2 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 16 1 6 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 17 1 1 0 0 0
+ 13 34 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 44 1 1 0 0 0
+ 21 23 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 30 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+91746989
+
+> <PUBCHEM_COMPOUND_CID>
+91746989
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+792
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,3'S,4R,6R,7S,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13+,16+,20+,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RNNVXCSFOWGBQP-QJQPTZTOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2([C@@H](O2)C)C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+112
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+11 16 6
+13 17 5
+20 44 5
+14 3 6
+
+$$$$ +91747000
+ CDK 0331162006
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
+ 3.6730 -0.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2944 -2.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0668 0.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1212 -2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8284 1.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4228 -1.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7944 1.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1770 0.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4483 0.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8205 -3.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7319 3.2857 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0872 -0.4666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0872 -0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7944 -1.1737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3801 0.2405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1365 -2.1134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7046 -1.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7603 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4142 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0872 0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8080 1.0552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4936 -2.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7319 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1146 2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8841 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5015 2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5355 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8080 3.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8841 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4632 -3.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4390 3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4480 -3.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4792 -0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6242 -0.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9268 0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5350 -1.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1318 -1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4673 -1.9633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2774 -1.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5747 1.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 0.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2538 -0.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5704 0.6793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0187 -2.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0951 -3.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9686 -3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6743 -2.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8128 0.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3466 1.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6065 1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6065 2.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7976 3.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0277 2.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1854 4.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4306 4.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4457 3.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8774 3.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8774 4.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0006 4.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 -0.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5616 -1.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4384 -1.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3404 -4.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0586 -3.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5557 -2.7898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15 1 1 6 0 0 0
+ 1 30 1 0 0 0 0
+ 14 2 1 1 0 0 0
+ 2 49 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 31 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 5 27 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 20 2 0 0 0 0
+ 8 25 2 0 0 0 0
+ 9 30 2 0 0 0 0
+ 10 31 2 0 0 0 0
+ 11 24 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 17 1 6 0 0 0
+ 12 35 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 45 1 1 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 31 34 1 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+ 34 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+M END
+> <cdk:Title>
+91747000
+
+> <PUBCHEM_COMPOUND_CID>
+91747000
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+883
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+1-[(1S,4R,6S,7S,11Z)-7-acetoxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid 1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid 1-[(1S,4R,6S,7S,11Z)-7-acetoxy-4-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H33NO10/c1-13-11-23(30,14(2)32-15(3)25)21(29)33-18-8-10-24(6)9-7-17(19(18)27)12-31-20(28)22(13,5)34-16(4)26/h7,13-14,18,30H,8-12H2,1-6H3/b17-7-/t13-,14?,18-,22-,23+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IVVHMCWHYZBIAK-LORUQHEYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+483.210446
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H33NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+483.50882
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C[C@](C(=O)O[C@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+146
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+483.210446
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 1 6
+12 17 6
+16 22 3
+14 2 5
+21 45 5
+
+$$$$ +91747001
+ CDK 0331162006
+
+ 62 63 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5902 -1.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2848 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8871 0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6922 -2.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8788 -1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3610 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 2.0476 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8569 -1.9636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5981 -0.9977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5299 -0.5153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 -0.1829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7515 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9498 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3325 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7194 1.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7535 1.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0260 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1021 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5608 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3307 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9473 -0.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 0.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7883 -0.5588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9636 -0.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3341 0.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5395 0.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0308 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5645 0.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2803 -2.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 0.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8244 1.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0155 1.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2456 1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0992 0.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4034 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6485 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6637 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 2.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0954 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2185 3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14 1 1 6 0 0 0
+ 1 29 1 0 0 0 0
+ 13 2 1 6 0 0 0
+ 2 48 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 15 5 1 1 0 0 0
+ 5 53 1 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 24 2 0 0 0 0
+ 9 29 2 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 16 1 6 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 42 1 1 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+91747001
+
+> <PUBCHEM_COMPOUND_CID>
+91747001
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+779
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,4R,6S,7S,11Z)-6,7,14-trimethyl-4-oxidanyl-4-[(1S)-1-oxidanylethyl]-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MPJBVZKNLCGQHF-KRCXDFLOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+441.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.47214
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C[C@](C(=O)O[C@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)([C@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+140
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 6
+11 16 6
+13 2 6
+20 42 5
+15 5 5
+
+$$$$ +91753267
+ CDK 0331162006
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 6.6221 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5622 0.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1122 -0.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4432 0.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2871 2.1608 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9318 -1.6432 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.6773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8978 -1.9020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2247 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3633 -0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6049 -1.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6325 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1566 -2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2871 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6698 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0567 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3633 2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0908 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4394 2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9942 2.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0923 -2.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4966 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7863 -1.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7863 -2.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6632 -2.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1256 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4578 -1.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2274 -1.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8072 -0.3641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3681 -0.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9018 0.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5577 -3.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3171 -3.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7555 -2.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1617 0.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1617 1.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7407 3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9858 3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4008 2.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6524 1.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9942 0.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0010 2.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4326 2.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4326 3.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5558 3.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 45 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 13 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 12 30 1 1 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91753267
+
+> <PUBCHEM_COMPOUND_CID>
+91753267
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+571
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPeZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1S,10Z)-4,5,6,13-tetramethyl-6-oxidanyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H25NO6/c1-10-11(2)17(3,22)16(21)23-9-12-5-7-18(4)8-6-13(14(12)19)24-15(10)20/h5,10-11,13,22H,6-9H2,1-4H3/b12-5-/t10?,11?,13-,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FOABCWZGJMZLSP-VFGDNGNNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+339.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.3835
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(C(C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 15 3
+12 30 5
+9 2 3
+8 11 3
+
+$$$$ +91753269
+ CDK 0331162006
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 3.1830 -1.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3984 -0.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3516 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1073 -3.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4177 -2.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8236 0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3785 2.6164 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9084 -1.5571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2049 -0.8536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8814 -1.7650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0578 -2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4308 -2.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2094 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9970 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8110 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4546 0.3860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3785 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7612 1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5307 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1480 1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1547 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4546 2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5307 2.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0856 3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2046 -1.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1681 -2.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8861 -2.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1347 -2.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9755 -2.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1510 -0.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5921 -1.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2677 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1477 -0.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4594 0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9932 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2530 1.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2530 2.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3233 2.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3638 1.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8320 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0772 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0923 3.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5240 2.8851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5240 3.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6472 3.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 12 2 0 0 0 0
+ 5 15 2 0 0 0 0
+ 6 16 2 0 0 0 0
+ 7 20 2 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 34 1 1 0 0 0
+ 18 19 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+M END
+> <cdk:Title>
+91753269
+
+> <PUBCHEM_COMPOUND_CID>
+91753269
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+670
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYIoQQGEAAH4ACKIYPeZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H21NO7/c1-9-12-14(20)24-11-5-7-18(3)6-4-10(13(11)19)8-23-16(22)17(9,2)25-15(12)21/h4,9,11-12H,5-8H2,1-3H3/b10-4-/t9?,11-,12?,17?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LMDYPJAYQRYLOD-OUEBUOSRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+351.131802
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H21NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.35114
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C2C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(OC2=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C2C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(OC2=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.131802
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 3
+11 16 3
+17 34 5
+9 13 3
+
+$$$$ +91753273
+ CDK 0331162006
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 2.3100 -1.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9149 -1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7583 0.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2759 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9910 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4666 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5799 2.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5688 -2.0118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3100 -1.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5347 -2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 -0.1493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.5799 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8617 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9626 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2418 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0171 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3495 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3836 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7322 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2078 -1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2870 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4915 -0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9699 -1.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2727 -2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0426 -2.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4184 -0.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6609 -0.3813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1946 0.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -2.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4233 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3001 -3.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 0.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4545 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1422 0.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2687 0.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1923 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0335 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2786 2.9557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6238 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8499 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2938 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1435 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7255 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8486 3.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8472 0.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9837 0.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1359 -0.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 46 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 6 0 0 0
+ 8 27 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 30 1 1 0 0 0
+ 12 15 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 24 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91753273
+
+> <PUBCHEM_COMPOUND_CID>
+91753273
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+652
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-6,7,14-trimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HPDHKHMHQGCNPE-MGFUESKGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+365.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+365.42078
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+365.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+11 30 5
+8 13 6
+
+$$$$ +91753275
+ CDK 0331162006
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 3.1830 -1.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3984 -0.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3516 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1073 -3.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4177 -2.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8236 0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3785 2.6164 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9084 -1.5571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8814 -1.7650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2049 -0.8536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8045 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0578 -2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3416 -2.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8110 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2094 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9970 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9026 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4546 0.3860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3785 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5307 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1547 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1480 1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7612 1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4546 2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5307 2.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0856 3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3653 -1.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4216 -0.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9712 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8308 -2.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9902 -2.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8524 -2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1510 -0.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5921 -1.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2677 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1704 0.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3434 -0.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6348 -0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1477 -0.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4594 0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9932 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3233 2.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3638 1.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2530 1.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2530 2.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8320 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0772 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0923 3.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5240 2.8851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5240 3.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6472 3.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 13 2 0 0 0 0
+ 5 15 2 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 14 1 1 0 0 0
+ 9 28 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 18 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 40 1 1 0 0 0
+ 20 24 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+M END
+> <cdk:Title>
+91753275
+
+> <PUBCHEM_COMPOUND_CID>
+91753275
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAQAAAAAAAAHgAAAAAAD1ThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYIoQQGEAAH4ACKIYPebggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO7/c1-5-19-11(2)18(3,27-17(19)24)15(22)25-10-12-6-8-20(4)9-7-13(14(12)21)26-16(19)23/h6,11,13H,5,7-10H2,1-4H3/b12-6-/t11-,13-,18?,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DEVNDOKWQVKIND-IRFFRYRHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+379.163102
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.4043
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC12C(C(C(=O)OCC3=CCN(CCC(C3=O)OC1=O)C)(OC2=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC12[C@H](C(C(=O)OC/C/3=C/CN(CC[C@@H](C3=O)OC1=O)C)(OC2=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.163102
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 3
+11 16 3
+19 40 5
+9 14 5
+
+$$$$ +100925969
+ CDK 0331162006
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
+ 3.7320 -1.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2030 -1.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0464 0.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5640 -1.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2791 -0.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3583 0.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7547 -2.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8680 2.1218 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5981 -1.0052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8569 -1.9712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.9441 -0.1087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.8680 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2507 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8228 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1498 -2.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3052 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6376 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5299 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9441 2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6716 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0203 2.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2711 -0.5570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4958 -1.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5751 2.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6975 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0174 -2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7065 -0.4846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9490 -0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4827 0.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7426 1.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9833 -2.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 0.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 -0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -2.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7114 -3.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5882 -3.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3216 2.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5667 2.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9119 2.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1380 1.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5819 2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8888 -0.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 2.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0135 3.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1367 3.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2054 0.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3419 0.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1897 -0.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0026 0.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -0.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.8152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -2.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 29 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 25 1 0 0 0 0
+ 6 56 1 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 29 2 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 12 32 1 6 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 20 2 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 26 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+ 30 59 1 0 0 0 0
+M END
+> <cdk:Title>
+100925969
+
+> <PUBCHEM_COMPOUND_CID>
+100925969
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACKMYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO8/c1-12-10-16(13(2)23)19(26)29-17-7-9-22(5)8-6-15(18(17)25)11-28-20(27)21(12,4)30-14(3)24/h6,10,12-13,17,23H,7-9,11H2,1-5H3/b15-6-,16-10+/t12-,13?,17+,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BQKWXYCVRJKXIH-CCYMPKBISA-N
+
+> <PUBCHEM_EXACT_MASS>
+423.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+423.45686
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1/C=C(/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)\C(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+423.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+11 17 6
+12 32 6
+25 6 3
+
+$$$$ +101057317
+ CDK 0331162006
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
+ 9.2273 -0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0378 1.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0026 -2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1401 0.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5202 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7488 0.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3648 2.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 -2.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7109 1.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -1.4570 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4861 0.0820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.2273 -0.8839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.7790 0.7891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4521 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7273 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8131 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2614 -1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8812 0.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8898 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0964 -0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3595 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4900 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0666 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5747 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5543 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7273 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0038 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7096 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7273 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2626 2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6466 0.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3406 1.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6125 -0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0509 0.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2916 0.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1904 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0373 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2642 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4090 0.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1271 0.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3979 0.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 0.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4818 -0.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5727 -2.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3710 -3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0019 -2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6556 -2.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1158 -0.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7266 -2.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -1.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 -2.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1107 -1.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8700 -1.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3084 -0.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7273 -2.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3473 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7273 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8615 2.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4231 3.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6637 3.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 28 1 0 0 0 0
+ 13 2 1 1 0 0 0
+ 2 30 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 2 0 0 0 0
+ 8 28 2 0 0 0 0
+ 9 30 2 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 6 0 0 0
+ 11 34 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 26 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 42 1 1 0 0 0
+ 19 20 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 27 2 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 31 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 32 1 0 0 0 0
+ 29 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 31 56 1 0 0 0 0
+ 31 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 33 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+M END
+> <cdk:Title>
+101057317
+
+> <PUBCHEM_COMPOUND_CID>
+101057317
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+890
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPebBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,4E,5S,6S,7S,11E)-7-acetoxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,4E,5S,6S,7S,11E)-7-acetoxy-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO9/c1-7-17-20(31-14(3)25)13(2)23(5,33-15(4)26)22(29)30-12-16-8-10-24(6)11-9-18(19(16)27)32-21(17)28/h7-8,13,18,20H,9-12H2,1-6H3/b16-8+,17-7+/t13-,18-,20-,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AXKQLQXZIOIGKA-NKRHQRIGSA-N
+
+> <PUBCHEM_EXACT_MASS>
+465.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+465.49354
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1C(C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\[C@H]([C@@H]([C@](C(=O)OC/C/2=C\CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+465.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 14 6
+18 42 5
+13 2 5
+
+$$$$ +101096098
+ CDK 0331162006
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 8.6853 -1.5770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1401 0.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0543 -2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1971 -0.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6853 -2.5770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5884 2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3481 0.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -1.5392 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7614 -1.1944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.0543 -0.4872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8812 -0.0695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8898 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0964 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3595 -1.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5547 -0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5747 -2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4900 -0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3131 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7614 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0884 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0666 -2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8131 1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8472 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4786 -0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4219 2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4025 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0392 3.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8938 -1.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4893 0.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1271 0.6338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3979 0.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4818 -0.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9322 -1.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0466 -0.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1773 -0.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0019 -2.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6556 -2.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9278 0.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9279 -0.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4895 -0.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2488 -1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4987 -2.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3951 -2.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7266 -3.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -1.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 -2.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0366 2.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1652 -1.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9753 -1.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6398 -0.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4166 3.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4245 3.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 22 2 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 18 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+101096098
+
+> <PUBCHEM_COMPOUND_CID>
+101096098
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+782
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(4Z,11E)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(4Z,11E)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LIEIOJNANXUNDT-FDUMNAJNSA-N
+
+> <PUBCHEM_EXACT_MASS>
+405.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+405.44158
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1/C=C(\C(=O)OC2CCN(C/C=C(/C2=O)\COC(=O)C1(C)OC(=O)C)C)/C=C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+405.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 20 3
+11 12 3
+9 15 3
+
+$$$$ +101297578
+ CDK 0331162006
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 5.1401 1.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0026 -1.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9344 -1.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7488 0.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5202 0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3648 2.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -1.0688 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4861 0.4702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8812 0.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8898 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0964 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7790 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2273 -0.4957 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4900 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5747 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3595 -1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8131 0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4521 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0666 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2614 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 1.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5543 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7096 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6466 1.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4090 1.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1271 1.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3979 0.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 0.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4818 -0.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2869 1.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5170 1.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8262 -0.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0019 -2.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6556 -2.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6125 0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0509 0.8895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2916 1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7266 -2.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5727 -2.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3710 -2.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -0.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -1.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 -1.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1158 -0.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5333 -1.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1107 -0.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8700 -1.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3084 -0.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 47 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 24 2 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+101297578
+
+> <PUBCHEM_COMPOUND_CID>
+101297578
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+609
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADRThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAG4ACLIYPcbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4E,11E)-4-ethylidene-6,14-dimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-12-9-11(2)15(20)18(23)24-10-13-5-7-19(3)8-6-14(16(13)21)25-17(12)22/h4-5,11,14-15,20H,6-10H2,1-3H3/b12-4+,13-5+/t11?,14-,15?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SBCVZQRQMVMRIC-JHEBOSOFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 3 3
+8 18 3
+9 27 6
+
+$$$$ +101360988
+ CDK 0331162006
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 9.2273 -0.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0026 -1.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1401 1.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5202 0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7488 0.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3648 2.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2274 -2.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -1.0688 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4861 0.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.2273 -0.4957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7790 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4521 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7273 -1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8812 0.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.2614 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8898 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8131 0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0964 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3595 -1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4900 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5747 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0666 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 1.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5543 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7273 -1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9747 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7273 -1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6466 1.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2869 1.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5170 1.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6125 0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0509 0.8895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2916 1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1904 -1.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0373 -1.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2642 -1.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4090 1.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1271 1.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3979 0.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 0.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4818 -0.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0019 -2.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6556 -2.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5727 -2.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3710 -2.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7266 -2.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6083 -0.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -0.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -1.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 -1.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8143 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3758 -0.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1352 -0.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7273 -1.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3473 -1.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7273 -0.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 27 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 1 0 0 0
+ 9 30 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 20 1 0 0 0 0
+ 14 39 1 6 0 0 0
+ 16 18 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 25 2 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+101360988
+
+> <PUBCHEM_COMPOUND_CID>
+101360988
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+754
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,4Z,6R,7R,11E)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7+/t13-,17-,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZOIAVVNLMDKOIV-BGLLDNMKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+407.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+407.45746
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+99.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+407.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+14 39 6
+9 12 5
+
+$$$$ +101543954
+ CDK 0331162006
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 5.9467 3.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4070 3.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6129 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7737 1.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1018 0.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3484 0.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3809 0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8809 -2.5675 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2396 2.5675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1056 2.0675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9808 3.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2396 2.5675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9717 2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1056 1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0038 3.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7396 1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8377 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9717 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7469 -0.3893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1419 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5149 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8809 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0149 -0.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7812 -2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6199 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9806 -2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8809 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6426 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0348 4.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3632 3.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9717 1.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6064 3.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8577 4.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4013 3.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5917 3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9717 4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3517 3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5277 1.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3746 1.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1477 2.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8515 2.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1146 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6403 -1.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6259 -0.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9779 0.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0765 0.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8670 -2.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3967 -2.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3651 -2.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8948 -2.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2609 -3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8809 -4.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5009 -3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 11 1 0 0 0 0
+ 12 2 1 6 0 0 0
+ 2 41 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 5 14 2 0 0 0 0
+ 6 16 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 13 1 1 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 42 1 1 0 0 0
+ 20 24 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <cdk:Title>
+101543954
+
+> <PUBCHEM_COMPOUND_CID>
+101543954
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+688
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPebhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4R,5S,6R,10Z)-6-hydroxy-4-isopropyl-6,13-dimethyl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4R,5S,6R,10Z)-6-hydroxy-6,13-dimethyl-4-propan-2-ylspiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4R,5S,6R,10Z)-6-hydroxy-6,13-dimethyl-4-propan-2-ylspiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4R,5S,6R,10Z)-6,13-dimethyl-6-oxidanyl-4-propan-2-yl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4R,5S,6R,10Z)-6-hydroxy-4-isopropyl-6,13-dimethyl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H27NO7/c1-11(2)14-16(22)27-13-6-8-20(4)7-5-12(15(13)21)9-25-17(23)18(3,24)19(14)10-26-19/h5,11,13-14,24H,6-10H2,1-4H3/b12-5-/t13-,14+,18+,19-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UHPZGLQFPMMLRZ-UOQWQQDYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.3
+
+> <PUBCHEM_EXACT_MASS>
+381.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+381.42018
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN(CC=C(C2=O)COC(=O)C(C13CO3)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@H]1C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]([C@@]13CO3)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+106
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+381.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+10 13 5
+19 42 5
+12 2 6
+
+$$$$ +102059844
+ CDK 0331162006
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
+ 7.8279 0.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1401 1.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1233 -1.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0325 -1.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5167 -0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4562 2.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2042 0.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7488 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -1.0036 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.5161 0.4236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.8090 1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8430 0.8719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.2573 -0.5423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3430 0.0059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4820 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1359 1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2573 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8812 0.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.2913 -0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8898 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0628 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0964 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4900 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3595 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0666 -2.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5747 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6766 1.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3168 1.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5470 1.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9536 -0.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6425 0.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0809 0.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3215 1.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6373 -1.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2573 -2.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8773 -1.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4090 1.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1271 1.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3979 0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1705 0.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 0.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9551 -0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3648 1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 0.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4818 -0.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6602 -0.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5587 -2.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3286 -2.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0019 -2.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6556 -2.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0418 -1.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7266 -2.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -0.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -1.4229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 -1.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 45 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 13 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 25 1 0 0 0 0
+ 14 5 1 6 0 0 0
+ 5 53 1 0 0 0 0
+ 6 16 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 23 2 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 1 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 39 1 6 0 0 0
+ 20 22 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 27 2 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+102059844
+
+> <PUBCHEM_COMPOUND_CID>
+102059844
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+677
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,4S,6R,7R,11E)-6,7,14-trimethyl-4,7-bis(oxidanyl)-4-[(1R)-1-oxidanylethyl]-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3/b13-5+/t11-,12-,14-,18-,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OCDRLZFZBHZTKQ-HDOUFLNPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+399.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.43546
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(/C2=O)\COC(=O)[C@]1(C)O)C)([C@@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+134
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 5
+10 15 5
+18 39 6
+13 3 5
+14 5 6
+
+$$$$ +102496937
+ CDK 0331162006
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 5.4476 -0.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5816 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0402 -3.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8495 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3136 -1.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1796 1.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7669 2.2874 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7155 -1.0517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5816 -1.5517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9785 -1.7188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3836 -2.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3723 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8495 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4476 -2.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7155 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4476 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3136 0.4483 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5816 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2844 0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4476 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3136 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8897 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0234 2.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9895 2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6329 2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5890 -2.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7940 -2.8183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5124 -3.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1595 -0.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3126 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5395 -1.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1376 -2.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9845 -2.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7576 -1.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1279 -0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3933 -1.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8721 -2.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5059 -0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3695 2.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9710 1.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1908 -0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8530 0.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2617 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4644 1.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7032 3.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4784 3.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7459 3.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9429 2.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1699 3.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3229 3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 12 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 1 0 0 0
+ 8 15 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 1 0 0 0
+ 9 17 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 16 1 1 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+102496937
+
+> <PUBCHEM_COMPOUND_CID>
+102496937
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+713
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAQAACQAAAAHgAAAAAADxThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgABBYIoQQGEAAG4ACIIYPfznCvgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H25NO6/c1-11-9-14(21)19(3)17(24)26-13-6-8-20(4)7-5-12(15(13)22)10-25-16(23)18(11,19)2/h5,11,13H,6-10H2,1-4H3/b12-5-/t11-,13?,18-,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FLBKHRHEIDCQSK-ZIWUDARMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+363.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+363.4049
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)C2(C1(C(=O)OCC3=CCN(CCC(C3=O)OC2=O)C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(=O)[C@@]2([C@]1(C(=O)OC/C/3=C/CN(CCC(C3=O)OC2=O)C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+363.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 16 5
+18 20 3
+8 13 5
+9 14 5
+
+$$$$ +102502161
+ CDK 0331162006
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
+ 11.0300 3.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8369 1.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7406 2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4628 0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4970 0.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2709 1.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4919 -1.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7402 0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1229 -3.2844 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 10.2367 2.4235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.1062 3.4150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.2452 2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8626 1.3691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.8711 1.2386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4974 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8455 1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4713 0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0016 0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8797 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4457 0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5056 0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1229 -0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -2.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4158 -1.5773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1229 -3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1229 -0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8300 -2.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8300 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5056 -4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4836 3.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2723 2.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6400 2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6253 0.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9893 4.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1200 4.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0055 3.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9794 0.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8488 0.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9632 0.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3870 0.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0826 -0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6163 0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2325 2.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9538 0.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8231 0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9375 1.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5326 0.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9002 0.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8169 -2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1058 -3.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9003 -1.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5859 -3.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2833 -3.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1400 -3.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4288 -2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4028 -1.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9327 -4.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7428 -4.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0784 -3.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 14 3 1 1 0 0 0
+ 3 43 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 24 7 1 1 0 0 0
+ 7 60 1 0 0 0 0
+ 8 26 2 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 6 0 0 0
+ 10 16 1 0 0 0 0
+ 11 15 1 1 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 17 1 1 0 0 0
+ 13 33 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 28 2 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+M END
+> <cdk:Title>
+102502161
+
+> <PUBCHEM_COMPOUND_CID>
+102502161
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+692
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxo-butyl]-3-methyl-oxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxobutyl]-3-methyl-2-oxiranecarboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxobutyl]-3-methyloxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (2R,3R)-2-[(2R,3R)-2,3-dimethyl-4-[[(4R,6Z)-1-methyl-4-oxidanyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-3-oxidanyl-4-oxidanylidene-butyl]-3-methyl-oxirane-2-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-5-keto-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-4-keto-2,3-dimethyl-butyl]-3-methyl-oxirane-2-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H31NO8/c1-12(10-20(13(2)29-20)18(25)27-5)19(3,26)17(24)28-11-14-6-8-21(4)9-7-15(22)16(14)23/h6,12-13,15,22,26H,7-11H2,1-5H3/b14-6-/t12-,13-,15-,19-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VGYFUTQONZMGCT-UPLNTOHZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+413.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+413.46204
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(O1)(CC(C)C(C)(C(=O)OCC2=CCN(CCC(C2=O)O)C)O)C(=O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@](O1)(C[C@@H](C)[C@](C)(C(=O)OC/C/2=C/CN(CC[C@H](C2=O)O)C)O)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+126
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+413.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 6
+11 15 5
+13 17 5
+14 3 5
+24 7 5
+
+$$$$ +104764
+ CDK 0403162237
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9886 2.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 8 2 1 1 0 0 0
+ 2 43 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 11 4 1 1 0 0 0
+ 4 44 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 24 1 6 0 0 0
+ 10 17 1 0 0 0 0
+ 10 18 1 1 0 0 0
+ 10 25 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 15 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 23 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+M END
+> <cdk:Title>
+104764
+
+> <PUBCHEM_COMPOUND_CID>
+104764
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+525
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLJvbAsZmHUAhn4AHb6Af69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H21NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,6,9,11,20-21H,5,7-8H2,1-3H3/t9-,11+,15+,16-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZONSVLURFASOJK-LLAGZRPASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.4
+
+> <PUBCHEM_EXACT_MASS>
+323.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+323.34104
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2=C(COC(=O)C(C1(C)O)(C)O)C=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+323.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 18 5
+12 15 8
+15 23 8
+19 23 8
+8 2 5
+11 4 5
+7 12 8
+7 19 8
+9 24 6
+
+$$$$ +5281742
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0785 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4283 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4267 2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 47 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+5281742
+
+> <PUBCHEM_COMPOUND_CID>
+5281742
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BTHCJHQOYFUIMG-REYNEDSXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 5
+15 3 6
+7 25 5
+8 26 5
+9 27 5
+
+$$$$ +5281746
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6182 0.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8606 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6364 -2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5281746
+
+> <PUBCHEM_COMPOUND_CID>
+5281746
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-SLEGRLQASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 25 5
+8 14 6
+
+$$$$ +5281748
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9792 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0404 3.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7545 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.1085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.5974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 1.3356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7205 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4276 -3.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -2.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -3.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -2.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5576 3.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9892 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 -3.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 10 2 1 6 0 0 0
+ 2 26 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 17 1 1 0 0 0
+ 9 29 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 30 1 6 0 0 0
+ 12 15 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 23 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 46 1 0 0 0 0
+ 27 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 28 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+M END
+> <cdk:Title>
+5281748
+
+> <PUBCHEM_COMPOUND_CID>
+5281748
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-/t11-,15+,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NTGIQQBAUYBEBF-ZCXFZNNUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+389.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+389.39912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 30 6
+12 15 8
+15 23 8
+10 2 6
+22 23 8
+8 12 8
+8 22 8
+9 17 5
+
+$$$$ +6440870
+ CDK 0403162237
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8496 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4969 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 1.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4255 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.9322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.4210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5576 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 0.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9133 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4769 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2319 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6573 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 13 3 1 6 0 0 0
+ 3 43 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 4 45 1 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 14 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 19 1 1 0 0 0
+ 12 31 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+6440870
+
+> <PUBCHEM_COMPOUND_CID>
+6440870
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+576
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvbAsZmHUAhn4AHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,6,11,14,20,23H,5,7-10H2,1-2H3/b12-3-/t11-,14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HEVMYCOMWSDUCL-UQLKVITLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(CO)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 19 5
+14 17 8
+16 17 8
+13 3 6
+7 16 8
+7 9 8
+8 26 5
+9 14 8
+
+$$$$ +6441180
+ CDK 0403162237
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5572 2.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2597 1.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2285 3.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2823 2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 9 2 1 6 0 0 0
+ 2 43 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 14 4 1 6 0 0 0
+ 4 44 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 18 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 20 1 1 0 0 0
+ 13 30 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+6441180
+
+> <PUBCHEM_COMPOUND_CID>
+6441180
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvLAsZmHUAhmwAHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-6,10,13,15,20,23H,7-9H2,1-3H3/b11-4+/t10-,13-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AJPUVLCTVZSDCX-QZYMSODOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+349.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+349.37832
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(C(CN3C=C2)O)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H]([C@@H](CN3C=C2)O)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+349.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 12 8
+12 17 8
+13 20 5
+15 17 8
+9 2 6
+14 4 6
+7 10 8
+7 15 8
+8 26 5
+
+$$$$ +168571
+ CDK 0403162237
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
+ 2.8433 1.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0529 2.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4580 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9423 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5370 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3430 2.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2450 2.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5867 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8684 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2581 1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4535 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4970 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7518 0.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2883 -0.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 5 47 1 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M END
+> <cdk:Title>
+168571
+
+> <PUBCHEM_COMPOUND_CID>
+168571
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+611
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO7/c1-8-12(18)23-9-4-5-17-6-10-16(24-10,11(9)17)7-22-13(19)15(3,21)14(8,2)20/h8-11,20-21H,4-7H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HYJVJRUXRDRLNM-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.9
+
+> <PUBCHEM_EXACT_MASS>
+341.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.35632
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4
+
+> <PUBCHEM_CACTVS_TPSA>
+109
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 25 3
+11 26 3
+13 29 3
+18 22 3
+19 36 3
+20 24 3
+9 15 3
+
+$$$$ +355833
+ CDK 0403162237
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4768 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 -1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 -2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2414 1.4293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1877 1.1246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2904 1.1203 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7713 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1877 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2904 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7026 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4983 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0032 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7431 -0.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 -1.9408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0543 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2425 0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0274 0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4508 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2321 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2321 2.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7250 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9366 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5426 3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7534 3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8845 0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2039 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6694 -0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9703 -1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 0.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9288 0.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 -1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5936 -3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4692 -3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5151 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 -2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 36 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 44 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 18 5 1 6 0 0 0
+ 5 48 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M END
+> <cdk:Title>
+355833
+
+> <PUBCHEM_COMPOUND_CID>
+355833
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+388
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid (7-methylolpyrrolizidin-1-yl) ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3/t10-,11?,12?,13?,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VHBFIBCAIUIJQC-CEJAEVFISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+301.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+301.37858
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OC1CCN2C1C(CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OC1CCN2C1C(CC2)CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+301.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 3 5
+18 5 6
+7 22 3
+8 23 3
+9 24 3
+
+$$$$ +5799962
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 5.9402 3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 -0.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -1.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.0151 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.0151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 0.7104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 0.7061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 2.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 0.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 0.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 2.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 2.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 52 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+5799962
+
+> <PUBCHEM_COMPOUND_CID>
+5799962
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-QGVJZHQLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)/C(=C/C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 3
+8 9 3
+9 15 3
+
+$$$$ +38350
+ CDK 0403162237
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1331 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 25 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+38350
+
+> <PUBCHEM_COMPOUND_CID>
+38350
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+515
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAAIAEACBAIAoQAHEAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(1S,7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h9-10,14-15,18H,5-8,11H2,1-4H3/t14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CUJDQFVONFREPO-IIDMSEBBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.6
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1CCN2C1C(CC2)OC(=O)C=C(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+6 24 5
+7 13 6
+
+$$$$ +148320
+ CDK 0403162237
+
+ 56 61 0 0 0 0 0 0 0 0999 V2000
+ 6.2304 2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7676 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0964 4.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1670 -0.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6407 3.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6407 1.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6020 -4.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0016 -3.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7817 3.6858 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4508 2.9426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9516 2.0830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3644 3.3494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9794 2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8746 3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2817 4.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2599 4.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3567 1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0964 3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1727 -0.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9625 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5835 -1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 3.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9625 1.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6945 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9887 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5892 -1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6945 1.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3995 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4052 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2244 2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7398 -4.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0188 2.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5608 1.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3320 2.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3594 2.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9144 1.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6819 3.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2684 3.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4733 5.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7153 4.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8799 4.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3247 4.9605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7866 0.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8713 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 3.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4255 1.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6052 -2.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3380 -0.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8285 0.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3835 -1.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6852 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6852 2.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2784 -4.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1032 -5.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 18 2 0 0 0 0
+ 4 19 2 0 0 0 0
+ 5 24 1 0 0 0 0
+ 5 32 1 0 0 0 0
+ 6 28 1 0 0 0 0
+ 6 32 1 0 0 0 0
+ 7 29 1 0 0 0 0
+ 7 33 1 0 0 0 0
+ 8 31 1 0 0 0 0
+ 8 33 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 34 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 35 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 27 2 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 28 2 0 0 0 0
+ 25 29 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 30 2 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 52 1 0 0 0 0
+ 32 53 1 0 0 0 0
+ 32 54 1 0 0 0 0
+ 33 55 1 0 0 0 0
+ 33 56 1 0 0 0 0
+M END
+> <cdk:Title>
+148320
+
+> <PUBCHEM_COMPOUND_CID>
+148320
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+748
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLEiQAwYAAAAAAWAEgBQAAAHgAAAAAADTzhmAcwDoMABACIAiDSCAACCAAkIAAIiAEOiMgfJjKEtRqnMSImwBGeqYf6/D7OIAABAAAAQABAAAIAAACAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S,8S)-7-(1,3-benzodioxole-5-carbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+1,3-benzodioxole-5-carboxylic acid [(1R,7S,8S)-7-[1,3-benzodioxol-5-yl(oxo)methoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S,8S)-7-(1,3-benzodioxole-5-carbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S,8S)-7-(1,3-benzodioxol-5-ylcarbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+piperonylic acid [(1R,7S,8S)-7-piperonyloyloxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H23NO8/c26-23(14-1-3-17-20(9-14)31-12-29-17)28-11-16-5-7-25-8-6-19(22(16)25)33-24(27)15-2-4-18-21(10-15)32-13-30-18/h1-4,9-10,16,19,22H,5-8,11-13H2/t16-,19-,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DTXIKKPANDFKRB-BPXKWBHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.6
+
+> <PUBCHEM_EXACT_MASS>
+453.142367
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H23NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+453.44132
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@@H]([C@@H]2[C@@H]1COC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6
+
+> <PUBCHEM_CACTVS_TPSA>
+92.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+453.142367
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+10 34 5
+11 17 6
+20 22 8
+20 23 8
+21 25 8
+21 26 8
+22 24 8
+23 27 8
+24 28 8
+25 29 8
+26 30 8
+27 28 8
+29 31 8
+30 31 8
+
+$$$$ +148321
+ CDK 0403162237
+
+ 74 77 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -0.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9637 -2.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0074 -3.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3204 0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6061 -2.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9418 -0.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 3.2492 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 2.2492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.4279 1.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5306 1.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6036 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3169 -1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6741 0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9632 -0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6547 -3.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0292 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0098 1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9382 -3.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2524 -1.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4828 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 1.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 3.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 4.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 4.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 3.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 0.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5414 0.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2100 -0.7841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9028 -1.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4815 0.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0650 -3.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4631 -4.1479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2443 -3.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9003 -2.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4228 -3.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1582 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5991 2.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8172 2.4532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4204 1.6713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4768 -2.8065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5242 -3.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3997 -3.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6631 -2.1308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4450 -2.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8417 -1.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14 1 1 6 0 0 0
+ 1 20 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 20 2 0 0 0 0
+ 4 21 2 0 0 0 0
+ 5 28 1 0 0 0 0
+ 5 34 1 0 0 0 0
+ 6 29 1 0 0 0 0
+ 6 35 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 7 36 1 0 0 0 0
+ 8 31 1 0 0 0 0
+ 8 37 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 9 38 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 10 39 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 40 1 1 0 0 0
+ 13 15 1 0 0 0 0
+ 13 19 1 6 0 0 0
+ 13 41 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 15 44 1 0 0 0 0
+ 16 45 1 0 0 0 0
+ 16 46 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 47 1 0 0 0 0
+ 17 48 1 0 0 0 0
+ 18 49 1 0 0 0 0
+ 18 50 1 0 0 0 0
+ 19 51 1 0 0 0 0
+ 19 52 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 29 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 32 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 31 2 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 29 30 2 0 0 0 0
+ 31 33 1 0 0 0 0
+ 32 33 2 0 0 0 0
+ 34 57 1 0 0 0 0
+ 34 58 1 0 0 0 0
+ 34 59 1 0 0 0 0
+ 35 60 1 0 0 0 0
+ 35 61 1 0 0 0 0
+ 35 62 1 0 0 0 0
+ 36 63 1 0 0 0 0
+ 36 64 1 0 0 0 0
+ 36 65 1 0 0 0 0
+ 37 66 1 0 0 0 0
+ 37 67 1 0 0 0 0
+ 37 68 1 0 0 0 0
+ 38 69 1 0 0 0 0
+ 38 70 1 0 0 0 0
+ 38 71 1 0 0 0 0
+ 39 72 1 0 0 0 0
+ 39 73 1 0 0 0 0
+ 39 74 1 0 0 0 0
+M END
+> <cdk:Title>
+148321
+
+> <PUBCHEM_COMPOUND_CID>
+148321
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+785
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYyDoMABACIAiDSCAACCAAkIAAAiAEOiMgPJzKEtRqHMSInwBWaqYf6/D7OIAABCAAAQABAAAIQAACAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3,4,5-trimethoxybenzoic acid [(1S,7R,8R)-7-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(3,4,5-trimethoxyphenyl)carbonyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3,4,5-trimethoxybenzoic acid [(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C28H35NO10/c1-32-20-11-17(12-21(33-2)25(20)36-5)27(30)38-15-16-7-9-29-10-8-19(24(16)29)39-28(31)18-13-22(34-3)26(37-6)23(14-18)35-4/h11-14,16,19,24H,7-10,15H2,1-6H3/t16-,19-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JBPRIJMEDPQESJ-SWWFSWNPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.8
+
+> <PUBCHEM_EXACT_MASS>
+545.226096
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C28H35NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+545.5782
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2CCN3C2C(CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC1=CC(=CC(=C1OC)OC)C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+111
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+545.226096
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+39
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 6
+12 40 5
+13 19 6
+22 24 8
+22 25 8
+23 26 8
+23 27 8
+24 29 8
+25 28 8
+26 32 8
+27 31 8
+28 30 8
+29 30 8
+31 33 8
+32 33 8
+
+$$$$ +148322
+ CDK 0403162237
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6689 -1.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2612 -1.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8607 -0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3329 -1.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7396 -0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2223 -2.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 25 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 23 54 1 0 0 0 0
+M END
+> <cdk:Title>
+148322
+
+> <PUBCHEM_COMPOUND_CID>
+148322
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+421
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABIAgAAHAAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methylbutanoic acid [(1S,7R,8R)-7-(3-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbutyric acid [(1S,7R,8R)-7-isovaleryloxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H31NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h12-15,18H,5-11H2,1-4H3/t14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QWVIUEDBSBMREI-IIDMSEBBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.2
+
+> <PUBCHEM_EXACT_MASS>
+325.225308
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H31NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+325.44304
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(=O)OCC1CCN2C1C(CC2)OC(=O)CC(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+325.225308
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+6 24 5
+7 13 6
+
+$$$$ +151347
+ CDK 0403162237
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 3.0804 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 2.0804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.4279 1.7756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5306 1.7714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3169 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6491 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9597 -3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6061 -2.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9382 -3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4828 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 1.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 1.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.9951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 3.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 0.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6201 -0.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0268 0.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0424 -2.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7095 -1.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5457 -3.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2127 -2.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1308 -3.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 30 1 1 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 31 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 32 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 33 1 0 0 0 0
+ 9 34 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 10 36 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 11 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 12 40 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 13 42 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 27 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+M END
+> <cdk:Title>
+151347
+
+> <PUBCHEM_COMPOUND_CID>
+151347
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+553
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwCIMABACIAiDSCAACAAAgAAAIiAEIAIgKIDKAlRCHIAAmwAGYiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(1S,7R,8R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(1S,7R,8R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H27NO4/c26-22(15-18-7-3-1-4-8-18)28-17-20-11-13-25-14-12-21(24(20)25)29-23(27)16-19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2/t20-,21-,24-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ASOLKEKLKBMHPH-PQNGQFLHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.9
+
+> <PUBCHEM_EXACT_MASS>
+393.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.47548
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+18 20 8
+18 21 8
+19 22 8
+19 23 8
+20 24 8
+21 25 8
+22 27 8
+23 28 8
+24 26 8
+25 26 8
+27 29 8
+28 29 8
+6 30 5
+7 13 6
+
+$$$$ +151555
+ CDK 0403162237
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 -0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 -0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 1.9236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 0.9236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8536 0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 0.6146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4372 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3685 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4661 0.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3439 0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 1.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 1.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 2.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 2.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 2.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3040 -2.3012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0386 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5598 -1.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 18 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 19 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <cdk:Title>
+151555
+
+> <PUBCHEM_COMPOUND_CID>
+151555
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+318
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAACAAIAgAAHAAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7S,8S)-7-acetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,7S,8S)-7-acetoxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H19NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h10-12H,3-7H2,1-2H3/t10-,11+,12+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XUSYKZKJBTZVED-WOPDTQHZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.7
+
+> <PUBCHEM_EXACT_MASS>
+241.131408
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H19NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+241.28356
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1CCN2C1C(CC2)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+241.131408
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 5
+6 18 6
+7 13 6
+
+$$$$ +156034
+ CDK 0403162237
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9689 2.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0538 1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5601 0.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3212 1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2883 -0.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7973 -1.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 47 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <cdk:Title>
+156034
+
+> <PUBCHEM_COMPOUND_CID>
+156034
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+481
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHQAAHIACQAAH49goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H25NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h9-13,20H,4-8H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HUXORIJETCKEAL-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+311.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+311.3734
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+311.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 3
+16 36 3
+17 37 3
+7 23 3
+8 24 3
+9 25 3
+
+$$$$ +162396
+ CDK 0403162237
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
+ 5.1924 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6878 0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5451 1.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3306 -0.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2232 -1.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5804 -0.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4524 3.3532 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9125 -0.8837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4524 2.3532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.3987 2.0484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5014 2.0442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.9823 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3987 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5014 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9136 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7093 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2142 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9985 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9770 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2877 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6448 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2662 -1.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6233 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9340 -0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4535 1.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2384 1.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6618 1.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4431 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4431 3.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9360 3.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1476 4.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7536 4.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9644 3.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4528 3.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4528 2.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0955 1.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6888 0.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5122 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8736 -1.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4522 1.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0116 -1.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 -2.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4588 -2.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0374 0.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 20 2 0 0 0 0
+ 4 21 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 10 2 0 0 0 0
+ 7 11 1 0 0 0 0
+ 8 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 19 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 28 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 29 2 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 31 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 32 2 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 51 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 52 1 0 0 0 0
+ 31 33 2 0 0 0 0
+ 31 53 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 54 1 0 0 0 0
+M CHG 1 5 -1
+M CHG 1 7 -1
+M CHG 1 10 1
+M CHG 1 11 1
+M END
+> <cdk:Title>
+162396
+
+> <PUBCHEM_COMPOUND_CID>
+162396
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+750
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAEAAAADTzhmAYwyIMQRACJAiTSSwCCAAAkAgAoiAEIbMoKJjKAtZmHMQBmwAGY6Yf42SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(4-nitrobenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+4-nitrobenzoic acid [7-[(4-nitrophenyl)-oxomethoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(4-nitrobenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(4-nitrophenyl)carbonyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+4-nitrobenzoic acid [7-(4-nitrobenzoyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H21N3O8/c26-21(14-1-5-17(6-2-14)24(28)29)32-13-16-9-11-23-12-10-19(20(16)23)33-22(27)15-3-7-18(8-4-15)25(30)31/h1-8,16,19-20H,9-13H2
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YIFUBWFNLLICJY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.7
+
+> <PUBCHEM_EXACT_MASS>
+455.132865
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H21N3O8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+455.41744
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+148
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+455.132865
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 34 3
+13 35 3
+14 36 3
+22 24 8
+22 25 8
+23 26 8
+23 27 8
+24 28 8
+25 29 8
+26 31 8
+27 32 8
+28 30 8
+29 30 8
+31 33 8
+32 33 8
+
+$$$$ +178760
+ CDK 0403162237
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
+ 6.2891 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 1.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0572 -3.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9830 -2.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4080 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 2.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1727 3.3451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -0.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 1.6203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2946 -0.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0866 -1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9527 -2.2952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6958 -1.6261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2216 2.0361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6338 2.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1727 2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1189 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6740 -1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1189 3.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7025 2.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4296 1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5167 -0.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4970 -1.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8345 -2.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4327 -2.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0860 -1.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3821 1.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1731 3.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1731 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4738 4.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6847 3.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2879 -1.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6956 -1.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3115 4.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3225 2.8451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4557 -0.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5556 -3.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8157 1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4090 0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5894 -2.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 0.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -0.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6007 0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 12 3 1 1 0 0 0
+ 3 43 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 4 46 1 0 0 0 0
+ 5 24 1 0 0 0 0
+ 5 50 1 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 10 8 1 6 0 0 0
+ 8 20 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 20 2 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 19 1 6 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 27 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+M END
+> <cdk:Title>
+178760
+
+> <PUBCHEM_COMPOUND_CID>
+178760
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+653
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAAAAAAAAAAAAAAWLEgAAgAAAAAAAWAAABgAAAHgAACAAADBzhngY/gJMMFgCoAzV3dASCgCExAiAJ2CE4bNgLNuLAuZmPUAhnwAHb+Mfw8AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methyl-pyrimidin-4-one
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methyl-4-pyrimidinone
+
+> <PUBCHEM_IUPAC_NAME>
+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methylpyrimidin-4-one
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidin-4-one
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-2-[(7-methylol-2,3-dihydro-1H-pyrrolizin-1-yl)oxy]pyrimidin-4-one
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23N3O6/c1-10-7-21(15-6-12(24)14(9-23)26-15)18(19-17(10)25)27-13-3-5-20-4-2-11(8-22)16(13)20/h2,4,7,12-15,22-24H,3,5-6,8-9H2,1H3/t12-,13?,14+,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QTZDWEDIYGWFCN-LJKOUDNXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.8
+
+> <PUBCHEM_EXACT_MASS>
+377.158685
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23N3O6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+377.39172
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)C4CC(C(O4)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)[C@H]4C[C@@H]([C@H](O4)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+377.158685
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 19 6
+14 33 3
+16 18 8
+18 22 8
+21 22 8
+23 25 8
+25 26 8
+12 3 5
+7 16 8
+7 21 8
+10 8 6
+8 20 8
+8 23 8
+9 20 8
+9 26 8
+
+$$$$ +188434
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.3959 0.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1115 -1.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5774 -0.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 2.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6115 -2.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7928 -1.4832 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5298 -0.8161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3959 -1.3161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5298 0.1839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1867 -2.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1979 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5836 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 -0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6115 -0.5068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3959 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3527 0.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1115 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3867 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1279 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4306 0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0598 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8350 2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 -1.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0425 -1.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4452 0.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1858 -2.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8031 -2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3267 -2.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6083 -2.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5307 -0.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5434 0.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 0.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 1.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6780 -0.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8724 -0.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9515 0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3327 0.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7691 0.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2619 2.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0750 0.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9385 0.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7862 -0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6213 1.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4982 1.6047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4982 0.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7379 -1.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3966 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2734 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2734 1.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 21 2 3 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+188434
+
+> <PUBCHEM_COMPOUND_CID>
+188434
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/t12-,13-,14-,16-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-BKQFBDTOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 5
+20 21 1
+15 3 5
+7 25 6
+8 26 6
+9 27 6
+
+$$$$ +194088
+ CDK 0403162237
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3334 3.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3444 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1331 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 7 10 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+M END
+> <cdk:Title>
+194088
+
+> <PUBCHEM_COMPOUND_CID>
+194088
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+515
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CA4bNgKJuLAsZmHEAhmwAHY6Qfw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(7R)-7-(3-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,7,9-10,15H,6,8,11H2,1-4H3/t15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XZUVIHKTORWSNQ-OAHLLOKOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+317.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+317.37952
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1=C2C(CCN2C=C1)OC(=O)C=C(C)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OCC1=C2[C@@H](CCN2C=C1)OC(=O)C=C(C)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+57.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+317.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 6
+10 12 8
+11 12 8
+5 11 8
+5 7 8
+7 10 8
+
+$$$$ +232738
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 5.8344 3.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.1821 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.1821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 0.8774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 0.8731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 1.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6203 0.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 0.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 1.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.4408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 -2.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 -3.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 -0.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8775 -1.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6120 -1.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1332 -0.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -3.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 52 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 3 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 3 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+232738
+
+> <PUBCHEM_COMPOUND_CID>
+232738
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(hydroxymethyl)-2-butenoic acid [7-(2-methyl-1-oxobut-2-enoxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(2-methylbut-2-enoyloxy)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylolbut-2-enoic acid [7-(2-methylbut-2-enoyloxy)-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 28 3
+18 21 1
+19 23 1
+8 26 3
+9 27 3
+
+$$$$ +382065
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 0.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 1.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 -2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 -2.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8775 -1.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6120 -0.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1332 0.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 2 3 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 3 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+382065
+
+> <PUBCHEM_COMPOUND_CID>
+382065
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-(hydroxymethyl)-2-butenoic acid [(1S,7R)-7-(2-methyl-1-oxobut-2-enoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylolbut-2-enoic acid [(1S,7R)-7-(2-methylbut-2-enoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/t14-,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-YGFGXBMJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+17 20 1
+18 22 1
+7 6 3
+8 14 6
+
+$$$$ +419279
+ CDK 0403162237
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 4.4932 4.3620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7544 3.7221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8534 3.1008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8433 -0.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 -0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0931 2.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -1.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -3.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -3.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 1.7166 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 0.2448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 0.7448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.0529 0.9119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.4580 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 0.2448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9423 0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5370 0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1146 2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8039 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.0963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9239 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.9623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.9623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4239 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1570 1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4636 1.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5867 2.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8684 2.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0589 0.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4535 1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4970 0.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -0.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7518 -0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -1.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 -0.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -2.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -3.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -3.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -2.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -4.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -4.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -3.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -4.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -3.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 23 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 25 1 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 23 2 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 52 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 53 1 0 0 0 0
+ 11 25 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 18 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 28 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 43 1 0 0 0 0
+ 28 44 1 0 0 0 0
+ 28 45 1 0 0 0 0
+ 29 46 1 0 0 0 0
+ 29 47 1 0 0 0 0
+ 29 48 1 0 0 0 0
+ 30 49 1 0 0 0 0
+ 30 50 1 0 0 0 0
+ 30 51 1 0 0 0 0
+M CHG 1 12 1
+M END
+> <cdk:Title>
+419279
+
+> <PUBCHEM_COMPOUND_CID>
+419279
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+835
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PYAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHwAACAAADXzhgBYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADABYAgAAHQAAHJgCTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23F3NO8/c1-8-12(23)29-9-4-5-22(13(24)18(19,20)21)6-10-17(30-10,11(9)22)7-28-14(25)16(3,27)15(8,2)26/h8-11,26-27H,4-7H2,1-3H3/q+1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DTXMRZDEXQCIEY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+438.137576
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23F3NO8+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+438.37233
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+438.137576
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+8
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+27 10 3
+12 21 3
+13 20 3
+14 17 3
+15 16 3
+17 19 3
+24 28 3
+26 9 3
+
+$$$$ +442746
+ CDK 0403162237
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ 6.3948 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3352 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0906 2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.6598 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6117 1.0721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3021 0.1274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4207 1.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3080 0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1117 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2406 0.1977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4068 -0.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7507 -0.2030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.1953 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3345 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8302 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8172 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1558 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4255 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9090 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2994 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1331 -0.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6834 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7016 -0.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3726 -0.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7182 2.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 3.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1680 0.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8087 0.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2599 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3450 1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9060 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7233 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4056 0.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6051 -2.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4802 -2.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5338 -1.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5743 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3872 -1.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2438 -1.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 14 21 1 1 0 0 0
+ 15 16 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 23 1 6 0 0 0
+ 16 18 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+442746
+
+> <PUBCHEM_COMPOUND_CID>
+442746
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+566
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAH4/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h11-13,15H,4-10H2,1-3H3/t11?,12-,13-,15-,17-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DNEINKNDPRUHLP-NDBJNJODSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(CC(=O)OC3CCN4C3C(CC4)COC(=O)C1(O2)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3[C@H](CC4)COC(=O)[C@@]1(O2)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 21 5
+15 23 6
+16 36 3
+7 25 6
+8 26 6
+9 27 6
+
+$$$$ +442749
+ CDK 0403162237
+
+ 68 70 0 0 0 0 0 0 0 0999 V2000
+ 6.7636 1.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1655 0.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1262 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3632 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4493 -2.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0894 -0.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6740 -3.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1068 3.5710 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8976 2.5992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0316 2.0992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.7636 2.0992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0165 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6112 2.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0955 3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5006 2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0316 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3635 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8635 -0.6596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7172 -2.0739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8720 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1655 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4584 -1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1223 -1.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5833 -2.5739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9239 -2.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2633 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0026 -1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4152 -2.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5833 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0544 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4726 3.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2954 2.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5406 1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8017 1.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5628 1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0565 2.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1000 3.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6851 3.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9668 4.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 2.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0371 3.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2436 0.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6421 1.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1301 -1.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2992 -1.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1028 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8965 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4779 -2.1334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6842 -1.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1202 -2.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4967 -2.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7552 0.3806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8859 0.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7714 -0.3742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3879 -1.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0836 -2.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6173 -1.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2604 0.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9633 -3.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5833 -4.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2033 -3.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2373 -1.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4272 -2.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7627 -2.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4397 -3.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1353 -4.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6691 -3.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 59 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 24 1 0 0 0 0
+ 5 28 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 28 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 32 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 33 1 1 0 0 0
+ 11 15 1 0 0 0 0
+ 11 34 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 25 1 1 0 0 0
+ 19 45 1 0 0 0 0
+ 20 26 1 0 0 0 0
+ 20 27 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 29 1 6 0 0 0
+ 24 51 1 0 0 0 0
+ 25 30 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 30 65 1 0 0 0 0
+ 31 66 1 0 0 0 0
+ 31 67 1 0 0 0 0
+ 31 68 1 0 0 0 0
+M END
+> <cdk:Title>
+442749
+
+> <PUBCHEM_COMPOUND_CID>
+442749
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+693
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH70AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H37NO7/c1-13(2)17-10-19(25)29-12-16-6-8-24-9-7-18(21(16)24)31-22(27)23(28,14(3)4)11-20(26)30-15(17)5/h13-18,21,28H,6-12H2,1-5H3/t15-,16-,17-,18-,21-,23+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IWRWQFWNXAFSBO-PECIFMGASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+439.257003
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H37NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.54238
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(CC(=O)OCC2CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@H](CC(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.257003
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 33 5
+11 34 6
+19 25 5
+24 29 6
+18 3 5
+9 32 6
+
+$$$$ +496831
+ CDK 0403162237
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 6.1057 -0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 1.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 3.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6106 -0.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2579 -0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7521 0.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 2.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 1.0265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8978 0.7175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7951 0.7217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.3787 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7951 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 1.5265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8978 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 -0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0842 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3949 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3016 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7270 -2.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3734 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0377 -3.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6841 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0162 -3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8500 0.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0582 0.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6348 0.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8395 1.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8395 1.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3324 2.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5440 2.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9241 2.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 -1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1100 -1.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8913 -1.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1204 -2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7875 -1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6236 -3.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2907 -2.6701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2088 -3.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 32 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 15 2 0 0 0 0
+ 6 16 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+M END
+> <cdk:Title>
+496831
+
+> <PUBCHEM_COMPOUND_CID>
+496831
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+501
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiHSGAICAAAkAAAIiAFICMgKNj6AtRiHcQAn5gGYqYf/3CLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl 7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl 7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl 2-oxidanyl-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+7-benzoyloxy-2-hydroxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H17NO6/c1-22-16(21)11-12-10(7-8-17(12)14(19)13(11)18)23-15(20)9-5-3-2-4-6-9/h2-6,10-13,18H,7-8H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QKGZHELRJBIBHD-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+319.105587
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H17NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+319.30928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+93.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+319.105587
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+7
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 26 3
+13 31 3
+17 19 8
+17 20 8
+19 21 8
+20 22 8
+21 23 8
+22 23 8
+8 24 3
+9 25 3
+
+$$$$ +526539
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 5.8483 0.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2503 -0.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7843 -2.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3569 -0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1915 2.8333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9823 1.8615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.1163 1.3615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8483 1.3615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1012 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6959 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1802 2.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5854 2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1163 0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4914 -1.9705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.3575 -0.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4915 -1.9705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9914 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9915 -2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8575 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8575 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7503 -2.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9915 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7235 -2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2953 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3802 1.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6253 1.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8865 0.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6476 0.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1412 1.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1847 2.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7698 3.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0515 3.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9508 1.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1218 2.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3283 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7269 0.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3414 -1.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4545 -3.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3014 -3.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2586 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1515 -3.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9108 -3.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3492 -2.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5284 -1.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3014 -0.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4545 -0.7944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1855 -2.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4135 -3.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2604 -3.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0335 -2.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 48 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 21 2 3 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+526539
+
+> <PUBCHEM_COMPOUND_CID>
+526539
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 22 3
+17 38 3
+20 21 1
+7 25 3
+8 26 3
+9 27 3
+
+$$$$ +4484072
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1743 3.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8884 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.5974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.3356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1473 -2.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8544 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5616 -3.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2956 -0.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 -2.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9868 -3.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7462 -2.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6916 3.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1232 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0000 -3.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 23 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 2 3 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 46 1 0 0 0 0
+ 27 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 28 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+M END
+> <cdk:Title>
+4484072
+
+> <PUBCHEM_COMPOUND_CID>
+4484072
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NTGIQQBAUYBEBF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+389.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+389.39912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 18 3
+11 30 3
+12 15 8
+15 23 8
+20 25 1
+22 23 8
+8 12 8
+8 22 8
+9 29 3
+
+$$$$ +4484073
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 3.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 3.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2909 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 1.2947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 2.9128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2956 2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 5.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9588 -3.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9373 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2480 -4.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2265 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5801 -5.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 1.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0438 3.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9732 3.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 2.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8768 5.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0956 5.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6975 4.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 -2.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 -2.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 0.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8775 -1.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6120 -0.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1332 0.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3514 -2.8665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0986 -5.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8331 -4.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3543 -3.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1186 -4.6087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1661 -5.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0416 -5.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 3 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 3 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 32 2 0 0 0 0
+ 31 59 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 34 1 0 0 0 0
+ 33 60 1 0 0 0 0
+ 33 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+4484073
+
+> <PUBCHEM_COMPOUND_CID>
+4484073
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+883
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-[(3-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [5-acetyloxy-7-(2-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(3-methylbut-2-enoyloxymethyl)but-2-enoic acid [5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DZBWFFPQOFEYIE-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.4
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 35 3
+11 36 3
+13 14 8
+14 16 8
+15 16 8
+20 24 1
+25 28 1
+9 13 8
+9 15 8
+
+$$$$ +5232043
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.2808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5623 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5606 2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2956 -0.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1299 -0.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 4 48 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+5232043
+
+> <PUBCHEM_COMPOUND_CID>
+5232043
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+511
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAQHQAAGAACTAAH4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H27NO6/c1-10-8-13(22-3)15(19)24-12-5-7-18-6-4-11(14(12)18)9-23-16(20)17(10,2)21/h10-14,21H,4-9H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+APEVLCBIHKRDIY-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+341.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.39938
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC1CC(C(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 27 3
+16 38 3
+18 23 3
+19 39 3
+8 25 3
+9 26 3
+
+$$$$ +5281722
+ CDK 0403162237
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9692 2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0785 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2469 1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2781 2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8885 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 11 2 1 1 0 0 0
+ 2 38 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 18 5 1 6 0 0 0
+ 5 45 1 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5281722
+
+> <PUBCHEM_COMPOUND_CID>
+5281722
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+629
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4-/t12-,13+,14+,15+,18+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MCWACAVORNFEFS-HMNNQIDUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 5
+11 2 5
+18 5 6
+8 26 5
+9 27 5
+
+$$$$ +5281745
+ CDK 0403162237
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9692 2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0785 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2469 1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2781 2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 11 2 1 1 0 0 0
+ 2 38 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 49 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 1 0 0 0
+ 18 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+5281745
+
+> <PUBCHEM_COMPOUND_CID>
+5281745
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YEXVXKIMPBHRQR-VFQWDWSUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 5
+18 23 5
+11 2 5
+17 4 6
+8 26 5
+9 27 5
+
+$$$$ +5281749
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 2.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4683 -0.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.0034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.6146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4014 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7790 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7575 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4253 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4039 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1147 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 0.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0791 2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9827 3.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2014 4.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8034 3.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -3.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -2.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -3.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -1.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -3.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -4.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -3.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9501 -1.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2760 -1.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.0105 -0.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5317 -0.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7040 0.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9221 1.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5254 0.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 32 2 0 0 0 0
+ 31 59 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 34 1 0 0 0 0
+ 33 60 1 0 0 0 0
+ 33 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+5281749
+
+> <PUBCHEM_COMPOUND_CID>
+5281749
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+883
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-[(3-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3/b16-7+,18-8+/t20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DZBWFFPQOFEYIE-LSKSLASESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.4
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1C[C@@H](N2C1=C(C=C2)COC(=O)/C(=C/C)/COC(=O)C=C(C)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+13 14 8
+14 16 8
+15 16 8
+11 2 6
+9 13 8
+9 15 8
+
+$$$$ +5320938
+ CDK 0403162237
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.7734 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 1.8015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 1.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.5220 1.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7748 1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.9056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -1.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.9056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4239 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8707 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0538 1.7265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 0.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5601 0.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3212 0.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2510 -1.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -1.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5940 -3.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4410 -3.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6679 -2.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 0.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 0.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0193 -3.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4726 -2.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 17 3 1 1 0 0 0
+ 3 47 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 24 1 1 0 0 0
+ 9 13 1 0 0 0 0
+ 9 25 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 20 1 6 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 1 0 0 0
+ 16 37 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <cdk:Title>
+5320938
+
+> <PUBCHEM_COMPOUND_CID>
+5320938
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+481
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAGAACTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H25NO5/c1-9-10(2)16(3,20)15(19)21-8-11-4-6-17-7-5-12(13(11)17)22-14(9)18/h9-13,20H,4-8H2,1-3H3/t9-,10+,11-,12-,13-,16-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GXAPLLMJHZBIPX-TYKAWROJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+311.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+311.3734
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+311.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 20 6
+16 21 5
+17 3 5
+7 23 6
+8 24 5
+9 25 6
+
+$$$$ +5321137
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 1.0559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 1.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4701 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7262 0.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1497 0.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 0.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5321137
+
+> <PUBCHEM_COMPOUND_CID>
+5321137
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-QGVJZHQLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 25 3
+8 26 3
+9 27 3
+
+$$$$ +5352420
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.3606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1407 1.0559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 1.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7244 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9804 0.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4039 0.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6182 0.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8606 -0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6157 -2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+5352420
+
+> <PUBCHEM_COMPOUND_CID>
+5352420
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-JBWWEBJPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 25 3
+8 26 3
+9 27 3
+
+$$$$ +5916866
+ CDK 0403162237
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6401 2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 1.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5312 0.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6613 0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9178 1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9490 2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 38 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 49 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+5916866
+
+> <PUBCHEM_COMPOUND_CID>
+5916866
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YEXVXKIMPBHRQR-NYYWCZLTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 14 3
+18 23 3
+11 2 3
+17 4 3
+8 7 3
+9 15 3
+
+$$$$ +6124067
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9792 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0404 3.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7545 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.5974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5787 1.3356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 3.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0133 -2.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7205 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4276 -3.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9904 1.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4144 -2.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -3.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -2.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5576 3.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.7986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9892 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 -4.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8660 -3.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 24 2 0 0 0 0
+ 7 26 2 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 15 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 23 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 46 1 0 0 0 0
+ 27 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 28 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+M END
+> <cdk:Title>
+6124067
+
+> <PUBCHEM_COMPOUND_CID>
+6124067
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+730
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NTGIQQBAUYBEBF-ACAGNQJTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+389.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+389.39912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 18 3
+11 14 3
+12 15 8
+15 23 8
+22 23 8
+8 12 8
+8 22 8
+9 17 3
+
+$$$$ +6428018
+ CDK 0403162237
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.3606 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 1.0559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.0516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 0.9597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5941 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5467 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.8071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 24 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 25 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 2 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6428018
+
+> <PUBCHEM_COMPOUND_CID>
+6428018
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+523
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEACBAIAoQAHEAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-6,14-16H,7-11H2,1-4H3/b12-5+,13-6+/t14-,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XNVWZRLIZINRQU-JYXMWWJLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+321.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+321.41128
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1CCN2C1C(CC2)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+321.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+6 24 3
+7 13 6
+
+$$$$ +6428020
+ CDK 0403162237
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.1345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 0.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3682 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+6428020
+
+> <PUBCHEM_COMPOUND_CID>
+6428020
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JVBOUYIVPAHNGB-JUUAVEPRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+5 18 3
+6 12 6
+
+$$$$ +6428026
+ CDK 0403162237
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 1.9538 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 0.9538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1407 0.6491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 0.6448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 0.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 2.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 2.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+6428026
+
+> <PUBCHEM_COMPOUND_CID>
+6428026
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JVBOUYIVPAHNGB-UKOLHGAESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+5 18 3
+6 12 6
+
+$$$$ +6428030
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.5020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1076 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 0.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3821 -2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6462 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6936 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5691 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+6428030
+
+> <PUBCHEM_COMPOUND_CID>
+6428030
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YMUQRQKYYOWGPN-VVWDSEOUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 25 3
+8 14 6
+
+$$$$ +6429060
+ CDK 0403162237
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1407 1.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 1.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4550 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4159 -2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0092 -2.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9936 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2009 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 44 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 25 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6429060
+
+> <PUBCHEM_COMPOUND_CID>
+6429060
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFAYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2,3-dihydroxy-1-oxopropoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[2,3-bis(oxidanyl)propanoyloxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-(glyceroyloxymethyl)pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H25NO6/c1-3-10(2)15(20)23-13-5-7-17-6-4-11(14(13)17)9-22-16(21)12(19)8-18/h3,11-14,18-19H,4-9H2,1-2H3/b10-3-/t11-,12?,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UCZOPSUTRUWZNY-KLPBAQPCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+327.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+327.3728
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+327.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+19 37 3
+8 24 3
+9 15 6
+
+$$$$ +6429061
+ CDK 0403162237
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1938 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.1938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1407 0.8891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 0.8848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 0.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.6811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9936 -0.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1943 -0.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6364 -2.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 45 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 24 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+6429061
+
+> <PUBCHEM_COMPOUND_CID>
+6429061
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+499
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBAIAoQAHEAAGAACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2-hydroxy-1-oxoprop-2-enoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(2-oxidanylprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-[(2-hydroxyacryloyl)oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO5/c1-4-10(2)15(19)22-13-6-8-17-7-5-12(14(13)17)9-21-16(20)11(3)18/h4,12-14,18H,3,5-9H2,1-2H3/b10-4-/t12-,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LFJWMCVWUAPRBO-ILTOCZTMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+309.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+309.35752
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+309.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 23 3
+8 14 6
+
+$$$$ +6429062
+ CDK 0403162237
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.5276 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.5276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 1.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.0906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 1.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2007 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1616 -2.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7549 -2.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7393 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9466 -2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 44 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 48 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 25 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6429062
+
+> <PUBCHEM_COMPOUND_CID>
+6429062
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+477
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFAYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2,3-dihydroxy-1-oxopropoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[2,3-bis(oxidanyl)propanoyloxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-(glyceroyloxymethyl)pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H25NO6/c1-3-10(2)15(20)23-13-5-7-17-6-4-11(14(13)17)9-22-16(21)12(19)8-18/h3,11-14,18-19H,4-9H2,1-2H3/b10-3+/t11-,12?,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UCZOPSUTRUWZNY-YRFYIIOPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+327.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+327.3728
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+327.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+19 37 3
+8 24 3
+9 15 6
+
+$$$$ +6429063
+ CDK 0403162237
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.1938 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.1938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 0.8891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 0.8848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 0.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 0.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.6811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.9739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7393 -0.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9400 -0.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3821 -2.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 45 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 24 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <cdk:Title>
+6429063
+
+> <PUBCHEM_COMPOUND_CID>
+6429063
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+499
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBAIAoQAHEAAGAACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2-hydroxy-1-oxoprop-2-enoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(2-oxidanylprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-[(2-hydroxyacryloyl)oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO5/c1-4-10(2)15(19)22-13-6-8-17-7-5-12(14(13)17)9-21-16(20)11(3)18/h4,12-14,18H,3,5-9H2,1-2H3/b10-4+/t12-,13-,14?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LFJWMCVWUAPRBO-CFASOPCYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+309.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+309.35752
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+309.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 23 3
+8 14 6
+
+$$$$ +6440039
+ CDK 0403162237
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
+ 5.8615 0.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3570 0.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2142 1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9998 -1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 3.0856 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 2.0856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.0678 1.7808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1705 1.7765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.6514 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0678 3.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5827 2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3785 0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6676 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6461 -0.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9568 -1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9353 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2460 -2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6031 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -3.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2245 -2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5816 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8923 -2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6803 1.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6089 1.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 3.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 2.1707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7646 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3579 0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0602 -0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1813 -0.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5427 -1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -1.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -2.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8319 -3.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4105 -0.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.7803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4171 -3.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9957 -0.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4990 -2.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 32 1 1 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 33 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 34 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 35 1 0 0 0 0
+ 9 36 1 0 0 0 0
+ 10 37 1 0 0 0 0
+ 10 38 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 39 1 0 0 0 0
+ 11 40 1 0 0 0 0
+ 12 41 1 0 0 0 0
+ 12 42 1 0 0 0 0
+ 13 43 1 0 0 0 0
+ 13 44 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 45 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 46 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 47 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 27 2 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 29 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 30 2 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 56 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+M END
+> <cdk:Title>
+6440039
+
+> <PUBCHEM_COMPOUND_CID>
+6440039
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+660
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwCIMABACIAiDSCAACAAAgAAAIiAAIAMgKJCKAsRCHMAAmgACYqYfw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-3-phenyl-2-propenoic acid [(1S,7R,8R)-7-[(E)-1-oxo-3-phenylprop-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-3-phenylacrylic acid [(1S,7R,8R)-7-[(E)-3-phenylacryloyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H27NO4/c28-24(13-11-20-7-3-1-4-8-20)30-19-22-15-17-27-18-16-23(26(22)27)31-25(29)14-12-21-9-5-2-6-10-21/h1-14,22-23,26H,15-19H2/b13-11+,14-12+/t22-,23-,26-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IXWYFCPBLJYHAU-HANHJLQTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+4.9
+
+> <PUBCHEM_EXACT_MASS>
+417.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+417.49688
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COC(=O)C=CC3=CC=CC=C3)OC(=O)C=CC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)/C=C/C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+417.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+20 22 8
+20 23 8
+21 24 8
+21 25 8
+22 26 8
+23 27 8
+24 29 8
+25 30 8
+26 28 8
+27 28 8
+29 31 8
+30 31 8
+6 32 5
+7 13 6
+
+$$$$ +6441496
+ CDK 0403162237
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2285 3.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 13 3 1 6 0 0 0
+ 3 43 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 12 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 19 1 1 0 0 0
+ 11 30 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <cdk:Title>
+6441496
+
+> <PUBCHEM_COMPOUND_CID>
+6441496
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvLAsZmHUAhmwAHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,11,14,22H,6,8-10H2,1-3H3/b12-4+/t11-,14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UFHUKMOBKQSATC-GVSRJGHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+333.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+333.37892
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+77.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+333.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 19 5
+12 16 8
+15 16 8
+13 3 6
+6 15 8
+6 8 8
+7 25 5
+8 12 8
+
+$$$$ +6442293
+ CDK 0403162237
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9692 1.6291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9657 3.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.1648 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.1871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 0.6983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5787 0.6983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9692 1.6271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3609 2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -2.2347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4675 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4674 2.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0785 0.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2469 1.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 2.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 2.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 2.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 -0.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -3.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4687 1.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0875 2.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4662 3.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -3.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 12 2 1 1 0 0 0
+ 2 21 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 18 4 1 6 0 0 0
+ 4 54 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 15 1 0 0 0 0
+ 11 31 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 25 1 1 0 0 0
+ 19 41 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 27 2 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+6442293
+
+> <PUBCHEM_COMPOUND_CID>
+6442293
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+690
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-5-13-8-11(2)20(4,25)19(24)26-10-14-16(27-12(3)22)9-21-7-6-15(17(14)21)28-18(13)23/h5,11,14-17,25H,6-10H2,1-4H3/b13-5-/t11-,14+,15-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FUOIHFZKSQBMKK-XRKWPLKMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)OC(=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 5
+11 31 5
+19 25 5
+12 2 5
+18 4 6
+9 29 5
+
+$$$$ +6442685
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 2.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -1.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 2.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -1.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4683 0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 1.4470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 0.1380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4014 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -3.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -3.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1076 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7790 -0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7575 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0682 -2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4253 -0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4039 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 0.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0791 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -0.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -1.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9827 4.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2014 4.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8034 3.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -2.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.8517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -1.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -3.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3821 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6462 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6936 -4.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5691 -4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4788 -2.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2608 -2.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6575 -1.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2327 0.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2760 -1.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.0105 -0.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5317 0.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 33 2 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+6442685
+
+> <PUBCHEM_COMPOUND_CID>
+6442685
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+887
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9-/t20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DYLUSUNCJYDAKT-PCIXYTJNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC/C(=C/C)/C(=O)OCC1=C2[C@@H](C[C@@H](N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+13 14 8
+14 16 8
+15 16 8
+11 2 6
+9 13 8
+9 15 8
+
+$$$$ +6442687
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 2.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4683 -0.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.0034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.6146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4014 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7790 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7575 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0682 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4253 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4039 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 0.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0791 2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9827 3.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2014 4.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8034 3.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -3.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -2.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -1.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -3.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -3.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -4.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -3.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4788 -2.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2608 -2.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6575 -1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2327 0.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2760 -1.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.0105 -0.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5317 -0.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 33 2 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+6442687
+
+> <PUBCHEM_COMPOUND_CID>
+6442687
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+887
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9+/t20-,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DYLUSUNCJYDAKT-IFWBSMHISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC/C(=C\C)/C(=O)OCC1=C2[C@@H](C[C@@H](N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+13 14 8
+14 16 8
+15 16 8
+11 2 6
+9 13 8
+9 15 8
+
+$$$$ +6445133
+ CDK 0403162237
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4218 -1.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5692 -2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 1.6822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9402 1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -0.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -1.6055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8865 3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 2.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6495 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3081 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9014 -3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8777 -1.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0791 3.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 2.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1647 -1.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9467 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3434 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2562 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7774 0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0429 0.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1154 -1.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7187 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5007 -2.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2096 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8359 -0.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4399 -2.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4873 -3.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3629 -3.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -0.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -1.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 24 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 12 3 1 1 0 0 0
+ 3 49 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 4 50 1 0 0 0 0
+ 16 5 1 1 0 0 0
+ 5 25 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 30 1 0 0 0 0
+ 10 15 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M END
+> <cdk:Title>
+6445133
+
+> <PUBCHEM_COMPOUND_CID>
+6445133
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+647
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvbAsZmHUAhn4AHb6Yfw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,10,14,16,25-26H,9,11-12H2,1-6H3/b13-7+/t14-,16-,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IAXLVILDXLCQDO-IYEGRXQXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+409.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.47334
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1=C(C=C2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@H]1CCN2C1=C(C=C2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+107
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+10 15 8
+15 19 8
+17 19 8
+12 3 5
+16 5 5
+8 10 8
+8 17 8
+
+$$$$ +6912281
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7494 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0992 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0976 2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 47 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+6912281
+
+> <PUBCHEM_COMPOUND_CID>
+6912281
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BTHCJHQOYFUIMG-CDQUAFCBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 22 5
+15 3 6
+7 25 5
+8 26 5
+9 27 5
+
+$$$$ +10086314
+ CDK 0403162237
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 5.8041 -0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 3.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4505 0.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 2.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5472 1.0265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4935 0.7217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5962 0.7175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0771 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4935 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7826 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0933 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4254 -2.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0718 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7361 -3.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3825 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7146 -3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 0.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1060 0.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9838 0.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 1.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 1.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0308 2.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2424 2.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5476 1.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5476 1.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -1.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -1.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8188 -2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 -1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3220 -3.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9891 -2.6701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9072 -3.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 1 0 0 0
+ 1 15 1 0 0 0 0
+ 2 13 2 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 15 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 14 1 1 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+M END
+> <cdk:Title>
+10086314
+
+> <PUBCHEM_COMPOUND_CID>
+10086314
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+471
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiHSGAACAAAkAAAIiAEICMgKJjqAtRiHMQAmxgGYqYf/3CLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (1S,7R,8S)-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,7R,8S)-7-benzoyloxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H17NO5/c1-21-16(20)11-9-13(18)17-8-7-12(14(11)17)22-15(19)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+,14-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BLPXTYJXRFGMQV-SCRDCRAPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+303.110673
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H17NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+303.30988
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(=O)C1CC(=O)N2C1C(CC2)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)C3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+72.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+303.110673
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 5
+16 18 8
+16 19 8
+18 20 8
+19 21 8
+20 22 8
+21 22 8
+7 23 5
+9 14 5
+
+$$$$ +10344513
+ CDK 0403162237
+
+ 59 62 0 0 0 0 0 0 0 0999 V2000
+ 9.2957 -1.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5000 0.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7788 2.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8006 -1.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4479 -1.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9421 -0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5000 2.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0388 1.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0388 0.1745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.0878 -0.1346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.9851 -0.1303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5687 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9851 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5000 0.6745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.0878 1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7788 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2742 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0000 1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0000 1.5405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.5849 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4916 -2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9170 -2.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5634 -2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0000 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2277 -3.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8741 -3.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2062 -4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0399 -0.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5262 -0.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5976 -0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0295 0.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0295 1.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5224 1.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7340 2.0461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2185 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3800 1.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9020 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3000 -2.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0813 -2.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3104 -2.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9775 -1.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6200 3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1900 1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8137 -4.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4807 -3.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 1.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8800 0.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 0.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3988 -4.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8100 4.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1900 4.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 15 2 1 1 0 0 0
+ 2 19 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 19 2 0 0 0 0
+ 20 8 1 1 0 0 0
+ 8 30 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 35 1 6 0 0 0
+ 11 15 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 36 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 23 27 1 0 0 0 0
+ 24 28 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 29 2 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 32 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 33 2 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 31 2 0 0 0 0
+ 28 51 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 52 1 0 0 0 0
+ 30 53 1 0 0 0 0
+ 30 54 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 31 56 1 0 0 0 0
+ 32 34 2 0 0 0 0
+ 32 57 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 58 1 0 0 0 0
+ 34 59 1 0 0 0 0
+M END
+> <cdk:Title>
+10344513
+
+> <PUBCHEM_COMPOUND_CID>
+10344513
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+773
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYyCIMABACIAiHSGAICAAAkAAAIiAFICMgLJj6AtRyHMQAn5gGaqYf/3KLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenyl-acetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-1-oxo-2-phenylethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (1S,2R,7S,8R)-2-[(2S)-2-methoxy-2-phenyl-ethanoyl]oxy-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2R,7S,8R)-7-benzoyloxy-3-keto-2-[(2S)-2-methoxy-2-phenyl-acetyl]oxy-pyrrolizidine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H25NO8/c1-31-20(15-9-5-3-6-10-15)25(30)34-21-18(24(29)32-2)19-17(13-14-26(19)22(21)27)33-23(28)16-11-7-4-8-12-16/h3-12,17-21H,13-14H2,1-2H3/t17-,18-,19-,20-,21+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JXPIBNWRJNJPNQ-UQVNRYHBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.7
+
+> <PUBCHEM_EXACT_MASS>
+467.158017
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H25NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+467.4679
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(C1=CC=CC=C1)C(=O)OC2C(C3C(CCN3C2=O)OC(=O)C4=CC=CC=C4)C(=O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CO[C@@H](C1=CC=CC=C1)C(=O)O[C@@H]2[C@H]([C@@H]3[C@H](CCN3C2=O)OC(=O)C4=CC=CC=C4)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+467.158017
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+10 35 6
+11 17 6
+15 2 5
+21 24 8
+21 25 8
+23 26 8
+23 27 8
+24 28 8
+25 29 8
+26 32 8
+27 33 8
+28 31 8
+29 31 8
+32 34 8
+33 34 8
+20 8 5
+
+$$$$ +10433214
+ CDK 0403162237
+
+ 66 67 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.3475 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7226 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6796 0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0118 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0333 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4239 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9353 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6182 0.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8606 -0.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6364 -2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7805 -0.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5381 -0.3677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0099 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8854 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8380 0.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3494 1.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4738 1.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5212 0.9106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.9541 1.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 23 1 0 0 0 0
+ 5 29 1 0 0 0 0
+ 6 27 1 0 0 0 0
+ 6 66 1 0 0 0 0
+ 7 29 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 32 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 6 0 0 0
+ 10 33 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 2 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 27 31 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 30 60 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 31 65 1 0 0 0 0
+M END
+> <cdk:Title>
+10433214
+
+> <PUBCHEM_COMPOUND_CID>
+10433214
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+740
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACBBYAoQAHUAAHIACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-hydroxy-3-methyl-butanoyl)oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-[(3-hydroxy-3-methyl-1-oxobutoxy)methyl]-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-hydroxy-3-methylbutanoyl)oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-methyl-3-oxidanyl-butanoyl)oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-[(3-hydroxy-3-methyl-butanoyl)oxymethyl]but-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO7/c1-6-15(3)21(26)31-18-9-11-24-10-8-17(20(18)24)14-30-22(27)16(7-2)13-29-19(25)12-23(4,5)28/h6-7,17-18,20,28H,8-14H2,1-5H3/b15-6-,16-7-/t17-,18-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IFOJBJYZVQYKHB-HEWCMQNGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+437.241352
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+437.5265
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)COC(=O)CC(C)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/COC(=O)CC(C)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+437.241352
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+9 32 5
+
+$$$$ +10497165
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 6.2320 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 -1.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2151 0.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5752 3.0458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3660 2.0740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5000 1.5740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2320 1.5740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4849 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0796 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5640 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9691 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.1580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9659 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4659 -1.4168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9659 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6306 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0832 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9410 2.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7639 1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 1.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2702 0.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0313 1.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5249 1.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5684 2.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1536 3.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4352 3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3345 1.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5056 2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1200 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0220 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3833 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0736 -2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 -1.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0159 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7115 -2.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2453 -2.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6560 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8460 0.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5104 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1338 -1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9290 -3.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7759 -3.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0029 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 48 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+10497165
+
+> <PUBCHEM_COMPOUND_CID>
+10497165
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/b11-9-/t12-,13+,14+,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-CBUSBSAZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 5
+15 3 6
+7 25 6
+8 26 5
+9 27 6
+
+$$$$ +10502318
+ CDK 0403162237
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 2.1045 2.9544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3415 1.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8292 -1.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4011 -1.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0970 2.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2281 -2.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8090 1.3721 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6180 0.7843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3084 -0.1603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4271 1.3721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0063 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1180 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3143 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1180 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2016 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2469 -0.0900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4131 -1.2322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7570 -0.4908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3408 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8365 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4318 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8235 -2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1622 -0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0757 -1.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9153 -1.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3057 0.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1394 -0.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6897 0.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6952 1.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4403 0.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1828 2.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5116 2.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7079 -0.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3789 -0.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7245 2.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0532 2.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4040 2.1308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7282 1.4026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6233 -0.9311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8361 -1.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3320 -0.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6307 0.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8150 0.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2662 0.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3513 1.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9124 -1.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7296 -0.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4120 0.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6114 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4865 -2.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5401 -1.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5806 -0.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3935 -1.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2501 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 23 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 15 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 27 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 28 1 6 0 0 0
+ 10 14 1 0 0 0 0
+ 10 29 1 6 0 0 0
+ 11 13 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 24 1 1 0 0 0
+ 18 19 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 25 1 1 0 0 0
+ 19 20 1 0 0 0 0
+ 19 26 1 6 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+10502318
+
+> <PUBCHEM_COMPOUND_CID>
+10502318
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+629
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAAAAAAHgIAAAAADXzhgEYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAH4/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29ClNO5/c1-12-8-18(2)9-15(22)25-14-5-7-21(11-20)6-4-13(16(14)21)10-24-17(23)19(12,3)26-18/h12-14,16H,4-11H2,1-3H3/q+1/t12-,13-,14-,16-,18-,19+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JJCDRTHMNMTXBJ-AXKYUECFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+386.173426
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29ClNO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+386.89026
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(CC(=O)OC3CC[N+]4(C3C(CC4)COC(=O)C1(O2)C)CCl)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3[C@H](CC4)COC(=O)[C@]1(O2)C)CCl)C
+
+> <PUBCHEM_CACTVS_TPSA>
+61.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+386.173426
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 29 6
+17 24 5
+18 25 5
+19 26 6
+7 15 6
+8 27 6
+9 28 6
+
+$$$$ +10572291
+ CDK 0403162237
+
+ 57 60 0 0 0 0 0 0 0 0999 V2000
+ 5.6490 2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4170 1.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4378 -1.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4272 1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8829 0.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9922 4.7327 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.7830 3.7609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9170 3.2609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6490 3.2609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9019 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4966 3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9810 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3861 3.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 -0.4712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9170 -0.4712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3653 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6241 0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9170 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9173 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2997 -1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9582 -2.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4790 -3.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4792 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9994 -3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5202 -4.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5205 -4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3580 4.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1809 3.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4260 2.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6872 2.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4483 2.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9419 3.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9854 4.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5706 5.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8522 5.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7515 3.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9226 4.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3155 1.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3181 2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5251 -0.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9797 -0.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1860 0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9321 0.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2975 -0.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9025 -1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7269 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5369 -1.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8725 -1.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4425 -2.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4235 -1.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1566 -2.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6193 -3.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3802 -3.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8429 -5.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2233 -5.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 22 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 29 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 30 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 31 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 6 0 0 0
+ 16 42 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+10572291
+
+> <PUBCHEM_COMPOUND_CID>
+10572291
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFICIgLJjKAsRyHMAAmwAGaqAf69ioOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H29NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17?,18+,20+,22+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LCNPKRKJAWTVHU-RPUYZDEMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+387.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+387.46936
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+387.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 21 6
+23 24 8
+23 25 8
+24 26 8
+25 27 8
+26 28 8
+27 28 8
+15 3 5
+7 29 6
+8 30 3
+9 31 6
+
+$$$$ +10717096
+ CDK 0403162237
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 5.2180 3.9448 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2320 -0.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4458 -2.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 -2.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5752 2.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3660 1.2781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5000 0.7781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0796 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2320 0.7781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5640 2.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4849 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9691 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.9539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4659 -2.2127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4659 -2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9659 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6306 -2.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0747 -1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 -3.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9410 2.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7639 1.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5249 0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5684 1.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 0.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1536 2.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4352 2.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2702 -0.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0313 0.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3345 0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5056 1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3605 3.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5248 2.5064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1200 -0.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2666 -1.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 -2.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3833 -3.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0736 -3.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0159 -3.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7115 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2453 -2.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5666 -1.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4521 -0.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5828 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1338 -2.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9290 -4.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7759 -4.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0029 -3.6348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 52 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 27 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 28 1 1 0 0 0
+ 10 13 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 31 1 6 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 6 0 0 0
+ 20 42 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <cdk:Title>
+10717096
+
+> <PUBCHEM_COMPOUND_CID>
+10717096
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+623
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAEAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgIACAAADXzhgEYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29ClNO5/c1-12-8-13(2)19(3,24)18(23)25-10-14-4-6-21(11-20)7-5-15(17(14)21)26-16(22)9-12/h9,13-15,17,24H,4-8,10-11H2,1-3H3/q+1/b12-9-/t13-,14-,15-,17-,19-,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LGHRCDVEZVROEB-DDYGGJQXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+386.173426
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29ClNO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+386.89026
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CC[N+]3(C2C(CC3)COC(=O)C1(C)O)CCl)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)CCl)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+72.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+386.173426
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 31 6
+20 25 6
+19 5 5
+7 15 3
+8 27 6
+9 28 5
+
+$$$$ +10738499
+ CDK 0403162237
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 6.5475 0.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9495 0.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 -1.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3155 -0.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6992 -0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -3.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8907 3.3163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6815 2.3445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8155 1.8445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5475 1.8445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.8004 1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3951 2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8794 3.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2846 2.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8155 0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1906 -1.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.3155 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1906 -1.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6906 -0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6906 -2.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8155 -0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5567 -1.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9318 -2.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6906 -0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3500 -2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9660 -2.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2565 3.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0794 2.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 1.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5857 1.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3468 1.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8404 2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8839 2.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4690 3.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7507 4.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6500 2.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8210 2.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0275 0.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4261 0.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8106 -1.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1537 -2.6635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0006 -2.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4302 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3330 -2.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7714 -3.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5307 -2.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2276 -0.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0006 -0.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1537 -0.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9726 -2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8419 -2.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7275 -1.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -2.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -3.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 -3.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 26 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 28 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 14 1 0 0 0 0
+ 10 30 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 24 1 6 0 0 0
+ 18 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+10738499
+
+> <PUBCHEM_COMPOUND_CID>
+10738499
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-12-9-13(2)20(4,27-14(3)22)19(24)25-11-15-5-7-21-8-6-16(18(15)21)26-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/b12-10-/t13-,15-,16-,18-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SQXZSOKMIUYJBP-GWJCICOPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 6
+18 24 6
+16 3 5
+8 28 6
+9 29 5
+
+$$$$ +10739462
+ CDK 0403162237
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 5.2229 3.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5475 0.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9495 0.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 -2.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3155 -0.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6992 -1.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -3.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8907 2.9957 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6815 2.0238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8155 1.5238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5475 1.5238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3951 2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8794 3.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8004 1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2846 2.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8155 0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3155 -0.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6906 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1906 -1.8081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1906 -1.8081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8155 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6906 -2.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5567 -2.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9318 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6906 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3500 -2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9660 -3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2565 2.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0794 1.9488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 1.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8404 1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8839 2.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4690 3.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7507 3.7052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5857 0.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3468 1.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6500 1.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8210 2.5017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0275 -0.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4261 0.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8806 -1.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4302 -1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1537 -2.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0006 -3.2111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3330 -2.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7714 -3.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5307 -2.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2276 -1.2521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0006 -0.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1537 -0.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9726 -3.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8419 -3.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7275 -2.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8395 -2.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4011 -3.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1605 -3.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 19 4 1 1 0 0 0
+ 4 27 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 14 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 15 1 0 0 0 0
+ 11 31 1 6 0 0 0
+ 12 14 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 25 1 6 0 0 0
+ 20 42 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+10739462
+
+> <PUBCHEM_COMPOUND_CID>
+10739462
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+705
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAEAAAADXzhgAYCCAMQBACIAiDSCAIAAAAgAAAgCAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-12-9-13(2)20(4,28-14(3)22)19(24)26-11-15-5-7-21(25)8-6-16(18(15)21)27-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/b12-10-/t13-,15-,16-,18-,20-,21?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZWSRKXMUQMZSQI-KIHUEXJLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CC[N+]3(C2C(CC3)COC(=O)C1(C)OC(=O)C)[O-])C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)[O-])/C
+
+> <PUBCHEM_CACTVS_TPSA>
+97
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 3
+10 30 5
+11 31 6
+20 25 6
+19 4 5
+9 29 6
+
+$$$$ +10787656
+ CDK 0403162237
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
+ 6.2320 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6473 1.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8627 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0185 -0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 -1.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5752 3.0458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3660 2.0740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5000 1.5740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0796 2.1730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4849 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2320 1.5740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5640 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9691 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9177 1.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8092 2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.1580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4659 -1.4168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4659 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9659 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6306 -2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0832 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5388 1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9410 2.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7639 1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5295 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2702 0.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0313 1.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 1.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1536 3.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4352 3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3345 1.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5056 2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1200 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4943 1.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2903 1.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0220 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3833 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0736 -2.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 -1.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0159 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7115 -2.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2453 -2.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6560 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8460 0.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5104 -0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1338 -1.5295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8196 1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0915 2.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2579 2.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9290 -3.4589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7759 -3.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0029 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 28 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 21 6 1 1 0 0 0
+ 6 54 1 0 0 0 0
+ 7 20 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 30 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 31 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 17 1 1 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 35 1 6 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 27 1 6 0 0 0
+ 22 44 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 29 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M END
+> <cdk:Title>
+10787656
+
+> <PUBCHEM_COMPOUND_CID>
+10787656
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+705
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBoAoQAHUAAGgACbIQP42LOOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO7/c1-12-7-13(2)21(3,26)20(25)28-11-14-9-15(10-17(23)27-4)22-6-5-16(19(14)22)29-18(24)8-12/h8,13-16,19,26H,5-7,9-11H2,1-4H3/b12-8-/t13-,14-,15-,16-,19-,21-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+REORBMULUMCELM-JFJOTHBMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+409.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+409.47334
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3CC(=O)OC)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](C[C@@H]3CC(=O)OC)COC(=O)[C@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+409.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 31 5
+11 17 5
+13 35 6
+22 27 6
+21 6 5
+9 30 6
+
+$$$$ +11233017
+ CDK 0403162237
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.5061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.7806 1.2013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 1.1970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3160 -1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 0.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9822 0.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7666 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3599 -1.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2556 -2.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 0.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -2.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4194 -0.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9226 -1.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 6 0 0 0
+ 1 12 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 26 1 1 0 0 0
+ 5 7 1 0 0 0 0
+ 5 11 1 6 0 0 0
+ 5 27 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 28 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 29 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 31 1 0 0 0 0
+ 8 32 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 33 1 0 0 0 0
+ 9 34 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 10 36 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 11 38 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 12 40 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 13 42 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 18 2 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 17 21 2 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+11233017
+
+> <PUBCHEM_COMPOUND_CID>
+11233017
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+390
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwAIMABACAAiBCAAACAAAgAAAIiAAICIgKJiKAsRiHMAAmwAGYqAfw0CIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,7S,8R)-1-benzyloxy-7-(benzyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,7S,8R)-1-benzoxy-7-(benzoxymethyl)pyrrolizidine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H27NO2/c1-3-7-18(8-4-1)15-24-17-20-11-13-23-14-12-21(22(20)23)25-16-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2/t20-,21-,22-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LOTLURLCPLQVRY-YPAWHYETSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.6
+
+> <PUBCHEM_EXACT_MASS>
+337.204179
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H27NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.45528
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1COCC3=CC=CC=C3)OCC4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@H]([C@H]2[C@H]1COCC3=CC=CC=C3)OCC4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+21.7
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.204179
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 6
+14 16 8
+14 17 8
+15 18 8
+15 19 8
+16 20 8
+17 21 8
+18 23 8
+19 24 8
+20 22 8
+21 22 8
+23 25 8
+24 25 8
+4 26 5
+5 11 6
+
+$$$$ +11303112
+ CDK 0403162237
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 6.1057 -0.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 1.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3949 -1.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6106 -0.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2579 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 1.6546 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8488 0.6546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7951 0.3499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8978 0.3456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3100 1.1546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8978 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7951 1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3787 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0842 -0.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7521 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7306 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0412 -1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3734 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8500 -0.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4075 0.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2854 0.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0285 0.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1500 2.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3608 2.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3324 2.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5440 2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8395 0.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8395 1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5166 -1.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.6915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9833 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2257 0.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3444 -0.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7511 0.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4238 -1.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5882 -0.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1421 -2.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8998 -2.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4190 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 10 2 1 1 0 0 0
+ 2 31 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 4 40 1 0 0 0 0
+ 5 14 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 6 0 0 0
+ 8 13 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 1 0 0 0
+ 9 22 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+M END
+> <cdk:Title>
+11303112
+
+> <PUBCHEM_COMPOUND_CID>
+11303112
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+350
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcACAMABgAIAACQCAAAAAAAAAAAAAEIAAASEB4AgAAnQAAHIACUAAH++AoOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO5/c15-8-7-14-5-4-9(12(14)11(8)13(16)17)19-10-3-1-2-6-18-10/h8-12,15H,1-7H2,(H,16,17)/t8-,9-,10?,11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VXNQUPDVMMJUAB-VMDHPBBASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-1.8
+
+> <PUBCHEM_EXACT_MASS>
+271.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+271.30954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CCOC(C1)OC2CCN3C2C(C(C3)O)C(=O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CCOC(C1)O[C@H]2CCN3[C@@H]2[C@H]([C@H](C3)O)C(=O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+79.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+271.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+15 30 3
+10 2 5
+7 20 6
+9 14 5
+
+$$$$ +11369281
+ CDK 0403162237
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 -0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9865 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 1.6590 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 0.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 0.3500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4716 0.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9865 1.1590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7393 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5546 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9670 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 -0.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 -0.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 -0.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7051 1.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 2.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6765 1.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6114 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3460 -1.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8671 -0.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9479 -1.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4267 -2.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1612 -1.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5737 0.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0948 0.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3603 0.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 9 2 1 1 0 0 0
+ 2 30 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 13 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 20 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 1 0 0 0
+ 7 21 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+M END
+> <cdk:Title>
+11369281
+
+> <PUBCHEM_COMPOUND_CID>
+11369281
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+339
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEB4AgAAHQAAHIACQAAH+2AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl (1R,2R,7S,8R)-7-tert-butoxy-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R,2R,7S,8R)-2-hydroxy-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl (1R,2R,7S,8R)-2-hydroxy-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl (1R,2R,7S,8R)-7-[(2-methylpropan-2-yl)oxy]-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R,2R,7S,8R)-7-tert-butoxy-2-hydroxy-pyrrolizidine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H25NO4/c1-5-18-13(17)11-9(16)8-15-7-6-10(12(11)15)19-14(2,3)4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MNIXWHHTEZTIOY-BJDJZHNGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+271.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+271.3526
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C(CN2C1C(CC2)OC(C)(C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)[C@H]1[C@H](CN2[C@H]1[C@H](CC2)OC(C)(C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+59
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+271.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+9 2 5
+6 20 6
+7 13 5
+
+$$$$ +14287858
+ CDK 0403162237
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5205 -2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1678 -2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 1.5120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0964 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2285 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5842 -2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1478 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9028 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3282 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 42 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 22 1 0 0 0 0
+ 5 46 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 12 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 23 2 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 25 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+M END
+> <cdk:Title>
+14287858
+
+> <PUBCHEM_COMPOUND_CID>
+14287858
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+615
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvbAsZmHUAhn4AHb+Yf4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H21NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,6,14,20,23H,2,5,7-10H2,1H3/b12-3+/t14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MBDAQMQGMNJGEY-QCMGUAFYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.5
+
+> <PUBCHEM_EXACT_MASS>
+347.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+347.36244
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+347.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 14 8
+13 14 8
+16 3 6
+7 13 8
+7 9 8
+8 26 5
+9 12 8
+
+$$$$ +14589311
+ CDK 0403162237
+
+ 57 60 0 0 0 0 0 0 0 0999 V2000
+ 3.6180 -0.1186 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2747 -2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4271 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6825 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7676 -0.8874 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1496 -0.8874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9586 -1.4752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4586 0.0636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.2683 -2.4198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4586 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2624 -2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5704 -1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3406 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6798 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8708 0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8090 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2776 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8763 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0302 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2058 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6898 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2885 1.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2212 -0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3968 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6953 2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6463 -1.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7401 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3428 -3.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0651 0.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3938 0.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1977 -3.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8688 -2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1364 -1.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8814 -0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7866 0.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9939 0.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8942 1.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6242 0.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5287 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6658 -1.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5318 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7074 0.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5702 1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7042 1.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8984 0.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7612 1.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8952 1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3644 1.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 1.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6356 0.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7196 0.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8568 -0.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7228 -0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9420 3.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6719 1.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3308 2.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 13 1 6 0 0 0
+ 6 14 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 27 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 15 1 1 0 0 0
+ 8 28 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 15 17 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 21 55 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 56 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 57 1 0 0 0 0
+M END
+> <cdk:Title>
+14589311
+
+> <PUBCHEM_COMPOUND_CID>
+14589311
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+566
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAgAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAWLAABAAAAHhAAAEAADzzhuAZyCIMABAGIAiDSCAACAAAgAAAIiAEIAIgKID6AkRGHIAAnoACYiAf+2PKPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H31NO3Si/c1-20(2,3)26(4,5)24-14-21-16(15-9-7-6-8-10-15)13-22-12-11-17(18(21)22)25-19(21)23/h6-10,16-18H,11-14H2,1-5H3/t16-,17-,18+,21+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YHTKEMVQVPEAKU-WIRSXHRWSA-N
+
+> <PUBCHEM_EXACT_MASS>
+373.20732
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H31NO3Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+373.56124
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)[Si](C)(C)OCC12C(CN3C1C(CC3)OC2=O)C4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)[Si](C)(C)OC[C@]12[C@H](CN3[C@H]1[C@@H](CC3)OC2=O)C4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+38.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+373.20732
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 17 8
+15 18 8
+17 21 8
+18 22 8
+21 26 8
+22 26 8
+6 13 6
+7 27 6
+8 15 5
+9 29 6
+
+$$$$ +14589313
+ CDK 0403162237
+
+ 48 52 0 0 0 0 0 0 0 0999 V2000
+ 7.3973 -2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5496 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8051 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8452 0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8902 -0.8874 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.0812 -1.4752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.2722 -0.8874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.5812 0.0636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3909 -2.4198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.5812 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3850 -2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6930 -1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8024 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4632 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9934 0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4002 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9989 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8124 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4111 1.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7406 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8179 2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8271 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7226 -1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1045 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8090 -1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7689 -1.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8627 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4654 -3.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1877 0.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5164 0.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3203 -3.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9914 -2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2590 -1.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0040 -0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9092 0.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1165 0.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0168 1.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7467 0.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0646 3.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7945 1.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4534 2.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 0.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2242 -1.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6029 0.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7442 -2.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4336 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 28 1 6 0 0 0
+ 7 8 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 15 1 1 0 0 0
+ 8 29 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 30 1 6 0 0 0
+ 10 31 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+M END
+> <cdk:Title>
+14589313
+
+> <PUBCHEM_COMPOUND_CID>
+14589313
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+595
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAWLAABQAAAHgAAAAAADzzhmAYwCIMABACIAiDSCAACAAAkAAAIiAEICMgKJj6AtRmHMQAn4AGYqYf+2PKPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H21NO4/c24-20(16-9-5-2-6-10-16)26-14-22-17(15-7-3-1-4-8-15)13-23-12-11-18(19(22)23)27-21(22)25/h1-10,17-19H,11-14H2/t17-,18-,19+,22+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HSHQVVGEZVTGHA-IWQHBPENSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+363.147058
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H21NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+363.40644
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CC(C3(C2C1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2C[C@@H]([C@]3([C@@H]2[C@@H]1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+363.147058
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 16 8
+15 17 8
+16 18 8
+17 19 8
+18 21 8
+19 21 8
+22 23 8
+22 24 8
+23 25 8
+24 26 8
+25 27 8
+26 27 8
+6 28 6
+7 14 6
+8 15 5
+9 30 6
+
+$$$$ +14659818
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 6.1945 3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -1.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.0151 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.0151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 0.7104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 0.7061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1407 2.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 -1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -1.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 -0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 -2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 0.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 2.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 2.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -2.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -2.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -1.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6182 -0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8606 -0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6157 -3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 -3.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 -2.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 -2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 -0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 10 2 1 6 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 52 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+14659818
+
+> <PUBCHEM_COMPOUND_CID>
+14659818
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+/t14-,15-,16-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-REMLJIELSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](CC2)COC(=O)/C(=C/C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 6
+8 26 5
+9 15 6
+
+$$$$ +16082455
+ CDK 0403162237
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 7.2957 -1.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5687 -0.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8006 -1.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8006 1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 0.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4479 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4479 2.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5849 -2.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0687 0.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0388 0.4956 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0388 -0.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0878 -0.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.9851 -0.8091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0878 0.8046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.0044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9851 0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5687 -0.0044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.7788 -1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7788 1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2742 -1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0687 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4916 2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4916 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5135 3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5634 -3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5687 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0400 -1.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5262 -1.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5976 -0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5262 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2185 0.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5224 1.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7340 1.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8504 0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8880 -1.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2948 -1.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1763 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4861 1.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1056 3.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5132 3.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9019 -2.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3000 -3.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0813 -3.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 0.8617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6424 3.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9070 3.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3846 2.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4355 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1701 -3.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6912 -2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1056 1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8787 2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0317 2.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14 1 1 1 0 0 0
+ 1 22 1 0 0 0 0
+ 18 2 1 6 0 0 0
+ 2 23 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 5 26 1 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 20 2 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 30 1 1 0 0 0
+ 13 16 1 0 0 0 0
+ 13 19 1 1 0 0 0
+ 13 31 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 20 1 1 0 0 0
+ 15 33 1 0 0 0 0
+ 16 21 1 6 0 0 0
+ 16 34 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <cdk:Title>
+16082455
+
+> <PUBCHEM_COMPOUND_CID>
+16082455
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+585
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAcCCAMABAAIAACQCAAAAAAAAAAAAAGIAAATABoAgCAnAAAGAACWAAH////egAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O3-ethyl O1,O2-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylic acid O3-ethyl ester O1,O2-dimethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+3-O-ethyl 1-O,2-O-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O3-ethyl O1,O2-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)pyrrolizidine-1,2,3-tricarboxylic acid O3-ethyl ester O1,O2-dimethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO10/c1-6-27-18(22)14-12(17(21)26-5)11(16(20)25-4)13-15(29-9-24-3)10(7-19(13)14)28-8-23-2/h10-15H,6-9H2,1-5H3/t10-,11-,12-,13-,14-,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KYMKILWLXLPJDK-WCBJTDJXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.3
+
+> <PUBCHEM_EXACT_MASS>
+419.179146
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO10
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+419.42356
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C(C(C2N1CC(C2OCOC)OCOC)C(=O)OC)C(=O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)[C@@H]1[C@H]([C@@H]([C@@H]2N1C[C@@H]([C@H]2OCOC)OCOC)C(=O)OC)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+119
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+419.179146
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 1 5
+12 30 5
+13 19 5
+15 20 5
+16 21 6
+18 2 6
+
+$$$$ +21144858
+ CDK 0403162237
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
+ 4.8858 -0.2419 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7848 -0.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9945 -1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7733 -0.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2214 2.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4491 1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5279 -2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4276 1.4481 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5279 -1.5020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5768 -1.1930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4741 -1.1973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.9890 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5768 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4741 -2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0577 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5823 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7633 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2167 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0739 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5257 1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2386 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4061 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0524 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8566 2.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5694 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8784 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7168 2.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3631 2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6953 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5287 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0866 -1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5283 -1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5283 -2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0399 -3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8290 -3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2231 -3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0115 -3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5186 -2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5186 -1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7838 -0.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3771 -0.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1322 1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0470 -0.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0648 -1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3834 -1.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9352 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4665 0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0482 2.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9630 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4636 2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3027 3.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5554 0.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9698 2.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8879 3.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6320 2.6192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 56 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 53 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 31 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 28 2 0 0 0 0
+ 24 29 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 52 1 0 0 0 0
+ 29 30 2 0 0 0 0
+ 29 54 1 0 0 0 0
+ 30 55 1 0 0 0 0
+M CHG 1 6 -1
+M CHG 1 8 1
+M END
+> <cdk:Title>
+21144858
+
+> <PUBCHEM_COMPOUND_CID>
+21144858
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB7OAAAAAAAIAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgCUCAAADDzhmAYyyINQRACIAiTSSACCAAAgAgAoiAEIbIoKJjqAsZmHMABm0AGY6Af+2CIOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+N-hydroxy-2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]benzeneamine oxide
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-hydroxy-2-[[7-methoxycarbonyl-7-(phenylseleno)-1,2,3,5,6,8-hexahydropyrrolizin-1-yl]oxymethyl]benzeneamine oxide
+
+> <PUBCHEM_IUPAC_NAME>
+N-hydroxy-2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]benzeneamine oxide
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]-N-oxidanyl-benzeneamine oxide
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-[[7-carbomethoxy-7-(phenylseleno)pyrrolizidin-1-yl]oxymethyl]-N-hydroxy-benzeneamine oxide
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H26N2O5Se/c1-28-21(25)22(30-17-8-3-2-4-9-17)12-14-23-13-11-19(20(22)23)29-15-16-7-5-6-10-18(16)24(26)27/h2-10,19-20,24,26H,11-15H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AAPNYECJGIEDCA-UHFFFAOYSA-N
+
+> <PUBCHEM_EXACT_MASS>
+478.100693
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H26N2O5Se
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+477.41224
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4
+
+> <PUBCHEM_CACTVS_TPSA>
+80.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+478.100693
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 16 3
+18 20 8
+18 21 8
+19 23 8
+19 24 8
+11 2 3
+20 25 8
+21 26 8
+23 28 8
+24 29 8
+25 27 8
+26 27 8
+28 30 8
+29 30 8
+9 7 3
+
+$$$$ +21581303
+ CDK 0403162237
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 6.2320 0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 0.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0185 -1.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 -1.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5752 2.8666 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3660 1.8948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5000 1.3948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2320 1.3948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0796 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5640 2.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4849 1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9691 2.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -1.3372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4659 -1.5960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4659 -1.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9659 -2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9659 -2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6306 -2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0832 -0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9410 2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1612 3.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7639 1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 1.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5249 1.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5684 2.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1536 3.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4352 3.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2702 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0313 0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3345 1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5056 2.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1200 0.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0220 -1.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3833 -2.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0736 -3.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0859 -1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0159 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7115 -2.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2453 -2.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6560 -0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8460 -0.0994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5104 -0.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1338 -1.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9290 -3.6381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7759 -3.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0029 -3.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 49 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 26 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 27 1 1 0 0 0
+ 9 13 1 0 0 0 0
+ 9 28 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 1 0 0 0
+ 18 39 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+21581303
+
+> <PUBCHEM_COMPOUND_CID>
+21581303
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQCAAADXzhgAYCCAPABgCIAiDSCAIAAAAgAAAACIFIAEgDBBIAoQAHUAAGkACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/p+1/b11-9-/t12-,13+,14+,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-CBUSBSAZSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+338.196748
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H28NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+338.41862
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CC[NH+]3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C/C(=C\C(=O)O[C@@H]2CC[NH+]3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+77.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+338.196748
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+18 23 5
+17 4 6
+7 25 6
+8 27 5
+9 28 6
+
+$$$$ +21626760
+ CDK 0403162237
+
+ 70 71 0 0 0 0 0 0 0 0999 V2000
+ 2.9782 -1.6024 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9151 -2.5420 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0261 0.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3153 -0.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 3.1835 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 2.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7369 1.8788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8396 1.8745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.3205 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 3.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0476 0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3367 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6259 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6044 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 -2.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7702 -0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2257 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8656 -2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9646 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2995 1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2780 1.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 3.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 3.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 4.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 4.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 3.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7911 3.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7911 2.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4338 0.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0270 0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5308 1.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9385 0.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7229 -0.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3162 -0.8482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2437 0.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6514 -0.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9779 -2.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5703 -1.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0121 -1.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6054 -2.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2182 -1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6250 -0.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5796 -2.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 -3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7925 -2.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6413 -0.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1638 -0.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0582 -2.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4549 -2.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6730 -1.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6364 -3.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4184 -4.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8151 -3.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7720 -2.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3752 -3.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1572 -3.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 2 27 1 0 0 0 0
+ 10 3 1 1 0 0 0
+ 3 16 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 28 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 29 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 18 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 21 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 22 55 1 0 0 0 0
+ 23 56 1 0 0 0 0
+ 23 57 1 0 0 0 0
+ 23 58 1 0 0 0 0
+ 24 59 1 0 0 0 0
+ 24 60 1 0 0 0 0
+ 24 61 1 0 0 0 0
+ 25 65 1 0 0 0 0
+ 25 66 1 0 0 0 0
+ 25 67 1 0 0 0 0
+ 26 62 1 0 0 0 0
+ 26 63 1 0 0 0 0
+ 26 64 1 0 0 0 0
+ 27 68 1 0 0 0 0
+ 27 69 1 0 0 0 0
+ 27 70 1 0 0 0 0
+M END
+> <cdk:Title>
+21626760
+
+> <PUBCHEM_COMPOUND_CID>
+21626760
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+425
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAAAADTzhoAdCCAMABAEAAAAAAAAAAAAAAAAAAAAIAAASAAIAgAAlAAAGAACUAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxymethyl)pyrrolizidin-1-yl]oxymethoxy]ethyl]silane
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H43NO4Si2/c1-26(2,3)13-11-22-16-24-15-18-7-9-21-10-8-19(20(18)21)25-17-23-12-14-27(4,5)6/h18-20H,7-17H2,1-6H3/t18-,19+,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JYTJTNKJCUSJCD-AABGKKOBSA-N
+
+> <PUBCHEM_EXACT_MASS>
+417.273062
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H43NO4Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+417.73072
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C[Si](C)(C)CCOCOCC1CCN2C1C(CC2)OCOCC[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[Si](C)(C)CCOCOC[C@H]1CCN2[C@@H]1[C@H](CC2)OCOCC[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+40.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+417.273062
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 3 5
+8 28 6
+9 15 6
+
+$$$$ +21670206
+ CDK 0403162237
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 6.1057 -1.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3787 0.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 0.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6106 -1.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2579 -1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 0.0900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7951 -0.2148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8978 -0.2191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3787 0.5900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7951 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 0.5900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8978 1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0842 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8787 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0627 -1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8780 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2904 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3787 2.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7447 0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0126 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3016 -2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8500 -0.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4075 -0.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2854 -0.3161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6604 0.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3324 1.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5440 1.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0285 0.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8971 -0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4183 0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6838 -0.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2713 -2.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7502 -2.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4847 -2.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9349 -2.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6694 -1.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1906 -0.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3226 2.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4757 2.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9156 2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6887 2.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8417 2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4347 0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2816 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0547 1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7026 1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 -2.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1100 -2.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8913 -2.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 11 2 1 1 0 0 0
+ 2 17 1 0 0 0 0
+ 13 3 1 1 0 0 0
+ 3 32 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 24 1 0 0 0 0
+ 6 15 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 25 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 6 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+M END
+> <cdk:Title>
+21670206
+
+> <PUBCHEM_COMPOUND_CID>
+21670206
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+506
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADEB4AgAAHQAAHJgCSAAH//A7OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+methyl (1S,2R,6R,7R,8R)-6,7-ditert-butoxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2R,6R,7R,8R)-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+methyl (1S,2R,6R,7R,8R)-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+methyl (1S,2R,6R,7R,8R)-6,7-bis[(2-methylpropan-2-yl)oxy]-2-oxidanyl-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2R,6R,7R,8R)-6,7-ditert-butoxy-2-hydroxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H29NO6/c1-16(2,3)23-9-8-18-11(13(9)24-17(4,5)6)10(15(21)22-7)12(19)14(18)20/h9-13,19H,8H2,1-7H3/t9-,10+,11-,12-,13+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KREDTELLGPNPSB-MLGHIDQZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+343.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+343.41526
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)(C)OC1CN2C(C1OC(C)(C)C)C(C(C2=O)O)C(=O)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)(C)O[C@@H]1CN2[C@@H]([C@H]1OC(C)(C)C)[C@@H]([C@H](C2=O)O)C(=O)OC
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+343.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+7
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+10 15 6
+11 2 5
+13 3 5
+8 25 6
+
+$$$$ +22524559
+ CDK 0403162237
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6401 2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7494 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9178 1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9490 2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 11 2 1 1 0 0 0
+ 2 38 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 18 5 1 6 0 0 0
+ 5 45 1 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <cdk:Title>
+22524559
+
+> <PUBCHEM_COMPOUND_CID>
+22524559
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+629
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4+/t12-,13+,14+,15+,18+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MCWACAVORNFEFS-OBAGGSNVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 5
+11 2 5
+18 5 6
+8 26 5
+9 27 5
+
+$$$$ +23305279
+ CDK 0403162237
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 -0.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6401 1.6291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -3.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -2.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6366 3.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.1648 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.1871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9430 0.6983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 0.6983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6401 1.6271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0318 2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.2347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1384 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1384 2.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7494 0.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9178 1.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 2.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 2.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 2.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 -0.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -3.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -3.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1396 1.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7584 2.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1371 3.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -3.3611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -3.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -3.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 12 2 1 1 0 0 0
+ 2 21 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 18 4 1 6 0 0 0
+ 4 54 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 29 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 15 1 0 0 0 0
+ 11 31 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 25 1 1 0 0 0
+ 19 41 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 27 2 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+23305279
+
+> <PUBCHEM_COMPOUND_CID>
+23305279
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+690
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO7/c1-5-13-8-11(2)20(4,25)19(24)26-10-14-16(27-12(3)22)9-21-7-6-15(17(14)21)28-18(13)23/h5,11,14-17,25H,6-10H2,1-4H3/b13-5+/t11-,14+,15-,16-,17-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FUOIHFZKSQBMKK-WAXDEFQOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+395.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+395.44676
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)OC(=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+395.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 5
+11 31 5
+19 25 5
+12 2 5
+18 4 6
+9 29 5
+
+$$$$ +44148183
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 -0.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 2.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -2.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4683 -0.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.0034 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 1.6146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4014 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 0.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 -1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7790 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7575 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0682 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4253 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4039 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 0.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0791 2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0901 0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -1.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9827 3.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2014 4.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8034 3.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -3.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -2.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 -0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 -1.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -3.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -3.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -3.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3614 -3.7246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6261 -4.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -3.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8818 -2.8627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4788 -2.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2608 -2.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6575 -1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2327 0.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2760 -1.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.0105 -0.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5317 -0.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 33 2 0 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+44148183
+
+> <PUBCHEM_COMPOUND_CID>
+44148183
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+887
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9+
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DYLUSUNCJYDAKT-LLCSTJSRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC/C(=C\C)/C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 3
+13 14 8
+14 16 8
+15 16 8
+11 2 3
+9 13 8
+9 15 8
+
+$$$$ +46861355
+ CDK 0403162237
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.6522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2721 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5787 1.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -1.7696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.2808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8603 0.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9904 0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4283 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4267 2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 0.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 0.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+46861355
+
+> <PUBCHEM_COMPOUND_CID>
+46861355
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+603
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADdzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/b13-5-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DBPADVXTTMANJT-ACAGNQJTSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+351.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.43726
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 23 3
+17 4 3
+7 14 3
+8 15 3
+9 13 3
+
+$$$$ +51413602
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 -0.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -0.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -2.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.3954 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.4177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9430 0.9289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2496 0.9289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0318 2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 1.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 1.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -2.0041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.5152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -2.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0834 3.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7494 0.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 2.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 2.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0992 1.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0976 2.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4800 -2.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -1.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3230 -3.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -3.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5630 -3.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -3.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -3.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 25 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 24 1 1 0 0 0
+ 7 11 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 26 1 1 0 0 0
+ 8 12 1 0 0 0 0
+ 8 27 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 20 1 1 0 0 0
+ 16 38 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 21 1 6 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 2 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+M CHG 1 5 1
+M END
+> <cdk:Title>
+51413602
+
+> <PUBCHEM_COMPOUND_CID>
+51413602
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+515
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQAAAADTzhgAYCCAPABACIAiDSCAAAAAAgAAAACIEIAEgCBBIAoQAHEAAGkACYIYP42BIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO4/c1-4-13-9-11(2)12(3)17(20)22-10-14-5-7-19-8-6-15(16(14)19)23-18(13)21/h4,11-12,14-16H,5-10H2,1-3H3/p+1/b13-4+/t11-,12-,14+,15+,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NSESUDTWEGLOPE-VLLWJIBDSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+2.9
+
+> <PUBCHEM_EXACT_MASS>
+322.201833
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H28NO4+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+322.41922
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CC[NH+]3C2C(CC3)OC1=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@@H]([C@@H](C(=O)OC[C@H]2CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+57
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+322.201833
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 20 5
+17 21 6
+6 24 5
+7 26 5
+8 27 5
+
+$$$$ +52340564
+ CDK 0403162237
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.4530 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.4753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 0.9865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4949 2.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.9465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.4576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5464 3.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 0.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 2.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5623 1.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5606 2.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -3.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -3.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -3.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 52 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 26 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 14 1 6 0 0 0
+ 8 12 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 8 27 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 28 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 24 2 3 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 1 1 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <cdk:Title>
+52340564
+
+> <PUBCHEM_COMPOUND_CID>
+52340564
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+603
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQCAAADdzhgAYCCAPABgCIAiDSCAIAAAAgAAAACIFIAEgDBBIAoQAHUAAGkACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/p+1/t12-,14+,15-,18+,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DBPADVXTTMANJT-VXFOTIGLSA-O
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+352.212398
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H30NO5+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+352.4452
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CC[NH+]3C2(C(CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CC[NH+]3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+77.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+352.212398
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 24 1
+20 23 5
+18 4 5
+7 14 6
+8 27 6
+9 28 5
+
+$$$$ +52340565
+ CDK 0403162237
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5623 1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5606 2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3141 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1112 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2606 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2607 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1375 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 14 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 23 1 1 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 2 3 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+52340565
+
+> <PUBCHEM_COMPOUND_CID>
+52340565
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+603
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADdzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/t12-,14+,15-,18+,19+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DBPADVXTTMANJT-VXFOTIGLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+351.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C19H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.43726
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 23 5
+20 24 1
+17 4 5
+7 14 6
+8 26 6
+9 27 5
+
+$$$$ +68380175
+ CDK 0403162237
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 6.4051 -0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3784 -1.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7483 2.4497 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5391 1.4779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6730 0.9779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4051 0.9779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6580 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 1.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7370 2.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1421 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6730 -0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8637 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8978 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9659 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1907 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2247 -1.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0379 1.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1361 1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 0.7265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4432 0.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2043 0.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6980 1.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7415 1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3266 2.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6082 3.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5075 1.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6786 1.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6730 -0.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2930 -0.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9518 -0.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2078 -1.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3511 -2.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7863 -2.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+M END
+> <cdk:Title>
+68380175
+
+> <PUBCHEM_COMPOUND_CID>
+68380175
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+393
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYACAMABACIACDSCAAAAAAgAAAICAEIAEgCBAIAoQAHEAAGQACYIYPw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H17NO4/c15-11-2-1-3-12(16)18-10-5-7-14-6-4-9(8-17-11)13(10)14/h1-2,9-10,13H,3-8H2/b2-1-
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LXULALAWLXDUGK-UPHRSURJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+251.115758
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H17NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+251.27838
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC3C2C1COC(=O)C=CCC(=O)O3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CCC3C2C1COC(=O)/C=C\CC(=O)O3
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+251.115758
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 5 3
+7 13 3
+8 12 3
+
+$$$$ +74934296
+ CDK 0403162237
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 3.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 3.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2909 -4.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.3347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 1.0257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 2.6437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.2956 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 1.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 3.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 4.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 -2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0268 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9588 -3.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9373 -3.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6051 -2.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2480 -4.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2265 -4.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 2.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9732 3.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 1.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8768 4.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0956 5.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6975 4.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 -2.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 -2.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8342 0.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8775 -1.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6120 -0.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1332 -0.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0666 -3.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0192 -2.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1437 -2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8339 -5.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0986 -5.3604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8331 -4.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3543 -4.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 27 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 41 1 0 0 0 0
+ 17 42 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 3 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 28 2 3 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 33 2 3 0 0 0
+ 32 59 1 0 0 0 0
+ 32 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+74934296
+
+> <PUBCHEM_COMPOUND_CID>
+74934296
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+887
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-[(2-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [5-acetyloxy-7-(2-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-(2-methylbut-2-enoyloxymethyl)but-2-enoic acid [5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DYLUSUNCJYDAKT-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.1
+
+> <PUBCHEM_EXACT_MASS>
+473.204967
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H31NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+473.51554
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+
+> <PUBCHEM_CACTVS_TPSA>
+110
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+473.204967
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 3
+13 14 8
+14 16 8
+15 16 8
+11 2 3
+20 24 1
+25 28 1
+31 33 1
+9 13 8
+9 15 8
+
+$$$$ +91746536
+ CDK 0403162237
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0646 -2.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.7722 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.7722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 1.4674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1076 -2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 1.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 1.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8789 -0.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.6143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -1.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3678 -1.9154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7745 -1.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6462 -2.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6936 -3.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5691 -2.9549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6713 -3.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 23 1 0 0 0 0
+ 5 51 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 2 0 0 0 0
+ 18 21 2 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+91746536
+
+> <PUBCHEM_COMPOUND_CID>
+91746536
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methyl-but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-4-hydroxy-3-methyl-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-methyl-4-oxidanyl-but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-4-hydroxy-3-methyl-but-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-4-13(3)18(22)24-15-6-8-19-7-5-14(17(15)19)11-23-16(21)9-12(2)10-20/h4,9,14-15,17,20H,5-8,10-11H2,1-3H3/b12-9+,13-4+/t14-,15-,17?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RMZXQFIAWAQDCT-WVYUHWAZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C=C(C)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C=C(\C)/CO
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+7 6 3
+8 14 6
+
+$$$$ +91746606
+ CDK 0403162237
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 3.7127 0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1032 2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6649 -2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.5973 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5594 1.6196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 1.1308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7127 1.1308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1032 2.0596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4949 2.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -1.3134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.8022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.8022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6014 2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8326 -2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2124 0.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3809 1.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 3.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2530 3.4343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 3.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 3.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1757 -2.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2554 -1.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6540 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1390 2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9104 3.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0639 3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 -0.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 -0.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -3.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -2.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3405 -2.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -2.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 22 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 54 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 23 1 6 0 0 0
+ 16 38 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91746606
+
+> <PUBCHEM_COMPOUND_CID>
+91746606
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+540
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAHAACTAAH4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-10-7-15(20)25-13-5-6-19-8-14(23-4)12(16(13)19)9-24-17(21)18(3,22)11(10)2/h10-14,16,22H,5-9H2,1-4H3/t10?,11-,12-,13-,14-,16-,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RDDPKXPSKCSNSS-LYDOBVDUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=O)OC2CCN3C2C(COC(=O)C(C1C)(C)O)C(C3)OC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1C(CC(=O)O[C@H]2CCN3[C@H]2[C@@H](COC(=O)[C@@]1(C)O)[C@H](C3)OC)C
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+16 23 6
+17 24 3
+11 2 6
+18 4 5
+8 26 6
+9 27 5
+
+$$$$ +91747012
+ CDK 0403162237
+
+ 68 70 0 0 0 0 0 0 0 0999 V2000
+ 4.1077 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4396 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6243 -1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3756 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6594 -2.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9482 -0.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7645 3.7368 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9737 2.7650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8397 2.2650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1077 2.2650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8548 2.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2601 2.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7758 3.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3706 2.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8397 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2416 0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2416 -0.2350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4913 -2.1668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2331 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9396 -0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1984 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5345 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5254 -1.9080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7502 -3.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8418 0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0264 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7934 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2247 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7161 -3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0430 -3.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4748 3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5758 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3307 1.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3084 1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0695 1.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7713 3.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8148 2.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9045 4.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1862 4.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8342 3.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0052 2.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2524 1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4328 1.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0902 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9958 -0.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5540 -1.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7604 -1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1789 -0.4342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9726 -1.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9476 -1.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9106 -3.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6490 -1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5183 -1.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4039 -0.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3337 0.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2193 0.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3500 0.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4379 -1.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8160 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0383 -0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6334 -1.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5556 -3.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3150 -3.5521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8765 -2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6046 -3.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6046 -4.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4814 -4.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 18 3 1 1 0 0 0
+ 3 59 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 24 1 0 0 0 0
+ 5 28 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 28 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 33 1 1 0 0 0
+ 11 15 1 0 0 0 0
+ 11 34 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 25 1 1 0 0 0
+ 19 45 1 0 0 0 0
+ 20 26 1 0 0 0 0
+ 20 27 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 28 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 29 1 6 0 0 0
+ 24 51 1 0 0 0 0
+ 25 30 1 0 0 0 0
+ 25 31 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 30 64 1 0 0 0 0
+ 30 65 1 0 0 0 0
+ 31 66 1 0 0 0 0
+ 31 67 1 0 0 0 0
+ 31 68 1 0 0 0 0
+M END
+> <cdk:Title>
+91747012
+
+> <PUBCHEM_COMPOUND_CID>
+91747012
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+693
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH70AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H37NO7/c1-13(2)17-10-19(25)29-12-16-6-8-24-9-7-18(21(16)24)31-22(27)23(28,14(3)4)11-20(26)30-15(17)5/h13-18,21,28H,6-12H2,1-5H3/t15-,16+,17+,18+,21?,23-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IWRWQFWNXAFSBO-VPVUCBSKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+439.257003
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H37NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.54238
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(CC(=O)OCC2CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)C(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1[C@@H](CC(=O)OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@@](CC(=O)O1)(C(C)C)O)C(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.257003
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 33 5
+11 34 6
+19 25 5
+24 29 6
+18 3 5
+9 8 3
+
+$$$$ +91747610
+ CDK 0403162237
+
+ 84 85 0 0 0 0 0 0 0 0999 V2000
+ 8.9843 -2.4529 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9867 -1.9884 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5128 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -1.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.9928 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.9928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 1.6881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 1.6838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.7244 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 -0.6254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.7406 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9253 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6976 -0.8316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8758 0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1810 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4559 -3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8334 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1354 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9653 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1930 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7805 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 1.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 1.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 3.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0531 0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2835 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5950 1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7195 1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7669 0.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0684 0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4651 0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6832 1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8269 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9040 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5058 -3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4631 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6091 -1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8078 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3598 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1610 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9295 -2.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1283 -3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9822 -3.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -1.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -1.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -0.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1739 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6527 -3.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3872 -3.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7996 -1.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3208 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5863 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8374 -2.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5719 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0931 -1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 32 1 0 0 0 0
+ 2 33 1 0 0 0 0
+ 2 34 1 0 0 0 0
+ 12 3 1 1 0 0 0
+ 3 20 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 18 5 1 1 0 0 0
+ 22 6 1 6 0 0 0
+ 7 19 2 0 0 0 0
+ 8 20 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 36 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 37 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 15 44 1 0 0 0 0
+ 16 45 1 0 0 0 0
+ 16 46 1 0 0 0 0
+ 17 47 1 0 0 0 0
+ 17 48 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 30 1 0 0 0 0
+ 23 31 2 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 26 59 1 0 0 0 0
+ 27 66 1 0 0 0 0
+ 27 67 1 0 0 0 0
+ 27 68 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 28 64 1 0 0 0 0
+ 28 65 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 29 63 1 0 0 0 0
+ 30 69 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+ 31 35 1 0 0 0 0
+ 31 72 1 0 0 0 0
+ 32 79 1 0 0 0 0
+ 32 80 1 0 0 0 0
+ 32 81 1 0 0 0 0
+ 33 76 1 0 0 0 0
+ 33 77 1 0 0 0 0
+ 33 78 1 0 0 0 0
+ 34 73 1 0 0 0 0
+ 34 74 1 0 0 0 0
+ 34 75 1 0 0 0 0
+ 35 82 1 0 0 0 0
+ 35 83 1 0 0 0 0
+ 35 84 1 0 0 0 0
+M END
+> <cdk:Title>
+91747610
+
+> <PUBCHEM_COMPOUND_CID>
+91747610
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+788
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHEAAHIACSIYHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(1S,7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H49NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12,18,20-23H,13-17H2,1-11H3/b19-12-/t20-,21+,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PKEAGNHRNFCIQF-NPHFPCCGSA-N
+
+> <PUBCHEM_EXACT_MASS>
+527.309841
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H49NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+527.84136
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+527.309841
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 5
+11 17 6
+12 3 5
+18 5 5
+22 6 6
+
+$$$$ +91747612
+ CDK 0403162237
+
+ 84 85 0 0 0 0 0 0 0 0999 V2000
+ 8.7301 -2.4529 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7325 -1.9884 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.9928 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.9928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8865 1.6881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.6838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4701 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.6254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6710 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -0.8316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6215 0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9267 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2016 -3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5791 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8812 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7110 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9387 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5263 -2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 1.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 3.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 3.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7989 0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3408 1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4652 1.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5127 0.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8142 0.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2109 0.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4289 1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2088 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3548 -1.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2515 -3.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1055 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9068 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6753 -2.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8740 -3.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7280 -3.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5535 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -0.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9196 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3984 -3.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1329 -3.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5454 -1.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0666 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3320 -0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5831 -2.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3177 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8388 -1.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -1.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -1.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 32 1 0 0 0 0
+ 2 33 1 0 0 0 0
+ 2 34 1 0 0 0 0
+ 12 3 1 1 0 0 0
+ 3 20 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 18 5 1 1 0 0 0
+ 22 6 1 6 0 0 0
+ 7 19 2 0 0 0 0
+ 8 20 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 36 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 37 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 15 44 1 0 0 0 0
+ 16 45 1 0 0 0 0
+ 16 46 1 0 0 0 0
+ 17 47 1 0 0 0 0
+ 17 48 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 30 1 0 0 0 0
+ 23 31 2 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 26 59 1 0 0 0 0
+ 27 65 1 0 0 0 0
+ 27 66 1 0 0 0 0
+ 27 67 1 0 0 0 0
+ 28 62 1 0 0 0 0
+ 28 63 1 0 0 0 0
+ 28 64 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+ 31 35 1 0 0 0 0
+ 31 72 1 0 0 0 0
+ 32 79 1 0 0 0 0
+ 32 80 1 0 0 0 0
+ 32 81 1 0 0 0 0
+ 33 76 1 0 0 0 0
+ 33 77 1 0 0 0 0
+ 33 78 1 0 0 0 0
+ 34 73 1 0 0 0 0
+ 34 74 1 0 0 0 0
+ 34 75 1 0 0 0 0
+ 35 82 1 0 0 0 0
+ 35 83 1 0 0 0 0
+ 35 84 1 0 0 0 0
+M END
+> <cdk:Title>
+91747612
+
+> <PUBCHEM_COMPOUND_CID>
+91747612
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+788
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHEAAHIACSIYHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(1S,7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H49NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12,18,20-23H,13-17H2,1-11H3/b19-12+/t20-,21+,22-,23+,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PKEAGNHRNFCIQF-BASYZMCOSA-N
+
+> <PUBCHEM_EXACT_MASS>
+527.309841
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H49NO6Si2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+527.84136
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+527.309841
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 36 5
+11 17 6
+12 3 5
+18 5 5
+22 6 6
+
+$$$$ +91747938
+ CDK 0403162237
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 4.9344 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 1.1345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 0.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.2435 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7244 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1407 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 1.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6225 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -1.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 18 1 1 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+91747938
+
+> <PUBCHEM_COMPOUND_CID>
+91747938
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+323
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAAIAEACFAIAoQAHUAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(1R,7S,8R)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h7,10-11,13,15H,3-6,8H2,1-2H3/t10-,11-,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LFJYQVVBWCZSNX-NQBHXWOUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OC1CCN2C1C(CC2)CO)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)C
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+5 18 5
+6 12 6
+
+$$$$ +91747943
+ CDK 0403162237
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 3.6473 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1427 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7856 -1.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 2.5020 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9074 1.5020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8536 1.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9563 1.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4372 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8536 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3685 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1642 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4534 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7426 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7211 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0747 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9084 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4661 1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3910 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6025 3.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 3.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 3.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9078 1.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5504 0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1437 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -0.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -1.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8460 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5932 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6133 -2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6607 -3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5362 -3.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3277 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8489 -1.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8 1 1 6 0 0 0
+ 1 14 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 21 1 1 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 22 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91747943
+
+> <PUBCHEM_COMPOUND_CID>
+91747943
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+414
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAAIAEACBAIAoQAHEAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-acetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+3-methyl-2-butenoic acid [(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-methylbut-2-enoic acid [(1S,7R,8R)-7-acetoxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO4/c1-10(2)8-14(18)19-9-12-4-6-16-7-5-13(15(12)16)20-11(3)17/h8,12-13,15H,4-7,9H2,1-3H3/t12-,13-,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RGUSINWNTBFWSK-UMVBOHGHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.1
+
+> <PUBCHEM_EXACT_MASS>
+281.162708
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+281.34742
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=CC(=O)OCC1CCN2C1C(CC2)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+55.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+281.162708
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 6
+6 21 5
+7 13 6
+
+$$$$ +91749424
+ CDK 0403162237
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 -0.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 -0.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 1.2384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 0.9337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5306 0.9294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.0115 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 0.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 0.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 1.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 -0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 -0.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9097 -0.8123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -1.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -1.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 1 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 34 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 1 0 0 0
+ 6 22 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <cdk:Title>
+91749424
+
+> <PUBCHEM_COMPOUND_CID>
+91749424
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+341
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADTzhmAYwCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDKAlRCHYAAmwAGYiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylacetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-phenylacetic acid [(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylacetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-phenylacetic acid [(1S,7R)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H21NO3/c18-11-13-6-8-17-9-7-14(16(13)17)20-15(19)10-12-4-2-1-3-5-12/h1-5,13-14,16,18H,6-11H2/t13-,14-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SAFDSKJGKYBCKH-ADTLFGHVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+275.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+275.34284
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+C1CN2CCC(C2C1CO)OC(=O)CC3=CC=CC=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C1CN2CC[C@@H](C2[C@@H]1CO)OC(=O)CC3=CC=CC=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+275.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 5
+15 16 8
+15 17 8
+16 18 8
+17 19 8
+18 20 8
+19 20 8
+5 4 3
+6 12 5
+
+$$$$ +91749426
+ CDK 0403162237
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 -0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -1.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8000 -2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -2.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.3509 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 1.3509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 1.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5306 1.0419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -1.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9847 -1.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 11.2125 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 0.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 0.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 0.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 1.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 2.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 -0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -1.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -1.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5707 -1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8191 -0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3403 0.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6058 -0.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2615 -2.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1141 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0667 -0.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1911 -0.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9021 -2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 -0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 18 5 1 1 0 0 0
+ 5 48 1 0 0 0 0
+ 20 6 1 6 0 0 0
+ 6 54 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 29 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 30 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <cdk:Title>
+91749426
+
+> <PUBCHEM_COMPOUND_CID>
+91749426
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+563
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLMDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3/t14-,16+,17+,19?,21-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZIZWTEQHLVZFMT-XDSATIRFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+391.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C21H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+391.45806
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+391.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+22 24 8
+22 25 8
+24 26 8
+25 27 8
+26 28 8
+27 28 8
+18 5 5
+20 6 6
+8 7 3
+9 15 6
+
+$$$$ +91749427
+ CDK 0403162237
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8000 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9418 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 1.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5306 1.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9847 -1.0131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 11.2125 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2739 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5846 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.7261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -1.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5707 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8191 0.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3403 0.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6058 0.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2615 -2.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1141 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0667 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1911 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.5172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.3604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9953 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7772 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.1739 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 51 1 0 0 0 0
+ 21 6 1 6 0 0 0
+ 6 29 1 0 0 0 0
+ 7 29 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 6 0 0 0
+ 10 33 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 26 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 56 1 0 0 0 0
+ 27 30 2 0 0 0 0
+ 27 57 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 58 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+ 31 62 1 0 0 0 0
+M END
+> <cdk:Title>
+91749427
+
+> <PUBCHEM_COMPOUND_CID>
+91749427
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+662
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H31NO7/c1-15(30-16(2)25)23(3,28)22(27)29-14-18-9-11-24-12-10-19(21(18)24)31-20(26)13-17-7-5-4-6-8-17/h4-8,15,18-19,21,28H,9-14H2,1-3H3/t15-,18+,19+,21?,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RVHJQVQAXBROKU-FTOIVZIZSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+433.210052
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H31NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+433.49474
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+433.210052
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+23 25 8
+23 26 8
+25 27 8
+26 28 8
+27 30 8
+28 30 8
+19 5 5
+21 6 6
+9 8 3
+
+$$$$ +91749428
+ CDK 0403162237
+
+ 67 69 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8000 -1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 -0.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8687 -3.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9418 -1.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.9474 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 1.9474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 1.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5306 1.6384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.6708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9847 -0.8771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 11.2125 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9409 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6311 -0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1540 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2989 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 1.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 3.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 0.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -1.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -0.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7921 -0.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8191 0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3403 0.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6058 0.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7061 -2.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4880 -2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8847 -1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7714 -2.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6661 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5365 -3.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7604 -0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7130 0.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8375 0.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 18 2 0 0 0 0
+ 20 4 1 1 0 0 0
+ 4 28 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 22 6 1 1 0 0 0
+ 6 29 1 0 0 0 0
+ 7 28 2 0 0 0 0
+ 8 29 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 36 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 16 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 17 47 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 24 27 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 25 56 1 0 0 0 0
+ 26 30 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 27 31 2 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 32 1 0 0 0 0
+ 29 34 1 0 0 0 0
+ 30 33 2 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 33 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 32 62 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+ 34 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+M END
+> <cdk:Title>
+91749428
+
+> <PUBCHEM_COMPOUND_CID>
+91749428
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+764
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRSHIAAn4AGaiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20+,21+,23?,25-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZKJDJIORHUYWFV-SLMIELRDSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+475.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+475.53142
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+475.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 17 6
+24 26 8
+24 27 8
+26 30 8
+27 31 8
+30 33 8
+31 33 8
+20 4 5
+22 6 5
+10 9 3
+
+$$$$ +91749429
+ CDK 0403162237
+
+ 71 73 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8000 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9418 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 3.3897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 2.3897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 2.0850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5306 2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9847 -0.4347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 11.2125 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2739 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5846 -2.5420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5631 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9167 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8737 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 1.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 1.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 3.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 4.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 4.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 1.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -0.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -0.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5707 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8191 0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3403 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6058 0.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2615 -1.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1141 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0667 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1911 0.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7772 -3.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -1.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.1769 -2.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5836 -2.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -0.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4553 -2.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5027 -3.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3782 -3.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2844 -3.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.0664 -4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.4631 -3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 54 1 0 0 0 0
+ 21 6 1 6 0 0 0
+ 6 27 1 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 35 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 6 0 0 0
+ 10 36 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 37 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 12 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 13 41 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 14 43 1 0 0 0 0
+ 15 44 1 0 0 0 0
+ 15 45 1 0 0 0 0
+ 16 46 1 0 0 0 0
+ 16 47 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 26 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 25 29 1 0 0 0 0
+ 25 58 1 0 0 0 0
+ 26 30 2 0 0 0 0
+ 26 59 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 28 33 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 29 32 2 0 0 0 0
+ 29 61 1 0 0 0 0
+ 30 32 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 31 34 1 0 0 0 0
+ 31 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+ 33 66 1 0 0 0 0
+ 33 67 1 0 0 0 0
+ 33 68 1 0 0 0 0
+ 34 69 1 0 0 0 0
+ 34 70 1 0 0 0 0
+ 34 71 1 0 0 0 0
+M END
+> <cdk:Title>
+91749429
+
+> <PUBCHEM_COMPOUND_CID>
+91749429
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+722
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C26H37NO7/c1-5-17(2)24(29)33-18(3)26(4,31)25(30)32-16-20-11-13-27-14-12-21(23(20)27)34-22(28)15-19-9-7-6-8-10-19/h6-10,17-18,20-21,23,31H,5,11-16H2,1-4H3/t17?,18-,20+,21+,23?,26-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+WZILNEZKTCHCAY-OXIDPRQCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.6
+
+> <PUBCHEM_EXACT_MASS>
+475.257003
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C26H37NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+475.57448
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H](C)[C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+475.257003
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+23 25 8
+23 26 8
+25 29 8
+26 30 8
+28 33 3
+29 32 8
+30 32 8
+19 5 5
+21 6 6
+9 8 3
+
+$$$$ +91749431
+ CDK 0403162237
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
+ 5.5409 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0364 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6792 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1193 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6147 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -0.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2610 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8010 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8010 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7472 1.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8499 1.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3308 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7472 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8499 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2621 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0578 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3470 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3255 -0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2537 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3040 -1.0131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.5317 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9229 -1.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9719 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9666 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6138 -2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6357 -2.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5932 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9039 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8018 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3597 1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2375 1.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7917 1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7917 2.7261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2846 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4962 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1021 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3130 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8014 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8014 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4440 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0373 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9107 -1.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1384 0.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6596 0.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9251 0.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5293 -1.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5808 -2.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4333 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3859 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5104 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0287 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4441 -3.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3145 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0965 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4932 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 18 2 0 0 0 0
+ 4 19 2 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 50 1 0 0 0 0
+ 22 6 1 6 0 0 0
+ 6 30 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 7 57 1 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 33 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 2 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 27 2 0 0 0 0
+ 25 28 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 29 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 28 29 2 0 0 0 0
+ 28 55 1 0 0 0 0
+ 29 56 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+M END
+> <cdk:Title>
+91749431
+
+> <PUBCHEM_COMPOUND_CID>
+91749431
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+684
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLJzaCtRqHcUAn4BGbuYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-[[(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-hydroxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H29NO8/c1-13(30-14(2)24)22(3,28)21(27)29-12-15-8-10-23-11-9-18(19(15)23)31-20(26)16-6-4-5-7-17(16)25/h4-7,13,15,18-19,25,28H,8-12H2,1-3H3/t13-,15+,18+,19?,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GCEGBPGJRGEBFU-GWNDFFNXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+435.189317
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H29NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+435.46756
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+435.189317
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 17 6
+21 24 8
+21 25 8
+24 27 8
+25 28 8
+27 29 8
+28 29 8
+20 5 5
+22 6 6
+10 9 3
+
+$$$$ +91749432
+ CDK 0403162237
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 5.5409 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0364 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1193 -1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6792 -1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9719 -0.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 0.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1880 -3.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2610 -1.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8010 2.9474 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8010 1.9474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7472 1.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8499 1.6384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3308 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7472 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8499 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2621 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0578 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3470 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3255 -0.6708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2537 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3040 -0.8771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 10.5317 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9229 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6147 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9666 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6138 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2602 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6357 -2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9504 -0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4732 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6182 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8018 1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3597 1.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2375 1.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7917 2.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7917 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2846 3.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4962 3.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1021 3.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3130 3.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8014 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8014 2.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4440 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0373 0.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9107 -1.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1384 0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6596 0.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9251 0.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5293 -1.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0254 -2.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8073 -2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2040 -1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -1.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0287 -2.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4441 -2.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0907 -2.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9853 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8558 -3.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0797 -0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0323 0.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1568 0.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13 1 1 6 0 0 0
+ 1 19 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 19 2 0 0 0 0
+ 21 4 1 1 0 0 0
+ 4 30 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 23 6 1 1 0 0 0
+ 6 32 1 0 0 0 0
+ 7 25 1 0 0 0 0
+ 7 59 1 0 0 0 0
+ 8 30 2 0 0 0 0
+ 9 32 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 18 1 6 0 0 0
+ 12 36 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 17 45 1 0 0 0 0
+ 18 46 1 0 0 0 0
+ 18 47 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 26 2 0 0 0 0
+ 23 27 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 28 2 0 0 0 0
+ 26 29 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 28 56 1 0 0 0 0
+ 29 31 2 0 0 0 0
+ 29 57 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 32 34 1 0 0 0 0
+ 33 60 1 0 0 0 0
+ 33 61 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 63 1 0 0 0 0
+ 34 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+M END
+> <cdk:Title>
+91749432
+
+> <PUBCHEM_COMPOUND_CID>
+91749432
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+786
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+10
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+12
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLJzaCtR6HcUAn4BGauYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-[[(2S,3S)-2,3-diacetoxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-2,3-diacetoxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C24H31NO9/c1-14(32-15(2)26)24(4,34-16(3)27)23(30)31-13-17-9-11-25-12-10-20(21(17)25)33-22(29)18-7-5-6-8-19(18)28/h5-8,14,17,20-21,28H,9-13H2,1-4H3/t14-,17+,20+,21?,24-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KIUVAQHBLGEXAX-FWGXLGFNSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3
+
+> <PUBCHEM_EXACT_MASS>
+477.199882
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C24H31NO9
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+477.50424
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+129
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+477.199882
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 1 6
+11 10 3
+12 18 6
+22 25 8
+22 26 8
+25 28 8
+26 29 8
+28 31 8
+29 31 8
+21 4 5
+23 6 5
+
+$$$$ +91749433
+ CDK 0403162237
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -2.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.3509 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.3509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 1.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 1.0419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -1.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 -1.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5652 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 0.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 0.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 1.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -0.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9441 -1.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1719 -0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6930 0.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9585 -0.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6142 -2.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4668 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4194 -0.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5438 -0.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2548 -2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 52 1 0 0 0 0
+ 22 6 1 6 0 0 0
+ 6 56 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+M END
+> <cdk:Title>
+91749433
+
+> <PUBCHEM_COMPOUND_CID>
+91749433
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+498
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H31NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h11-15,20,23H,5-10H2,1-4H3/t11?,12-,13+,14+,15?,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOUCUXKGKNFFFZ-WUPNXCOWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+357.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.44184
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+17 21 3
+19 5 5
+22 6 6
+8 7 3
+9 15 6
+
+$$$$ +91749434
+ CDK 0403162237
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2945 -1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.8113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 1.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 1.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.6077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 -1.0131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5652 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6266 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9373 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.7261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0956 -1.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -0.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -0.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9441 -1.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1719 0.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6930 0.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9585 0.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6142 -2.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4668 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4194 0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5438 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3480 -3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1299 -3.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5266 -2.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 19 2 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 55 1 0 0 0 0
+ 23 6 1 6 0 0 0
+ 6 27 1 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 6 0 0 0
+ 10 30 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 28 60 1 0 0 0 0
+ 28 61 1 0 0 0 0
+M END
+> <cdk:Title>
+91749434
+
+> <PUBCHEM_COMPOUND_CID>
+91749434
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+595
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H33NO7/c1-6-12(2)18(23)28-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(5,25)13(3)27-14(4)22/h12-13,15-17,25H,6-11H2,1-5H3/t12?,13-,15+,16+,17?,20-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QSDVUZIHMDWHEK-XQUYPXCPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+399.225702
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H33NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+399.47852
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+399.225702
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+18 22 3
+20 5 5
+23 6 6
+9 8 3
+
+$$$$ +91749435
+ CDK 0403162237
+
+ 66 67 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 -0.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2215 -3.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2945 -1.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.9474 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.9474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 1.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 1.6384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.6708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 -0.8771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5652 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2936 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9838 -0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5067 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6517 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 1.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 3.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 3.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 0.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -0.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -0.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -0.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9441 -1.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1719 0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6930 0.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9585 0.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -1.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -2.2203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -1.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0588 -2.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8407 -2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2375 -1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1241 -2.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0188 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8892 -3.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1131 -0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0657 0.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1902 0.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 18 2 0 0 0 0
+ 21 4 1 1 0 0 0
+ 4 28 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 24 6 1 1 0 0 0
+ 6 29 1 0 0 0 0
+ 7 28 2 0 0 0 0
+ 8 29 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 33 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+ 17 43 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 26 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 27 59 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 61 1 0 0 0 0
+ 30 62 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 31 65 1 0 0 0 0
+ 31 66 1 0 0 0 0
+M END
+> <cdk:Title>
+91749435
+
+> <PUBCHEM_COMPOUND_CID>
+91749435
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+695
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C22H35NO8/c1-7-13(2)20(26)30-18-9-11-23-10-8-17(19(18)23)12-28-21(27)22(6,31-16(5)25)14(3)29-15(4)24/h13-14,17-19H,7-12H2,1-6H3/t13?,14-,17+,18+,19?,22-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZADUDDBUDFODBU-MNGQKYAHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.6
+
+> <PUBCHEM_EXACT_MASS>
+441.236267
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C22H35NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.5152
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.236267
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 17 6
+19 23 3
+21 4 5
+24 6 5
+10 9 3
+
+$$$$ +91749436
+ CDK 0403162237
+
+ 70 71 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 1.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 -0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 -1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2945 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 3.3897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 2.3897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 2.0850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.0293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 -0.4347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.5652 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6266 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9373 -2.5420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 12.9158 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2695 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2265 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 1.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 3.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 4.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 4.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 1.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 0.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -0.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -1.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -0.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9441 -0.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1719 0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6930 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9585 0.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -0.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -1.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6142 -1.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4668 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4194 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5438 0.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3306 -2.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5296 -2.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9364 -2.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8080 -2.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8554 -3.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7309 -3.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6371 -3.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4191 -4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8158 -3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 19 2 0 0 0 0
+ 20 5 1 1 0 0 0
+ 5 58 1 0 0 0 0
+ 23 6 1 6 0 0 0
+ 6 27 1 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 6 0 0 0
+ 10 33 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 25 56 1 0 0 0 0
+ 25 57 1 0 0 0 0
+ 26 59 1 0 0 0 0
+ 26 60 1 0 0 0 0
+ 26 61 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 28 62 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 29 63 1 0 0 0 0
+ 29 64 1 0 0 0 0
+ 30 65 1 0 0 0 0
+ 30 66 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 31 68 1 0 0 0 0
+ 31 69 1 0 0 0 0
+ 31 70 1 0 0 0 0
+M END
+> <cdk:Title>
+91749436
+
+> <PUBCHEM_COMPOUND_CID>
+91749436
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+654
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H39NO7/c1-7-14(3)20(25)30-16(5)23(6,28)22(27)29-13-17-9-11-24-12-10-18(19(17)24)31-21(26)15(4)8-2/h14-19,28H,7-13H2,1-6H3/t14?,15?,16-,17+,18+,19?,23-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AOEBMANFIFKVRE-LKMOFYLBSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.4
+
+> <PUBCHEM_EXACT_MASS>
+441.272653
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H39NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+441.55826
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C(C)CC)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C(C)CC)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+441.272653
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+18 22 3
+28 30 3
+20 5 5
+23 6 6
+9 8 3
+
+$$$$ +91749439
+ CDK 0403162237
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 4.7659 0.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2614 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5277 -0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1186 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0260 2.4293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0260 1.4293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.9722 1.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0749 1.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.5558 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9722 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0749 2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4872 1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2829 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7878 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.9408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4298 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8389 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0268 0.8093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5348 0.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5133 0.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0167 1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0167 2.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5096 3.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7212 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3271 3.3047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5380 3.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6691 0.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2623 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4540 -0.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7549 -1.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2382 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0195 -1.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6214 -0.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3781 -3.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 -3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2996 -2.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0670 -1.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 6 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 33 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 41 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 17 5 1 6 0 0 0
+ 5 42 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 21 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+M END
+> <cdk:Title>
+91749439
+
+> <PUBCHEM_COMPOUND_CID>
+91749439
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+350
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H23NO5/c1-8(16)13(2,18)12(17)19-10-4-6-14-5-3-9(7-15)11(10)14/h8-11,15-16,18H,3-7H2,1-2H3/t8-,9+,10+,11?,13-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JUKASHKBUGPLHM-VLMMYKINSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.6
+
+> <PUBCHEM_EXACT_MASS>
+273.157623
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H23NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+273.32542
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OC1CCN2C1C(CC2)CO)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+273.157623
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 6
+16 3 5
+17 5 6
+7 6 3
+8 14 6
+
+$$$$ +91749440
+ CDK 0403162237
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 7.1487 1.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6441 0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5014 1.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9104 0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -2.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4087 3.4199 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4087 2.4199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3550 2.1152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4577 2.1109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.9386 2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3550 3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4577 3.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8699 2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6656 1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.0008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.9502 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -3.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4095 1.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9674 2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8961 1.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3994 2.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3994 3.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8923 4.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1039 4.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7098 4.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9207 4.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4091 3.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4091 2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0518 1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6450 0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8367 0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1376 -0.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6210 -0.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4022 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 0.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4497 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7609 -2.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 -2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6824 -1.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -1.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -1.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -3.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -4.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 39 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91749440
+
+> <PUBCHEM_COMPOUND_CID>
+91749440
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XHRLKHKWQGYBDW-QMYHZGJISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C)(C(=O)OC1CCN2C1C(CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+18 20 3
+17 4 3
+8 7 3
+9 15 6
+
+$$$$ +91749448
+ CDK 0403162237
+
+ 67 69 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7171 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8000 -1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3599 -1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6526 -0.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8687 -3.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9418 -1.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4817 2.9474 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4817 1.9474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4279 1.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.5306 1.6384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.0115 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4279 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9428 2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7386 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0277 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0062 -0.6708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9847 -0.8771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 11.2125 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2954 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9409 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6311 -0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1540 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.2989 0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4825 1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9904 1.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4724 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9653 3.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1769 3.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 3.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9937 3.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4821 2.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1248 0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7180 0.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9561 -1.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5484 -0.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7921 -0.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8191 0.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3403 0.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6058 0.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7061 -2.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4880 -2.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8847 -1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -2.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 0.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -2.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8942 0.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7714 -2.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6661 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5365 -3.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7604 -0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7130 0.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8375 0.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 6 0 0 0
+ 1 18 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 18 2 0 0 0 0
+ 20 4 1 1 0 0 0
+ 4 28 1 0 0 0 0
+ 5 19 2 0 0 0 0
+ 22 6 1 6 0 0 0
+ 6 29 1 0 0 0 0
+ 7 28 2 0 0 0 0
+ 8 29 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 35 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 17 1 6 0 0 0
+ 11 36 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 16 45 1 0 0 0 0
+ 17 46 1 0 0 0 0
+ 17 47 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 23 53 1 0 0 0 0
+ 24 26 2 0 0 0 0
+ 24 27 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 25 56 1 0 0 0 0
+ 26 30 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 27 31 2 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 32 1 0 0 0 0
+ 29 34 1 0 0 0 0
+ 30 33 2 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 33 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 32 61 1 0 0 0 0
+ 32 62 1 0 0 0 0
+ 32 63 1 0 0 0 0
+ 33 64 1 0 0 0 0
+ 34 65 1 0 0 0 0
+ 34 66 1 0 0 0 0
+ 34 67 1 0 0 0 0
+M END
+> <cdk:Title>
+91749448
+
+> <PUBCHEM_COMPOUND_CID>
+91749448
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+764
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+13
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRSHIAAn4AGaiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetoxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetyloxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetyloxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20-,21-,23?,25+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ZKJDJIORHUYWFV-QYXLHSSPSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.8
+
+> <PUBCHEM_EXACT_MASS>
+475.220617
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C25H33NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+475.53142
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+475.220617
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 6
+11 17 6
+24 26 8
+24 27 8
+26 30 8
+27 31 8
+30 33 8
+31 33 8
+20 4 5
+22 6 6
+10 9 3
+
+$$$$ +91749449
+ CDK 0403162237
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 5.5409 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0364 0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 0.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6792 -1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1193 -2.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6147 -2.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8010 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8010 1.5061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7472 1.2013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8499 1.1970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3308 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7472 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8499 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2621 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0578 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3470 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3255 -1.1121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2537 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3040 -1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.5317 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9229 -1.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9719 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9666 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6138 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6357 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8018 0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3597 1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2375 1.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7917 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7917 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2846 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4962 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1021 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3130 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8014 2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8014 1.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4440 0.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0373 -0.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9107 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1384 -0.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6596 0.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9251 -0.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5293 -1.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5808 -2.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4333 -0.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3859 -0.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5104 -0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2214 -2.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0287 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4441 -3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 47 1 0 0 0 0
+ 21 6 1 1 0 0 0
+ 6 51 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 7 55 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 6 0 0 0
+ 10 30 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 26 2 0 0 0 0
+ 24 27 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 27 28 2 0 0 0 0
+ 27 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91749449
+
+> <PUBCHEM_COMPOUND_CID>
+91749449
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+585
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLNzaCtRqHcUAn4BGbuYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-[[(2S,3R)-2-methyl-2,3-bis(oxidanyl)butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13-,16-,17?,20+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HQNBAGWQDKKAMY-OJSLVTQMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+393.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+393.43088
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+393.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+20 23 8
+20 24 8
+23 26 8
+24 27 8
+26 28 8
+27 28 8
+19 5 5
+21 6 5
+9 8 3
+
+$$$$ +91749454
+ CDK 0403162237
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 1.1345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7806 0.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8352 0.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 1.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 2.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 3.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 2.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 1.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 -0.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2624 -0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -2.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 13 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 31 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+M END
+> <cdk:Title>
+91749454
+
+> <PUBCHEM_COMPOUND_CID>
+91749454
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+282
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEBIAgAAHQAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H23NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h9-12,15H,3-8H2,1-2H3/t9?,10-,11-,12?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BLJYOJVMGNFNQW-BFUDSRACSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+241.167794
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H23NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+241.32662
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+241.167794
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+14 16 3
+5 4 3
+6 12 6
+
+$$$$ +91749889
+ CDK 0403162237
+
+ 66 67 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4003 -0.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 3.3897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 2.3897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 2.0850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 2.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -0.2285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -0.4347 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.6710 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7325 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0431 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3753 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0216 -2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3323 -3.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 1.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 1.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 3.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 4.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 4.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 4.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 4.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 3.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 1.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 -0.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2777 0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7989 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0643 0.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -1.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -1.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -0.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7200 -1.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 0.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -0.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -1.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9138 -2.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9612 -3.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8368 -3.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4357 -2.2867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7430 -3.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5249 -4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9216 -3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11 1 1 6 0 0 0
+ 1 17 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 17 2 0 0 0 0
+ 4 18 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 53 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 6 27 1 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 32 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 6 0 0 0
+ 10 33 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 13 38 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 14 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 15 42 1 0 0 0 0
+ 16 43 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 25 56 1 0 0 0 0
+ 26 57 1 0 0 0 0
+ 26 58 1 0 0 0 0
+ 26 59 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 30 2 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 63 1 0 0 0 0
+ 31 64 1 0 0 0 0
+ 31 65 1 0 0 0 0
+ 31 66 1 0 0 0 0
+M END
+> <cdk:Title>
+91749889
+
+> <PUBCHEM_COMPOUND_CID>
+91749889
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+759
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H35NO7/c1-7-14(3)20(25)30-16(5)23(6,28)22(27)29-13-17-9-11-24-12-10-18(19(17)24)31-21(26)15(4)8-2/h7-8,16-19,28H,9-13H2,1-6H3/b14-7+,15-8+/t16?,17-,18-,19?,23?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VSDNNRUBRVNXFZ-IJWAMGFSSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3
+
+> <PUBCHEM_EXACT_MASS>
+437.241352
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H35NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+437.5265
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C(=CC)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)OC(=O)/C(=C/C)/C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+102
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+437.241352
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 1 6
+10 16 6
+21 25 3
+19 5 3
+9 8 3
+
+$$$$ +91749890
+ CDK 0403162237
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 4.6802 0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 -0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 -1.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2586 -2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7540 -2.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 2.3509 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 1.3509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8865 1.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9892 1.0419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.4701 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8865 2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 -1.2673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4433 -1.4736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.6710 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9410 0.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 0.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 1.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 2.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 3.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 2.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 -0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0292 -1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2777 -0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7989 0.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0643 -0.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7200 -2.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5726 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 -0.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6497 -0.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3606 -2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -2.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -2.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 46 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 51 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+91749890
+
+> <PUBCHEM_COMPOUND_CID>
+91749890
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FNPHZZNXGBPIPQ-QMYHZGJISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+18 5 3
+20 6 3
+8 7 3
+9 15 6
+
+$$$$ +91753677
+ CDK 0403162237
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 6.1057 -0.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 1.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6106 -0.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7521 0.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0412 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8488 2.1299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8488 1.1299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8978 0.8208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7951 0.8251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3100 1.6299 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.8978 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7951 2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3787 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5888 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0842 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3949 -1.2821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.7270 -2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3734 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6841 -2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8500 0.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2854 0.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4075 0.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0285 2.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1500 3.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3608 2.7489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3324 2.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5440 3.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8395 1.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8395 2.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6104 -0.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2027 -0.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4190 -0.9278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5875 -1.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2656 -1.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3130 -2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1885 -2.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0947 -2.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8767 -3.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2734 -2.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 15 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 32 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 33 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 1 0 0 0
+ 8 21 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+M END
+> <cdk:Title>
+91753677
+
+> <PUBCHEM_COMPOUND_CID>
+91753677
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+372
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAICQCAAAAAAAAAAAAAEIAAACEBYIgAAHQAAHIACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxo-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methyl-3-oxobutanoic acid [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-6-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxidanylidene-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+3-keto-2-methyl-butyric acid [(1R,7S,8R)-6-hydroxy-7-methylol-pyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO5/c1-7(8(2)16)13(18)19-11-3-4-14-5-10(17)9(6-15)12(11)14/h7,9-12,15,17H,3-6H2,1-2H3/t7?,9-,10?,11+,12+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+UEASBNMLRVSIRE-FWQKEWFGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+271.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+271.30954
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(=O)C)C(=O)OC1CCN2C1C(C(C2)O)CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(=O)C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](C(C2)O)CO
+
+> <PUBCHEM_CACTVS_TPSA>
+87.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+271.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+5
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+9 1 5
+16 17 3
+10 2 3
+7 20 6
+8 14 5
+
+$$$$ +91991897
+ CDK 0403162237
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 0.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -2.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 1.3852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -0.9239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3642 -1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3804 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6696 2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 -0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 -3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9732 -3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9842 -1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 0.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 1.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 1.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 0.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7730 0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 2.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 2.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6491 2.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0558 2.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7760 1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2548 2.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5203 3.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 31 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 34 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 12 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <cdk:Title>
+91991897
+
+> <PUBCHEM_COMPOUND_CID>
+91991897
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+377
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceBzOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAQAAAADBzhngY+iJPMFACoAzRnXASCgCAxAiAI2KA4bJkKJuLAsZmNEAhm1gHY6Afw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+N-ethylcarbamic acid [7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+N-ethylcarbamic acid [7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H21N3O4/c1-3-15-13(18)20-9-10-5-7-17-8-6-11(12(10)17)21-14(19)16-4-2/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,15,18)(H,16,19)
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HSVBSCFAUCISCV-UHFFFAOYSA-N
+
+> <PUBCHEM_EXACT_MASS>
+295.153206
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H21N3O4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+295.33424
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC
+
+> <PUBCHEM_CACTVS_TPSA>
+81.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+295.153206
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+8 1 3
+12 14 8
+13 14 8
+5 13 8
+5 9 8
+9 12 8
+
+$$$$ +92019195
+ CDK 0403162237
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 7.2957 1.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8006 1.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4479 1.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9421 0.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -2.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0388 -1.1974 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0388 -0.1975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0878 0.1116 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.9851 0.1073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.6975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0878 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9851 -1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5687 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7788 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2742 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4916 2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5849 2.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5135 2.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0396 0.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5262 0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5976 0.2035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2185 -0.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5508 -1.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3400 -2.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7340 -2.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5224 -1.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0295 -1.1122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0295 -0.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1056 2.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5132 2.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1742 2.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7775 2.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9956 2.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -1.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6424 3.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9070 2.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3846 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 17 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <cdk:Title>
+92019195
+
+> <PUBCHEM_COMPOUND_CID>
+92019195
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+437
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACAB4AgAAHAAAHIACQAAH+2AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl 2,7-diacetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl 2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl 2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,7-diacetoxypyrrolizidine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H21NO6/c1-4-19-14(18)12-11(21-9(3)17)7-15-6-5-10(13(12)15)20-8(2)16/h10-13H,4-7H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XGKLRJQYPCJLQT-UHFFFAOYSA-N
+
+> <PUBCHEM_EXACT_MASS>
+299.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.31964
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+8
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 3
+11 2 3
+8 7 3
+9 15 3
+
+$$$$ +92233018
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 5.9402 -3.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 0.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1756 0.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8184 1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1112 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9402 -2.1565 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9402 -1.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.8865 -0.8518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.8475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8865 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -2.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4701 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1971 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4863 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4648 1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1326 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7755 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1076 3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9414 -0.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4990 -0.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3768 -0.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6354 -3.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4238 -2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4522 -2.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2414 -3.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 -2.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9309 -1.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -1.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9406 -2.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1766 0.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5833 0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 2.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6063 0.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3639 0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3821 2.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 2.6131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 3.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 2.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5691 3.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6936 3.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6462 2.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5252 0.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 10 2 1 1 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 52 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92233018
+
+> <PUBCHEM_COMPOUND_CID>
+92233018
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15+,16+,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-NEQGJZFKSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 5
+8 26 6
+9 15 6
+
+$$$$ +92246526
+ CDK 0403162237
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 4.4932 4.3620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7544 3.7221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8534 3.1008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8433 -0.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 -0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0931 2.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -1.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -3.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -3.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 1.7166 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 0.2448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6559 0.7448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0529 0.9119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4580 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 0.2448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9423 0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5370 0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1146 2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8039 3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -2.0963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9239 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.9623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6310 -2.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4239 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0809 1.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2450 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5867 2.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8684 2.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2581 0.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4535 1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4970 0.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -0.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7518 -0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -1.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 -0.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5163 -2.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -0.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -0.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9855 -1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -3.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -3.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -2.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -4.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -4.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -3.9182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -4.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -3.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 13 4 1 6 0 0 0
+ 4 15 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 5 23 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 25 1 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 23 2 0 0 0 0
+ 26 9 1 6 0 0 0
+ 9 52 1 0 0 0 0
+ 27 10 1 6 0 0 0
+ 10 53 1 0 0 0 0
+ 11 25 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 18 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 31 1 6 0 0 0
+ 15 16 1 0 0 0 0
+ 15 32 1 1 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 35 1 1 0 0 0
+ 18 19 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 28 1 6 0 0 0
+ 24 42 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 43 1 0 0 0 0
+ 28 44 1 0 0 0 0
+ 28 45 1 0 0 0 0
+ 29 46 1 0 0 0 0
+ 29 47 1 0 0 0 0
+ 29 48 1 0 0 0 0
+ 30 49 1 0 0 0 0
+ 30 50 1 0 0 0 0
+ 30 51 1 0 0 0 0
+M CHG 1 12 1
+M END
+> <cdk:Title>
+92246526
+
+> <PUBCHEM_COMPOUND_CID>
+92246526
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+835
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+11
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PYAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHwAACAAADXzhgBYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADABYAgAAHQAAHJgCTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H23F3NO8/c1-8-12(23)29-9-4-5-22(13(24)18(19,20)21)6-10-17(30-10,11(9)22)7-28-14(25)16(3,27)15(8,2)26/h8-11,26-27H,4-7H2,1-3H3/q+1/t8-,9-,10-,11+,15+,16-,17-,22?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DTXMRZDEXQCIEY-JCKSVNHYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+438.137576
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H23F3NO8+
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+438.37233
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@@]4(COC(=O)[C@@]([C@@]1(C)O)(C)O)[C@@H](C3)O4)C(=O)C(F)(F)F
+
+> <PUBCHEM_CACTVS_TPSA>
+123
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+438.137576
+
+> <PUBCHEM_TOTAL_CHARGE>
+1
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+27 10 6
+12 21 3
+14 31 6
+15 32 5
+17 35 5
+24 28 6
+13 4 6
+26 9 6
+
+$$$$ +92263445
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 6.1945 -3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 1.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.0151 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.0151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 -0.7104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.7061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 -1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 1.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0082 2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 -0.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -0.6091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -2.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -2.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -2.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -2.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 -1.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 -1.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 1.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 2.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 2.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 2.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8606 0.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6182 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6157 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1361 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6149 2.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8804 3.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 10 2 1 1 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 52 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+92263445
+
+> <PUBCHEM_COMPOUND_CID>
+92263445
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+/t14-,15+,16+,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-AAIHYXKISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C/C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 5
+8 26 6
+9 15 6
+
+$$$$ +92263446
+ CDK 0403162237
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6401 2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7494 0.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9178 1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5685 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7900 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9490 2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7164 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 11 2 1 1 0 0 0
+ 2 38 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 17 4 1 6 0 0 0
+ 4 49 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 23 1 6 0 0 0
+ 18 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M END
+> <cdk:Title>
+92263446
+
+> <PUBCHEM_COMPOUND_CID>
+92263446
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+590
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4+/t10-,12+,13+,14+,15-,18+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+YEXVXKIMPBHRQR-YEZHLNRUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@@H]([C@@](C(=O)OC[C@@H]2[C@@H](CN3[C@@H]2[C@@H](CC3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 5
+18 23 6
+11 2 5
+17 4 6
+8 26 6
+9 27 6
+
+$$$$ +93504569
+ CDK 0403162237
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -0.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 1.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 0.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -2.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3827 -2.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3665 -1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 1.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7813 0.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3746 0.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6608 1.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2640 2.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4821 1.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 2.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4 1 1 6 0 0 0
+ 1 12 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 5 8 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+M END
+> <cdk:Title>
+93504569
+
+> <PUBCHEM_COMPOUND_CID>
+93504569
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+198
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+2
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+gJMMFACgAzRnRASCgCAxAiAI2CA4bJgKJuLAsZmHEAhmwAHY6Afw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H19NO2/c1-3-14-9-10-5-7-13-8-6-11(12(10)13)15-4-2/h5,7,11H,3-4,6,8-9H2,1-2H3/t11-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VQPMQHGSVIBBRT-LLVKDONJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+209.141579
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H19NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+209.28476
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOCC1=C2C(CCN2C=C1)OCC
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOCC1=C2[C@@H](CCN2C=C1)OCC
+
+> <PUBCHEM_CACTVS_TPSA>
+23.4
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+209.141579
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 1 6
+3 5 8
+3 9 8
+5 8 8
+8 10 8
+9 10 8
+
+$$$$ +98567771
+ CDK 0403162237
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 6.1945 -3.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 0.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 0.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3654 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1945 -2.1565 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1945 -1.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1407 -0.8518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.8475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1407 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -2.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7244 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6557 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4514 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7406 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7191 1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3869 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0297 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3619 3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1956 -0.3065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7532 -0.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6311 -0.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8897 -3.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6781 -2.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7065 -2.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4956 -3.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 -2.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1852 -1.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -1.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4308 0.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8376 0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 2.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 2.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8606 0.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6182 0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6364 2.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 0.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 0.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8234 3.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9478 3.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9004 2.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7795 0.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 10 2 1 1 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 6 52 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 2 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 2 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+98567771
+
+> <PUBCHEM_COMPOUND_CID>
+98567771
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+584
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15+,16+,19?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+MUIDVKVQYZTVRF-IZMZWLQRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 2 5
+8 26 6
+9 15 6
+
+$$$$ +100916220
+ CDK 0403162237
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 3.6594 1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9488 0.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4147 -2.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4573 -0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1899 -3.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3162 3.7646 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5254 2.7928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3914 2.2928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6594 2.2928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4065 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8118 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3275 3.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9224 2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7076 -1.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.7934 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7416 -1.7463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4488 -0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0345 -1.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5345 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0345 -1.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6735 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4828 -2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5345 -1.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1558 -3.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8630 -3.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9504 3.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1276 2.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8824 1.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8601 1.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6212 1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3230 3.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3665 2.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4562 4.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7379 4.0594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3859 3.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5569 2.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8083 1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9897 1.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1428 -1.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5715 -0.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8741 -0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9198 -0.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8340 -1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2724 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5130 -0.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8840 -2.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3224 -3.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0817 -2.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9976 -1.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2245 -2.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0715 -2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4246 -4.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3014 -4.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3014 -3.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 16 3 1 6 0 0 0
+ 3 26 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 28 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 29 1 6 0 0 0
+ 10 14 1 0 0 0 0
+ 10 30 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 24 1 6 0 0 0
+ 18 41 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 22 2 3 0 0 0
+ 21 44 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+M END
+> <cdk:Title>
+100916220
+
+> <PUBCHEM_COMPOUND_CID>
+100916220
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+659
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H29NO6/c1-12-9-13(2)20(4,27-14(3)22)19(24)25-11-15-5-7-21-8-6-16(18(15)21)26-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/t13-,15-,16-,18-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+SQXZSOKMIUYJBP-CIRADVTDSA-N
+
+> <PUBCHEM_EXACT_MASS>
+379.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+379.44736
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+82.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+379.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 30 5
+18 24 6
+21 22 1
+16 3 6
+8 28 5
+9 29 6
+
+$$$$ +100976533
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 3.6594 0.7945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9006 -0.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1077 -2.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4346 -0.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3162 3.2663 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5254 2.2945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3914 1.7945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6594 1.7945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4065 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8118 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3275 3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9224 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3914 0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4006 -1.9035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7934 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5345 -2.4035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4006 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0345 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5345 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0345 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3665 -1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2757 -3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5345 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9504 3.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1276 2.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8824 1.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8601 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6212 0.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3230 2.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3665 1.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4562 3.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7379 3.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3859 2.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5569 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8070 1.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9882 0.9626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0264 -2.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6171 -1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9269 -0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9198 -0.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5270 -2.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9654 -1.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2060 -1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6768 -3.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1152 -3.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8746 -3.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9472 -3.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9976 -2.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2245 -2.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0715 -2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 15 3 1 1 0 0 0
+ 3 48 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 17 38 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 21 2 3 0 0 0
+ 20 41 1 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+M END
+> <cdk:Title>
+100976533
+
+> <PUBCHEM_COMPOUND_CID>
+100976533
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+560
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/t12-,13+,14+,16+,18-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+KUYRTCOXLIWTED-YGCRUPCOSA-N
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 23 5
+20 21 1
+15 3 5
+7 25 5
+8 26 6
+9 27 5
+
+$$$$ +101297661
+ CDK 0403162237
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7882 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 2.7521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0538 1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3655 1.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1930 -0.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0166 0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4530 1.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 12 2 1 6 0 0 0
+ 2 40 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 18 4 1 1 0 0 0
+ 4 54 1 0 0 0 0
+ 19 5 1 1 0 0 0
+ 5 55 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 22 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 12 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 15 1 0 0 0 0
+ 11 29 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 1 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 26 49 1 0 0 0 0
+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <cdk:Title>
+101297661
+
+> <PUBCHEM_COMPOUND_CID>
+101297661
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+596
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+8
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAH6/hoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,17-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CYVCLVKKOTUWRC-GCKHXLQISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+371.194402
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+371.42536
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)(C)O)C(C3)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2[C@H](COC(=O)[C@]([C@]1(C)O)(C)O)[C@H](C3)O
+
+> <PUBCHEM_CACTVS_TPSA>
+117
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+371.194402
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+7
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+11 29 6
+17 21 5
+12 2 6
+18 4 5
+19 5 5
+9 27 6
+
+$$$$ +101324857
+ CDK 0403162237
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 5.6649 -2.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2527 -0.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1743 4.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3379 -2.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 2.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 -0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.4061 -1.4679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 -1.4679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7127 1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5594 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8326 -2.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -2.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2527 -0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5395 3.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4061 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4949 3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1032 2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3720 -3.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1132 -4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1757 -1.7779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 1.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1794 0.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9394 0.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5446 2.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -1.9316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -2.7950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3405 -2.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -2.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7127 -3.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3327 -2.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 0.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1940 -0.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6916 3.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 2.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5143 -3.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9527 -4.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7121 -4.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 6 0 0 0
+ 1 27 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 27 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 14 1 1 0 0 0
+ 9 29 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 19 1 6 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 31 1 1 0 0 0
+ 13 18 2 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 23 1 0 0 0 0
+ 15 26 2 0 0 0 0
+ 16 21 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 28 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+M END
+> <cdk:Title>
+101324857
+
+> <PUBCHEM_COMPOUND_CID>
+101324857
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+732
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+2
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6If8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C20H23NO7/c1-10-11(2)18(24)27-15-8-16(23)21-7-6-14(17(15)21)9-26-19(25)20(5,12(10)3)28-13(4)22/h6-7,10,12,15H,2,8-9H2,1,3-5H3/t10-,12-,15-,20-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HKLADSWGNVREOU-FZJKJZFMSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+389.147452
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C20H23NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+389.39912
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1C(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC(=O)C1=C)(C)OC(=O)C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC(=O)C1=C)(C)OC(=O)C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+101
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+389.147452
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 6
+11 19 6
+12 31 5
+13 18 8
+18 25 8
+24 25 8
+8 13 8
+8 24 8
+9 14 5
+
+$$$$ +101360989
+ CDK 0403162237
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 5.4045 3.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -0.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.2630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4255 1.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.2721 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 0.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3609 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -2.1364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.6476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0785 0.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.5283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8976 2.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1190 3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 3.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8529 2.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4283 1.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4267 2.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 -0.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -3.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 17 5 1 6 0 0 0
+ 5 49 1 0 0 0 0
+ 6 18 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 1 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 23 1 1 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 24 2 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+101360989
+
+> <PUBCHEM_COMPOUND_CID>
+101360989
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+604
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAIAAAAgAAAgCAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14-,15-,18-,19?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IZXSCPRWPYQTJH-DYDKREGJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+353.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+353.41008
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@@H]2CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+90.9
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+353.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 3
+10 28 5
+19 23 5
+17 5 6
+8 26 5
+9 27 6
+
+$$$$ +101526912
+ CDK 0403162237
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 4.5787 -0.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -0.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5309 -3.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0404 3.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9848 -2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -0.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 2.1753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -1.7354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5787 0.7088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2721 -2.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4255 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8842 1.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 -2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4056 2.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4255 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2721 -0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -1.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1188 -1.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5651 -2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3609 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9692 1.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -1.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 0.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4106 2.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1802 -2.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9772 -2.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0455 -0.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -0.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8055 -0.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6615 -0.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0601 -0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1266 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0035 -3.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5576 3.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5892 1.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1298 -3.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 10 3 1 6 0 0 0
+ 3 42 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 19 2 0 0 0 0
+ 6 23 2 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 16 1 1 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 27 1 1 0 0 0
+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 14 22 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+M END
+> <cdk:Title>
+101526912
+
+> <PUBCHEM_COMPOUND_CID>
+101526912
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+629
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZmHUAhm5gHb6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H21NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-14(20)8-13(15(12)19)25-16(11)21/h4-6,10,13,23H,7-9H2,1-3H3/b11-4-/t10-,13-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GIJYIMKQGYYPHX-ZMDFTLIUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+347.136887
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H21NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+347.36244
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+94.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+347.136887
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 14 8
+14 22 8
+21 22 8
+10 3 6
+7 11 8
+7 21 8
+8 16 5
+9 27 5
+
+$$$$ +101689715
+ CDK 0403162237
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 4.2496 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2018 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6557 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 2.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0964 1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0765 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6401 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9430 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4030 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2496 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2360 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0964 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0815 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1038 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2907 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5238 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2285 3.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3324 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7310 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8511 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6481 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6744 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6333 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5594 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8007 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5370 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -2.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 42 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 1 0 0 0
+ 8 11 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 19 22 2 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M END
+> <cdk:Title>
+101689715
+
+> <PUBCHEM_COMPOUND_CID>
+101689715
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+598
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvLAsZmHUAhmwAHb+Yf4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H21NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,14,22H,2,6,8-10H2,1,3H3/b12-4+/t14-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VNYIJSUKUCSHBU-GZNJTRRFSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1
+
+> <PUBCHEM_EXACT_MASS>
+331.141973
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H21NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+331.36304
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(=C)C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+77.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+331.141973
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 13 8
+12 13 8
+15 3 6
+6 12 8
+6 8 8
+7 25 5
+8 11 8
+
+$$$$ +101793685
+ CDK 0403162237
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ 5.3352 1.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8229 -1.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6969 0.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2506 1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4385 -2.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8027 1.4893 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.1714 -0.7290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6117 0.9015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.0858 -0.3243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.6812 0.5901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.1499 -0.8798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3021 -0.0431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.4207 1.4893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5068 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1117 2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 2.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1953 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2708 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8109 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1714 -0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0186 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6507 -1.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9574 0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5136 0.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7680 -0.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8407 -0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6736 2.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0675 -0.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8109 0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7016 -0.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3726 -0.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 1.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7182 2.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 3.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1765 3.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5053 2.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6170 -0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8298 -1.5382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1708 -0.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5514 -0.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1720 -1.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7951 -1.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5969 -0.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2421 -0.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1141 -2.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9612 -2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1874 -1.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4868 -0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 3 51 1 0 0 0 0
+ 4 20 2 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 1 0 0 0
+ 8 12 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 25 1 6 0 0 0
+ 9 10 1 0 0 0 0
+ 9 23 1 6 0 0 0
+ 9 26 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 11 24 1 6 0 0 0
+ 11 27 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+M END
+> <cdk:Title>
+101793685
+
+> <PUBCHEM_COMPOUND_CID>
+101793685
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+580
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAeLEAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAGAACTAAH6/n7PgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO5/c1-10-8-18(22)11(2)17(10,3)15(20)23-9-12-4-6-19-7-5-13(14(12)19)24-16(18)21/h10-14,22H,4-9H2,1-3H3/t10-,11+,12?,13?,14+,17-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+TZJVJPBTBRNXPC-MXAZPOADSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+337.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+337.41068
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC1CC2(C(C1(C(=O)OCC3CCN4C3C(CC4)OC2=O)C)C)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]1CC2([C@@H]([C@]1(C(=O)OCC3CCN4[C@H]3C(CC4)OC2=O)C)C)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+337.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+11 24 6
+12 15 3
+13 17 3
+10 3 3
+7 22 5
+8 25 6
+9 23 6
+
+$$$$ +101992452
+ CDK 0403162237
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0035 -2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3118 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6985 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 -0.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 0.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7403 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0166 0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -0.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1663 -1.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 -1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4530 1.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7814 0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9886 2.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9946 0.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 8 2 1 6 0 0 0
+ 2 45 1 0 0 0 0
+ 10 3 1 1 0 0 0
+ 3 50 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 24 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 9 11 1 6 0 0 0
+ 9 16 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 28 1 6 0 0 0
+ 13 18 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 25 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 25 2 0 0 0 0
+ 23 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <cdk:Title>
+101992452
+
+> <PUBCHEM_COMPOUND_CID>
+101992452
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+566
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLJvbAsZmHUAhn4AHb6Af6/hoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,7,10,12-13,22-23H,6,8-9H2,1-4H3/t12-,13-,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XATLCDNWKKPINJ-OSLDLMBLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C1C(=O)OC2CCN3C2=C(COC(=O)C(C1(C)O)(C)O)C=C3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@@]1(C)O)(C)O)C=C3
+
+> <PUBCHEM_CACTVS_TPSA>
+98
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 28 6
+13 18 8
+18 25 8
+8 2 6
+23 25 8
+10 3 5
+7 13 8
+7 23 8
+9 11 6
+
+$$$$ +102207684
+ CDK 0403162237
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0698 0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7126 1.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1527 2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6481 2.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8344 -2.3509 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8344 -1.3509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.7806 -1.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8834 -1.0419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3642 -1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7806 -2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 -1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0913 -0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.0682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.3804 1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3590 1.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3090 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 1.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3375 1.4736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.5652 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0053 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8355 -0.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 -0.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 -0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8251 -1.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 -3.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3180 -2.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 -2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1355 -3.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8348 -2.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0707 0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 0.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 0.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 1.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 2.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9441 1.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9585 0.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6930 -0.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1719 0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 2.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 2.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6142 2.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5438 0.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4194 0.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4668 1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2548 2.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 18 2 0 0 0 0
+ 19 5 1 6 0 0 0
+ 5 52 1 0 0 0 0
+ 22 6 1 6 0 0 0
+ 6 56 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 1 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 25 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+ 25 55 1 0 0 0 0
+M END
+> <cdk:Title>
+102207684
+
+> <PUBCHEM_COMPOUND_CID>
+102207684
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+498
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dihydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S,3R)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R,8R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dihydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-methyl-2,3-bis(oxidanyl)butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S,3R)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R,8R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H31NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h11-15,20,23H,5-10H2,1-4H3/t11?,12-,13-,14-,15-,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GOUCUXKGKNFFFZ-ZJEBPXGUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+357.215138
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H31NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.44184
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@](C)([C@@H](C)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.215138
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+17 21 3
+19 5 6
+22 6 6
+8 26 6
+9 15 5
+
+$$$$ +102207687
+ CDK 0403162237
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 7.1487 -1.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6441 -0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5014 -1.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9104 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 1.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 2.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4087 -3.4199 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4087 -2.4199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 9.3550 -2.1152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4577 -2.1109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.9386 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3550 -3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4577 -3.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8699 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6656 -1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 -0.0008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5525 0.9502 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 3.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 3.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4098 -1.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9674 -2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8961 -1.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3994 -3.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3994 -2.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1039 -4.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8923 -4.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9207 -4.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7098 -4.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4091 -2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4091 -3.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6450 -0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0518 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8367 -0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1376 0.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0041 -0.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4022 0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6210 0.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4497 0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6824 1.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7609 2.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 1.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 1.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 3.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 4.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 3.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 39 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 44 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 6 21 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 1 0 0 0
+ 9 27 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 15 38 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 2 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+102207687
+
+> <PUBCHEM_COMPOUND_CID>
+102207687
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+548
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,7S,8R)-7-methylolpyrrolizidin-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15-,18?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+XHRLKHKWQGYBDW-HKMXSSMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C)(C(=O)OC1CCN2C1C(CC2)CO)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)O
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+18 20 3
+17 4 3
+8 26 6
+9 15 5
+
+$$$$ +102372765
+ CDK 0403162237
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 1.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9865 -0.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -2.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 1.8198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.1834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4716 0.1213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 0.1256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.0552 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 -0.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 1.2780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4286 0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4071 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7178 1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0499 2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 0.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -1.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -0.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -2.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7051 -1.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5682 0.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9023 0.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6599 -0.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6765 -1.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4277 0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0209 0.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2647 1.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1003 2.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5763 2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8187 3.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 2.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 2.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 3.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 13 2 1 6 0 0 0
+ 2 34 1 0 0 0 0
+ 3 14 2 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 21 1 0 0 0 0
+ 6 15 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 23 1 1 0 0 0
+ 9 11 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 1 0 0 0
+ 10 25 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M END
+> <cdk:Title>
+102372765
+
+> <PUBCHEM_COMPOUND_CID>
+102372765
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+442
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAASEB4AgAAnQAAHJgCUAAH//ArOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl (1S,2R,7S,8R)-2-hydroxy-3-oxo-7-tetrahydropyran-2-yloxy-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl (1S,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl (1S,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2R,7S,8R)-2-hydroxy-3-keto-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H23NO6/c1-2-20-15(19)11-12-9(22-10-5-3-4-8-21-10)6-7-16(12)14(18)13(11)17/h9-13,17H,2-8H2,1H3/t9-,10?,11-,12-,13+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+FKPVLSDANLAVLX-HNMFLPSRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.6
+
+> <PUBCHEM_EXACT_MASS>
+313.152537
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H23NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.34622
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C2C(CCN2C(=O)C1O)OC3CCCCO3
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1O)OC3CCCCO3
+
+> <PUBCHEM_CACTVS_TPSA>
+85.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.152537
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 1 3
+9 1 5
+10 15 5
+13 2 6
+8 23 5
+
+$$$$ +102372767
+ CDK 0403162237
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 6.7823 0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9865 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0714 1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.6590 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.6590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.3500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4716 -0.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9865 -1.1590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7608 0.8025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4286 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4071 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7178 1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0499 1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0342 0.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7051 -1.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 -2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 -2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -2.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -2.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -0.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5682 0.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6765 -1.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9023 -0.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6599 -0.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4277 -0.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0209 0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2647 0.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1003 1.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5763 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8187 2.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 2.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9 1 1 1 0 0 0
+ 1 15 1 0 0 0 0
+ 10 2 1 6 0 0 0
+ 2 33 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 5 14 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 22 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 1 0 0 0
+ 8 23 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+M END
+> <cdk:Title>
+102372767
+
+> <PUBCHEM_COMPOUND_CID>
+102372767
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+377
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcCCAMABgAIAACQCAAAAAAAAAAAAAEIAAASEB4AgAAnQAAHIACUAAH++AoOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+ethyl (1S,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(1S,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+ethyl (1S,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+ethyl (1S,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(1S,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid ethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H25NO5/c1-2-19-15(18)13-10(17)9-16-7-6-11(14(13)16)21-12-5-3-4-8-20-12/h10-14,17H,2-9H2,1H3/t10-,11-,12?,13+,14-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HXRNDFAITKWBGV-ZVAZOHRGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.2
+
+> <PUBCHEM_EXACT_MASS>
+299.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.3627
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCOC(=O)C1C(CN2C1C(CC2)OC3CCCCO3)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCOC(=O)[C@@H]1[C@H](CN2[C@H]1[C@H](CC2)OC3CCCCO3)O
+
+> <PUBCHEM_CACTVS_TPSA>
+68.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 1 3
+9 1 5
+10 2 6
+7 22 5
+8 14 5
+
+$$$$ +102442056
+ CDK 0403162237
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9616 0.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1834 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5066 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3203 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0538 1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3797 1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8148 1.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8583 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0229 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 -0.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4806 0.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6992 -0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9909 0.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1195 0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0223 -0.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9106 -0.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8549 -1.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7300 -1.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 39 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 22 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 51 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 22 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 27 1 6 0 0 0
+ 10 14 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 16 21 1 6 0 0 0
+ 17 19 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 24 1 6 0 0 0
+ 19 38 1 0 0 0 0
+ 20 25 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 25 53 1 0 0 0 0
+ 25 54 1 0 0 0 0
+M END
+> <cdk:Title>
+102442056
+
+> <PUBCHEM_COMPOUND_CID>
+102442056
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+568
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEBYAgAAHQAAHIACQAAH4/goPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO6/c1-5-17(3)16(22)25-13-6-7-19-8-12(20)11(14(13)19)9-24-15(21)10(2)18(17,4)23/h10-14,20,23H,5-9H2,1-4H3/t10-,11-,12+,13-,14?,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+PBNZHFUUVMKYRC-NYWZEZTISA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+355.199488
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+355.42596
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)C)C(C3)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+355.199488
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+16 21 6
+19 24 6
+11 2 6
+17 4 5
+8 7 3
+9 27 6
+
+$$$$ +102442057
+ CDK 0403162237
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 5.5220 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9616 0.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2076 1.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 -2.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9662 -0.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8651 2.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6559 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.7899 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.5220 1.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.2590 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7748 1.3008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8539 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7899 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 -0.8251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6310 -1.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6310 -1.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9970 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1834 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5066 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6028 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2483 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3203 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1548 2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0538 1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2989 1.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6244 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7955 2.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3797 1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4435 3.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0020 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4005 0.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0229 -1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4806 0.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6992 -0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9909 0.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1195 0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0223 -0.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4566 -2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2053 -2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7490 -1.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3664 -0.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6755 -2.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0110 -3.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8211 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4180 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9106 -0.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8549 -1.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7300 -1.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 13 3 1 6 0 0 0
+ 3 46 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 18 5 1 1 0 0 0
+ 5 50 1 0 0 0 0
+ 6 20 2 0 0 0 0
+ 7 24 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 28 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 6 0 0 0
+ 12 14 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 6 0 0 0
+ 18 19 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 24 1 0 0 0 0
+ 19 25 1 6 0 0 0
+ 19 37 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+ 26 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+M END
+> <cdk:Title>
+102442057
+
+> <PUBCHEM_COMPOUND_CID>
+102442057
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+637
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+1
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAACEBYAgAAHQAAHJgCQAAH+/grPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H27NO7/c1-5-17(3)16(23)26-11-6-7-19-12(11)10(13(20)14(19)21)8-25-15(22)9(2)18(17,4)24/h9-13,20,24H,5-8H2,1-4H3/t9-,10+,11-,12?,13-,17+,18+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HCELONNSPUFZFZ-ZRZULYOVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.2
+
+> <PUBCHEM_EXACT_MASS>
+369.178752
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H27NO7
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+369.40948
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC1(C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)C)C(C3=O)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+113
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+369.178752
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 28 6
+11 29 6
+17 22 6
+19 25 6
+13 3 6
+18 5 5
+9 8 3
+
+$$$$ +102588231
+ CDK 0403162237
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 4.9814 0.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -3.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4768 0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 1.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 2.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2414 -2.0838 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.2414 -1.0838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1877 -0.7791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2904 -0.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1877 -2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2904 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7713 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7026 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4983 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0032 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 1.3352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7431 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 2.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0000 1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0543 3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2425 -0.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8002 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6780 -0.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9366 -2.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7250 -2.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7534 -2.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5426 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2321 -1.9986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2321 -1.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 -1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 -1.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 0.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8845 0.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6694 0.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2039 0.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1936 2.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9288 0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 -0.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 2.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 2.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 -0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 2.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5151 2.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4692 3.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5936 3.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 3.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 36 1 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 45 1 0 0 0 0
+ 5 16 2 0 0 0 0
+ 19 6 1 1 0 0 0
+ 6 49 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 23 1 6 0 0 0
+ 9 13 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M CHG 1 2 -1
+M CHG 1 7 1
+M END
+> <cdk:Title>
+102588231
+
+> <PUBCHEM_COMPOUND_CID>
+102588231
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+430
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-4-oxido-pyrrolizidin-4-ium-1-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO6/c1-9(2)15(20,10(3)18)14(19)22-12-5-7-16(21)6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3/t10-,11?,12+,13+,15-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BWEKHPXDFUXWMC-ISDFNWEQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.2
+
+> <PUBCHEM_EXACT_MASS>
+317.183838
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+317.37798
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OC1CC[N+]2(C1C(CC2)CO)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(CC2)CO)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+105
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+317.183838
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+7 2 3
+17 4 5
+19 6 5
+8 23 6
+9 15 3
+
+$$$$ +102596225
+ CDK 0403162237
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 4.7788 0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5687 -0.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2742 0.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1315 0.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5687 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9170 2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0388 -1.4621 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.0388 -0.4621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9851 -0.1574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0878 -0.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.5687 -0.9621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9851 -1.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5000 -0.9621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0878 -1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2957 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8006 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0687 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5849 1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4916 1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0687 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5634 2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0400 0.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5976 -0.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5262 0.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8504 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7340 -2.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5224 -2.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2185 -0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5508 -2.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3400 -2.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2752 1.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6819 0.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0813 2.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3000 2.5466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9019 1.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0687 -2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6887 -1.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0687 -1.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -1.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6912 1.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1701 2.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4355 2.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12 1 1 1 0 0 0
+ 1 18 1 0 0 0 0
+ 13 2 1 6 0 0 0
+ 2 19 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 20 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 5 18 2 0 0 0 0
+ 6 19 2 0 0 0 0
+ 7 20 2 0 0 0 0
+ 8 21 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 26 1 1 0 0 0
+ 11 13 1 0 0 0 0
+ 11 17 1 1 0 0 0
+ 11 27 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <cdk:Title>
+102596225
+
+> <PUBCHEM_COMPOUND_CID>
+102596225
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+562
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+9
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAADAAIAgAAHAAAHAACSAAHw8A4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2S,6S,7S,8S)-2,6,7-triacetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,2S,6S,7S,8S)-2,6,7-triacetoxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H23NO8/c1-8(18)22-7-12-13(23-9(2)19)5-17-6-14(24-10(3)20)16(15(12)17)25-11(4)21/h12-16H,5-7H2,1-4H3/t12-,13+,14-,15-,16+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LTFPXWIKZYUUCN-XFIYOXNOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+-0.1
+
+> <PUBCHEM_EXACT_MASS>
+357.142367
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H23NO8
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+357.35572
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1C(CN2C1C(C(C2)OC(=O)C)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC[C@H]1[C@@H](CN2[C@@H]1[C@@H]([C@H](C2)OC(=O)C)OC(=O)C)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+108
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+357.142367
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+16
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+12 1 5
+10 26 5
+11 17 5
+13 2 6
+15 3 6
+
+$$$$ +102596226
+ CDK 0403162237
+
+ 71 72 0 0 0 0 0 0 0 0999 V2000
+ 4.6448 0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3660 -1.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4347 -1.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1402 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4347 -2.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7831 2.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9049 -1.6823 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.9049 -0.6823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.8511 -0.3776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9538 -0.3733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3660 -1.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.4347 -1.1823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9538 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8511 -1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1618 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6666 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8660 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6885 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8746 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4587 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9347 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3660 -2.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7320 -2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4509 1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4294 1.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9347 -2.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4079 2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2232 2.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6356 0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9060 0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4636 -0.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3922 0.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0846 -0.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7164 -1.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4169 -2.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2060 -2.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6000 -2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3885 -2.2963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1412 1.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5479 0.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8523 -0.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3298 -0.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0652 -0.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8174 1.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4810 1.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0035 2.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2681 1.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0820 1.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5596 0.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -3.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2690 -2.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 -2.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -1.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -1.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8291 -2.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0560 -3.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9030 -3.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9347 -2.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5547 -2.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9347 -1.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5358 1.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8299 3.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0954 3.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0290 0.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7635 0.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2423 1.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0146 2.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2801 2.7488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6165 2.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10 1 1 1 0 0 0
+ 1 16 1 0 0 0 0
+ 11 2 1 6 0 0 0
+ 2 17 1 0 0 0 0
+ 12 3 1 6 0 0 0
+ 3 21 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 25 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 25 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 31 1 1 0 0 0
+ 9 12 1 0 0 0 0
+ 9 15 1 1 0 0 0
+ 9 32 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 13 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 14 39 1 0 0 0 0
+ 15 40 1 0 0 0 0
+ 15 41 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 18 49 1 0 0 0 0
+ 18 50 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 19 47 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 22 57 1 0 0 0 0
+ 22 58 1 0 0 0 0
+ 22 59 1 0 0 0 0
+ 23 54 1 0 0 0 0
+ 23 55 1 0 0 0 0
+ 23 56 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 29 1 0 0 0 0
+ 26 30 1 0 0 0 0
+ 27 60 1 0 0 0 0
+ 27 61 1 0 0 0 0
+ 27 62 1 0 0 0 0
+ 28 63 1 0 0 0 0
+ 28 69 1 0 0 0 0
+ 28 70 1 0 0 0 0
+ 29 64 1 0 0 0 0
+ 29 65 1 0 0 0 0
+ 29 71 1 0 0 0 0
+ 30 66 1 0 0 0 0
+ 30 67 1 0 0 0 0
+ 30 68 1 0 0 0 0
+M END
+> <cdk:Title>
+102596226
+
+> <PUBCHEM_COMPOUND_CID>
+102596226
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+627
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+10
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAAD3zhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAADAAIAgAAHAAAHAACSAAHw8A4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2S,6S,7S,8S)-2-acetoxy-6,7-ditert-butoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,2-dimethylpropanoic acid [(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,2-dimethylpropionic acid [(1S,2S,6S,7S,8S)-2-acetoxy-6,7-ditert-butoxy-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H41NO6/c1-14(25)28-16-11-24-12-17(29-22(5,6)7)19(30-23(8,9)10)18(24)15(16)13-27-20(26)21(2,3)4/h15-19H,11-13H2,1-10H3/t15-,16+,17-,18-,19+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OPFQNTYLIVRKII-XCDZQEORSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+3.2
+
+> <PUBCHEM_EXACT_MASS>
+427.293388
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H41NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+427.57474
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OC1CN2CC(C(C2C1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)O[C@@H]1CN2C[C@@H]([C@H]([C@@H]2[C@H]1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+74.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+427.293388
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10 1 5
+11 2 6
+12 3 6
+8 31 5
+9 15 5
+
+$$$$ +6440436 + -OEChem-03271611152D + + 38 39 0 1 0 0 0 0 0999 V2000 + 4.6200 -0.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9206 -1.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6200 1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1588 0.4798 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 7.1588 -0.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.2078 -0.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6200 -0.0202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.1051 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2078 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1051 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6887 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8988 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1200 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1200 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6200 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6200 1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1200 2.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1600 -1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5954 -0.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3385 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8540 -1.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6424 -1.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4600 1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6708 1.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6424 1.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8540 1.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1495 -0.4349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1495 0.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9204 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5127 -1.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7290 -2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0831 0.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3100 -0.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1569 -0.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 1.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6569 2.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4300 3.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5831 2.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 1 0 0 0 + 1 13 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 13 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 18 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 1 0 0 0 + 6 19 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 +M END +> <PUBCHEM_COMPOUND_CID> +6440436 + +> <PUBCHEM_COMPOUND_CANONICALIZED> +1 + +> <PUBCHEM_CACTVS_COMPLEXITY> +327 + +> <PUBCHEM_CACTVS_HBOND_ACCEPTOR> +4 + +> <PUBCHEM_CACTVS_HBOND_DONOR> +1 + +> <PUBCHEM_CACTVS_ROTATABLE_BOND> +4 + +> <PUBCHEM_CACTVS_SUBSKEYS> +AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> <PUBCHEM_IUPAC_OPENEYE_NAME> +[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate + +> <PUBCHEM_IUPAC_CAS_NAME> +(Z)-2-methyl-2-butenoic acid [(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] ester + +> <PUBCHEM_IUPAC_NAME> +[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate + +> <PUBCHEM_IUPAC_SYSTEMATIC_NAME> +[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate + +> <PUBCHEM_IUPAC_TRADITIONAL_NAME> +(Z)-2-methylbut-2-enoic acid [(1S,2R,8S)-1-methylolpyrrolizidin-2-yl] ester + +> <PUBCHEM_IUPAC_INCHI> +InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1 + +> <PUBCHEM_IUPAC_INCHIKEY> +HQARVRYBUBTANR-JTPMTOLCSA-N + +> <PUBCHEM_XLOGP3_AA> +1.3 + +> <PUBCHEM_EXACT_MASS> +239.152144 + +> <PUBCHEM_MOLECULAR_FORMULA> +C13H21NO3 + +> <PUBCHEM_MOLECULAR_WEIGHT> +239.31074 + +> <PUBCHEM_OPENEYE_CAN_SMILES> +CC=C(C)C(=O)OC1CN2CCCC2C1CO + +> <PUBCHEM_OPENEYE_ISO_SMILES> +C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO + +> <PUBCHEM_CACTVS_TPSA> +49.8 + +> <PUBCHEM_MONOISOTOPIC_WEIGHT> +239.152144 + +> <PUBCHEM_TOTAL_CHARGE> +0 + +> <PUBCHEM_HEAVY_ATOM_COUNT> +17 + +> <PUBCHEM_ATOM_DEF_STEREO_COUNT> +3 + +> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_DEF_STEREO_COUNT> +1 + +> <PUBCHEM_BOND_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_ISOTOPIC_ATOM_COUNT> +0 + +> <PUBCHEM_COMPONENT_COUNT> +1 + +> <PUBCHEM_CACTVS_TAUTO_COUNT> +1 + +> <PUBCHEM_COORDINATE_TYPE> +1 +5 +255 + +> <PUBCHEM_BONDANNOTATIONS> +7 1 5 +5 18 6 +6 12 5 + +$$$$ +656392
+ CDK 0423161651
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 4.8834 0.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1216 2.7140 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1216 1.7140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1705 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.0678 1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5827 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1705 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0678 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6514 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -0.9130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.8640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1227 0.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6089 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 0.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 1.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 2.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 1.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 3.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6336 3.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6052 3.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 3.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 1.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1123 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 -0.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4755 0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9897 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -1.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -2.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -2.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -3.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -3.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3206 -0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 14 2 1 1 0 0 0
+ 2 43 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 19 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 1 0 0 0
+ 6 20 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 6 0 0 0
+ 15 34 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+M END
+> <cdk:Title>
+656392
+
+> <PUBCHEM_COMPOUND_CID>
+656392
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+295
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBIAgAAGQAAGAACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2-hydroxy-3-methylpentanoic acid [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2-hydroxy-3-methyl-valeric acid [(1S,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H25NO3/c1-3-10(2)13(16)14(17)18-9-11-6-8-15-7-4-5-12(11)15/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+AVBKRVFZNFJQBK-FVCCEPFGSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+255.183444
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H25NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+255.3532
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+255.183444
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 17 6
+14 2 5
+5 19 6
+6 12 5
+
+$$$$ +10806120
+ CDK 0423161651
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 6.2216 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7265 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -1.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5817 -1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4598 2.8179 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4598 1.8179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.5088 1.5089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.4060 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9210 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4060 3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9897 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9126 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1424 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3992 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0934 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8964 1.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 0.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4602 2.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4602 1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7610 3.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9718 3.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9434 3.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1550 3.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 1.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4505 2.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2214 -0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8137 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5527 -1.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3498 -1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9018 -2.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6831 -2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2850 -1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9844 -1.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9385 -2.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 -2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7479 0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8723 0.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8264 -0.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1369 0.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7705 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 -3.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9498 -3.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 15 2 1 1 0 0 0
+ 2 49 1 0 0 0 0
+ 18 3 1 6 0 0 0
+ 3 22 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 22 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 24 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 25 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+10806120
+
+> <PUBCHEM_COMPOUND_CID>
+10806120
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+452
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2-[(1R)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3/t12-,14+,15+,17+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+OPIPQZJQFXCYJD-DYWXZXKOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2
+
+> <PUBCHEM_EXACT_MASS>
+327.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+327.41586
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)OC(=O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+327.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 2 5
+18 3 6
+7 24 6
+8 14 6
+
+$$$$ +10523
+ CDK 0423161651
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 7.4190 3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.1371 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.1371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4680 0.8281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4680 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.4898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.6978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3584 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8556 0.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 0.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4194 2.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4194 1.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 -0.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -2.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0840 -1.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -2.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 -0.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 15 3 1 6 0 0 0
+ 3 44 1 0 0 0 0
+ 4 16 2 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 48 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 22 1 6 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 1 0 0 0
+ 8 23 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+10523
+
+> <PUBCHEM_COMPOUND_CID>
+10523
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+402
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1S,8S)-4-oxidopyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-,16?/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+DLNWZIVYKQXLTN-CGYUPCHJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+301.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+301.37858
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1CC[N+]2(C1CCC2)[O-])O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+301.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 3
+18 37 3
+15 3 6
+7 22 6
+8 14 5
+
+$$$$ +26477
+ CDK 0423161651
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 5.1808 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4680 1.1736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.3652 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.1444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.3523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8556 1.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4194 2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4194 1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0840 -1.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 14 2 1 6 0 0 0
+ 2 46 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 47 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 21 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 1 0 0 0
+ 7 22 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+M END
+> <cdk:Title>
+26477
+
+> <PUBCHEM_COMPOUND_CID>
+26477
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+360
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1S,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BWQSLRZZOVFVHJ-VYHDIPPYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+285.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+285.37918
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+285.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 36 3
+14 2 6
+6 21 6
+7 13 5
+
+$$$$ +155104
+ CDK 0423161651
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
+ 5.5525 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0574 0.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9126 -1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7301 -2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7907 2.7858 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7907 1.7858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8396 1.4768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.7369 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2519 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7369 3.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3205 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.8411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4732 -1.8193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4243 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7918 0.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4407 0.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 0.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7911 2.7007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7911 1.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0918 3.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3027 3.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2743 3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4859 3.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 1.8711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7814 2.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5523 -0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1446 0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5498 -0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6648 -1.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 0.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 0.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.7207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2327 -2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0139 -2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6159 -1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4678 0.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8590 -3.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 46 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 50 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+M END
+> <cdk:Title>
+155104
+
+> <PUBCHEM_COMPOUND_CID>
+155104
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+375
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+7
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid pyrrolizidin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+VBLBKKUAYMFOAG-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.7
+
+> <PUBCHEM_EXACT_MASS>
+299.209658
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H29NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+299.40576
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+299.209658
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 16 3
+15 36 3
+17 37 3
+6 22 3
+7 23 3
+
+$$$$ +155153
+ CDK 0423161651
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 5.1808 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6857 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5409 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.4190 1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4680 1.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.3652 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8802 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4680 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3652 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9488 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1589 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.1444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8718 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1015 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3584 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0526 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8556 1.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4194 2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4194 1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7201 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9310 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1142 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4097 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1806 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7729 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5119 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9435 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8610 -3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2442 -1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 14 2 1 6 0 0 0
+ 2 46 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 17 4 1 1 0 0 0
+ 4 47 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 21 1 6 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 6 0 0 0
+ 7 22 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+M END
+> <cdk:Title>
+155153
+
+> <PUBCHEM_COMPOUND_CID>
+155153
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+360
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+BWQSLRZZOVFVHJ-PWNZVWSESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.4
+
+> <PUBCHEM_EXACT_MASS>
+285.194008
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+285.37918
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+285.194008
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 6
+17 4 5
+6 21 6
+7 13 6
+
+$$$$ +169554
+ CDK 0423161651
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 5.2904 0.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 -2.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 -0.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6505 -1.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5286 2.6745 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.5286 1.6745 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.5776 1.3655 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.4748 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9898 2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5776 2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4748 2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0584 2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2685 0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9814 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0032 -0.9525 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.6942 -1.9035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.7431 -1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5297 0.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1786 0.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2238 0.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0122 1.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5290 2.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5290 1.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8297 3.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0406 3.2935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0122 3.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2238 3.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5193 1.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5193 2.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2902 -0.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8825 0.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1718 -1.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0342 -1.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2546 -1.2128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4537 -2.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2349 -2.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8368 -1.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -1.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -2.6785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7787 -2.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5257 0.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 43 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 3 44 1 0 0 0 0
+ 4 14 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+M END
+> <cdk:Title>
+169554
+
+> <PUBCHEM_COMPOUND_CID>
+169554
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+335
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-3-methylpentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 3-methyl-2,3-bis(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-3-methyl-valeric acid pyrrolizidin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H25NO4/c1-3-14(2,18)12(16)13(17)19-9-10-6-8-15-7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NQWNEWFDQVQZAT-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.9
+
+> <PUBCHEM_EXACT_MASS>
+271.178358
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H25NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+271.3526
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+271.178358
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 34 3
+16 17 3
+6 20 3
+7 21 3
+
+$$$$ +4483893
+ CDK 0423161651
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 4.2737 1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.2384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8615 0.9294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.2737 1.7384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7588 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0220 0.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8878 0.9811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 0.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9637 2.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 31 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 3 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+4483893
+
+> <PUBCHEM_COMPOUND_CID>
+4483893
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAGUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+(2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methyl-2-butenoic acid (2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+(2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+(2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbut-2-enoic acid (2-hydroxypyrrolizidin-1-yl)methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LVZCTOQMFLAKLI-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1C2CCCN2CC1O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC=C(C)C(=O)OCC1C2CCCN2CC1O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 16 1
+5 18 3
+6 19 3
+7 20 3
+
+$$$$ +5315247
+ CDK 0423161651
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 5.9126 0.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4175 0.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3383 -1.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2727 -1.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1508 3.0135 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 8.1508 2.0135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.1998 1.7045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0970 1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6120 2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0970 3.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6806 2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8907 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -0.6134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6036 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8333 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -0.8213 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3633 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8938 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3626 -2.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1516 1.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6382 1.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8460 1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6344 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1512 2.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1512 2.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4519 3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6628 3.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6344 3.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8460 3.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1415 2.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1415 2.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9124 0.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5047 0.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2254 -1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4082 -1.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -1.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6918 -2.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5039 0.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7459 0.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8279 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3464 -3.0315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6027 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4412 -3.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3843 -3.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9823 -2.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3410 -1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7318 -1.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -0.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -0.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 43 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 50 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 6 23 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+M END
+> <cdk:Title>
+5315247
+
+> <PUBCHEM_COMPOUND_CID>
+5315247
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+387
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-isobutyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2,3-dihydroxy-2-(2-methylpropyl)pentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-(2-methylpropyl)pentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-(2-methylpropyl)-2,3-bis(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2,3-dihydroxy-2-isobutyl-valeric acid pyrrolizidin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H31NO4/c1-4-15(19)17(21,10-12(2)3)16(20)22-11-13-7-9-18-8-5-6-14(13)18/h12-15,19,21H,4-11H2,1-3H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RHBBQERWZVVUFF-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+313.225308
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H31NO4
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.43234
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+70
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.225308
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 3
+17 3 3
+6 8 3
+7 13 3
+
+$$$$ +10685701
+ CDK 0423161651
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 5.6583 0.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1632 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -1.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0184 -1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5301 -2.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 2.6236 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.8965 1.6236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.9455 1.3146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8428 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3577 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8428 2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4264 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6365 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -1.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3930 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5791 -1.9815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0840 -2.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1851 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2700 -2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3839 0.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 0.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 1.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8970 2.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8970 1.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1977 3.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4086 3.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3801 3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5917 3.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8872 2.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6581 -0.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2504 0.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 -1.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4943 -1.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 -2.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 -2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7916 -0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0562 0.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5786 -0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6804 -2.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0784 -3.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 -3.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6590 -2.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 15 2 1 1 0 0 0
+ 2 46 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 47 1 0 0 0 0
+ 4 17 2 0 0 0 0
+ 18 5 1 1 0 0 0
+ 5 48 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 22 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 23 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+M END
+> <cdk:Title>
+10685701
+
+> <PUBCHEM_COMPOUND_CID>
+10685701
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+400
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+3
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C15H27NO5/c1-10(17)15(20,14(2,3)19)13(18)21-9-11-6-8-16-7-4-5-12(11)16/h10-12,17,19-20H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QRVKSRGLONTBPX-JUFZMCDQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0
+
+> <PUBCHEM_EXACT_MASS>
+301.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C15H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+301.37858
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(C(=O)OCC1CCN2C1CCC2)(C(C)(C)O)O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)(C)O)O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+90.2
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+301.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+15 2 5
+18 5 5
+7 22 6
+8 14 6
+
+$$$$ +13967757
+ CDK 0423161651
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 3.2872 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 1.9266 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.5254 0.9266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 0.6176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.4716 0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 0.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 0.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 1.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8265 2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 2.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 2.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 2.7982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 1.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 1.8413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 -0.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 -0.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -1.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 12 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 14 1 6 0 0 0
+ 5 7 1 0 0 0 0
+ 5 11 1 6 0 0 0
+ 5 15 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+M END
+> <cdk:Title>
+13967757
+
+> <PUBCHEM_COMPOUND_CID>
+13967757
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+205
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAAAAAIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H17NO2/c1-8(12)13-7-9-4-6-11-5-2-3-10(9)11/h9-10H,2-7H2,1H3/t9-,10-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RHGLPNYASVWIET-UWVGGRQHSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.1
+
+> <PUBCHEM_EXACT_MASS>
+183.125929
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H17NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+183.24748
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC[C@@H]1CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+183.125929
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 14 6
+5 11 6
+
+$$$$ +46930232
+ CDK 0423161651
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.2384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8615 0.9294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2491 0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 0.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 2.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 1.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4788 -0.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 12 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 17 1 6 0 0 0
+ 5 7 1 0 0 0 0
+ 5 11 1 6 0 0 0
+ 5 18 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+ 16 39 1 0 0 0 0
+M END
+> <cdk:Title>
+46930232
+
+> <PUBCHEM_COMPOUND_CID>
+46930232
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+254
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-methylbutyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H23NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+GZYSVGWNLDGWPZ-RAMGSTBQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.5
+
+> <PUBCHEM_EXACT_MASS>
+225.172879
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H23NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+225.32722
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+225.172879
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+13 15 3
+4 17 6
+5 11 6
+
+$$$$ +51693704
+ CDK 0423161651
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 7.5286 3.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2904 -0.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 -0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6505 -1.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 -3.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5286 2.3290 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.5286 1.3290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5776 1.0200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5776 2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4748 1.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4748 2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9898 1.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0584 1.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2685 0.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9814 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0032 -1.2980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.6942 -2.2490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7431 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6453 -2.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5297 0.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0160 0.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8297 3.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0406 2.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2238 0.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0122 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0122 2.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2238 3.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5290 2.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5290 1.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5193 1.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5193 2.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2902 -0.5507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8825 -0.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3968 -1.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0342 -1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2546 -1.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4537 -3.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2349 -2.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8368 -1.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7276 -0.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -2.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -3.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -3.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7787 -3.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 3 41 1 0 0 0 0
+ 4 15 2 0 0 0 0
+ 17 5 1 6 0 0 0
+ 5 45 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 21 1 1 0 0 0
+ 8 12 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 22 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+M CHG 1 1 -1
+M CHG 1 6 1
+M END
+> <cdk:Title>
+51693704
+
+> <PUBCHEM_COMPOUND_CID>
+51693704
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+377
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+5
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+6
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2,3-dihydroxy-3-methyl-pentanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid [(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2,3-dihydroxy-3-methylpentanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8R)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-3-methyl-2,3-bis(oxidanyl)pentanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R,3R)-2,3-dihydroxy-3-methyl-valeric acid [(1R,8R)-4-oxidopyrrolizidin-4-ium-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C14H25NO5/c1-3-14(2,18)12(16)13(17)20-9-10-6-8-15(19)7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3/t10-,11+,12-,14+,15?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QWYNXLBAFAPSKQ-AWFGRVPUSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.4
+
+> <PUBCHEM_EXACT_MASS>
+287.173273
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C14H25NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+287.352
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(C(=O)OCC1CC[N+]2(C1CCC2)[O-])O)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC[C@](C)([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)O
+
+> <PUBCHEM_CACTVS_TPSA>
+84.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+287.173273
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+6 1 3
+16 3 5
+17 5 6
+7 21 5
+8 14 6
+
+$$$$ +67189194
+ CDK 0423161651
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.2384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.2384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.8615 0.9294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.7588 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8134 0.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2491 0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 0.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 0.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 2.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 1.3236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -0.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6732 -1.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -2.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 12 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 15 36 1 0 0 0 0
+M END
+> <cdk:Title>
+67189194
+
+> <PUBCHEM_COMPOUND_CID>
+67189194
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+230
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+butanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+butyric acid pyrrolizidin-1-ylmethyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C12H21NO2/c1-2-4-12(14)15-9-10-6-8-13-7-3-5-11(10)13/h10-11H,2-9H2,1H3
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LSWFXZFXZVYUMB-UHFFFAOYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.9
+
+> <PUBCHEM_EXACT_MASS>
+211.157229
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C12H21NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+211.30064
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCCC(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCCC(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+211.157229
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 6 3
+5 11 3
+
+$$$$ +91747354
+ CDK 0423161651
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 4.2026 0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4408 2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4408 1.5061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4898 1.1970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9020 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3871 2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9707 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4420 0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8774 1.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 0.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 0.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4413 2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4413 1.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7420 3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9529 3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 -0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7947 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 0.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 0.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -0.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8148 -3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6904 -3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7363 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 12 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 17 1 6 0 0 0
+ 5 7 1 0 0 0 0
+ 5 11 1 6 0 0 0
+ 5 18 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+M END
+> <cdk:Title>
+91747354
+
+> <PUBCHEM_COMPOUND_CID>
+91747354
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+298
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEAABAIAoQAGEAAGAACAIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h3,11-12H,4-9H2,1-2H3/b10-3-/t11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NWPCVTQQFKZNSF-HUWORAJQSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+223.157229
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+223.31134
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+223.157229
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 17 6
+5 11 6
+
+$$$$ +91747604
+ CDK 0423161651
+
+ 71 72 0 0 0 0 0 0 0 0999 V2000
+ 6.9594 -2.2364 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4295 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8689 -0.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7470 3.2167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.7470 2.2167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7959 1.9077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.6932 1.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2082 2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7959 3.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6932 3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2768 2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4869 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2216 -0.4102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1998 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0137 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2435 -0.6181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.0626 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7568 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4894 -3.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1114 -2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8075 -1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 -2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3164 -3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -2.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7481 1.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2343 1.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4422 1.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2306 1.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7474 3.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7474 2.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0481 4.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2590 3.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2306 3.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4422 4.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7377 2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7377 3.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5086 0.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1009 0.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6034 0.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6370 -0.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2542 1.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4730 1.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8710 0.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1717 0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2176 1.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3420 1.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0351 0.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1595 0.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1136 -0.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7828 -2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5856 -3.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9636 -3.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8179 -3.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0152 -2.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4399 -3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1360 -2.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3333 -1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4789 -1.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -3.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7313 -3.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7772 -3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 -3.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4608 -1.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5851 -1.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 -2.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 4 19 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 31 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 32 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 15 44 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 21 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 22 55 1 0 0 0 0
+ 23 58 1 0 0 0 0
+ 23 59 1 0 0 0 0
+ 23 60 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 24 61 1 0 0 0 0
+ 25 62 1 0 0 0 0
+ 25 63 1 0 0 0 0
+ 25 64 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 28 65 1 0 0 0 0
+ 28 66 1 0 0 0 0
+ 28 67 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+M END
+> <cdk:Title>
+91747604
+
+> <PUBCHEM_COMPOUND_CID>
+91747604
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+657
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGEAAHIACCIYGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-isopropyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-methyl-2-[1-[(Z)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(Z)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(Z)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-isopropyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H41NO5Si/c1-9-17(4)21(25)28-18(5)23(16(2)3,29-30(6,7)8)22(26)27-15-19-12-14-24-13-10-11-20(19)24/h9,16,18-20H,10-15H2,1-8H3/b17-9-/t18?,19-,20-,23+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HMRJKPOSMZQFJQ-WMHWMQIDSA-N
+
+> <PUBCHEM_EXACT_MASS>
+439.2754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H41NO5Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.66084
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1CCN2C1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OC(C)[C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.2754
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 22 3
+16 3 5
+8 31 6
+9 15 6
+
+$$$$ +91747607
+ CDK 0423161651
+
+ 71 72 0 0 0 0 0 0 0 0999 V2000
+ 6.7052 -2.0557 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2545 0.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1752 -1.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6146 -0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4927 3.3974 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4927 2.3974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.5417 2.0884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4389 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9539 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5417 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4389 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0226 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2326 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9673 -0.2295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.9455 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7594 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.4374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8084 1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5026 1.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3201 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2351 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8571 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5532 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4938 1.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9801 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1879 1.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9763 1.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4931 3.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4931 2.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7938 4.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0047 4.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9763 4.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1879 4.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4834 2.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4834 3.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2543 0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8466 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3491 0.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3827 -0.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0000 1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2187 1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6168 0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9174 0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9633 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0877 1.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7808 0.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8593 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5286 -2.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3313 -2.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1857 -3.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8818 -2.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0790 -1.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2247 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7093 -3.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5636 -3.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7609 -2.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -3.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -2.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -3.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -4.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 16 3 1 1 0 0 0
+ 4 19 1 0 0 0 0
+ 4 26 1 0 0 0 0
+ 5 17 2 0 0 0 0
+ 6 26 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 31 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 6 0 0 0
+ 9 32 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 10 33 1 0 0 0 0
+ 10 34 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 11 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+ 14 41 1 0 0 0 0
+ 14 42 1 0 0 0 0
+ 15 43 1 0 0 0 0
+ 15 44 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 20 48 1 0 0 0 0
+ 20 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+ 21 52 1 0 0 0 0
+ 22 53 1 0 0 0 0
+ 22 54 1 0 0 0 0
+ 22 55 1 0 0 0 0
+ 23 62 1 0 0 0 0
+ 23 63 1 0 0 0 0
+ 23 64 1 0 0 0 0
+ 24 56 1 0 0 0 0
+ 24 57 1 0 0 0 0
+ 24 58 1 0 0 0 0
+ 25 59 1 0 0 0 0
+ 25 60 1 0 0 0 0
+ 25 61 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 29 2 0 0 0 0
+ 28 65 1 0 0 0 0
+ 28 66 1 0 0 0 0
+ 28 67 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 68 1 0 0 0 0
+ 30 69 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+M END
+> <cdk:Title>
+91747607
+
+> <PUBCHEM_COMPOUND_CID>
+91747607
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+657
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+11
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGEAAHIACCIYGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-3-methyl-2-[1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C23H41NO5Si/c1-9-17(4)21(25)28-18(5)23(16(2)3,29-30(6,7)8)22(26)27-15-19-12-14-24-13-10-11-20(19)24/h9,16,18-20H,10-15H2,1-8H3/b17-9+/t18?,19-,20-,23+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HMRJKPOSMZQFJQ-XMNMIKQQSA-N
+
+> <PUBCHEM_EXACT_MASS>
+439.2754
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C23H41NO5Si
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+439.66084
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1CCN2C1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC(C)[C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O[Si](C)(C)C
+
+> <PUBCHEM_CACTVS_TPSA>
+65.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+439.2754
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+19 22 3
+16 3 5
+8 31 6
+9 15 6
+
+$$$$ +91749893
+ CDK 0423161651
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 4.2026 -0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 -1.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4408 2.1990 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4408 1.1990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4898 0.8899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3871 0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9020 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3871 2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9707 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 -1.4280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 2.2463 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4420 0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8774 0.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4413 2.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4413 1.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7420 3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9529 2.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 2.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 3.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 2.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 -0.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7947 -0.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -1.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -1.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 13 2 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 34 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 16 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 17 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+M END
+> <cdk:Title>
+91749893
+
+> <PUBCHEM_COMPOUND_CID>
+91749893
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+244
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEAIAgAAGAAAGAACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxypropanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxypropanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxypropanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-oxidanylpropanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxypropionic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C11H19NO3/c1-8(13)11(14)15-7-9-4-6-12-5-2-3-10(9)12/h8-10,13H,2-7H2,1H3/t8?,9-,10-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+IPJNFZDILNKMFH-AGROOBSYSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.8
+
+> <PUBCHEM_EXACT_MASS>
+213.136493
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C11H19NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+213.27346
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+213.136493
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+15
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 3 3
+5 16 6
+6 12 6
+
+$$$$ +91749894
+ CDK 0423161651
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 4.5743 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9344 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8126 2.3649 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.8126 1.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8615 1.0558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.7588 1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7588 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3424 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8136 0.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2491 0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 0.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 2.2797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8130 1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 3.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3246 2.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2962 2.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5077 3.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 1.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8032 2.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -0.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1664 0.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0788 -0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2032 -0.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -1.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -2.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 12 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 17 1 6 0 0 0
+ 5 7 1 0 0 0 0
+ 5 11 1 6 0 0 0
+ 5 18 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 16 37 1 0 0 0 0
+M END
+> <cdk:Title>
+91749894
+
+> <PUBCHEM_COMPOUND_CID>
+91749894
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+298
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEAABAIAoQAGEAAGAACAIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(E)-2-methyl-2-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(E)-2-methylbut-2-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h3,11-12H,4-9H2,1-2H3/b10-3+/t11-,12-/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NWPCVTQQFKZNSF-HQCZBSGJSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.3
+
+> <PUBCHEM_EXACT_MASS>
+223.157229
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO2
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+223.31134
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1CCN2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+29.5
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+223.157229
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+4 17 6
+5 11 6
+
+$$$$ +91749895
+ CDK 0423161651
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 4.4569 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8170 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7441 1.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.6413 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1563 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4351 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1479 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.1444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9618 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3776 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6345 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6962 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 1.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9962 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2071 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6858 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6858 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4567 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0490 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 -0.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9673 -2.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0448 -2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7634 -3.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 13 2 0 0 0 0
+ 14 3 1 1 0 0 0
+ 3 36 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+91749895
+
+> <PUBCHEM_COMPOUND_CID>
+91749895
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+318
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgCIACDSCAIAAAAgAAAIAAFIAAgBBAIAgAAGAAAGQACDEAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methyl-but-3-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-methyl-3-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methyl-2-oxidanyl-but-3-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-methyl-but-3-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h3,10-11,16H,1,4-9H2,2H3/t10-,11-,13+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+JNRQYFRCQACATM-GMXVVIOVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C=C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C[C@@](C=C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 3 5
+5 18 6
+6 12 6
+
+$$$$ +91749896
+ CDK 0423161651
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 4.4569 0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8170 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.6951 1.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.7441 1.1736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.6413 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1563 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7441 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6413 2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2250 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4351 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1479 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1697 -1.1444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.3776 -2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9618 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6345 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6962 0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1317 1.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6955 1.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9962 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2071 3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1787 3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3903 3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6858 1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6858 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4567 -0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0490 0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7062 -2.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9525 -1.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 -0.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 0.4403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 -0.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2196 -2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1738 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0494 -3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 40 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 8 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 11 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+M END
+> <cdk:Title>
+91749896
+
+> <PUBCHEM_COMPOUND_CID>
+91749896
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+294
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+5
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABIAgAAGQAAGAACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H23NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h10-11,16H,3-9H2,1-2H3/t10-,11-,13?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+CRCCVTJWODFWJV-WAQLSPKVSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.6
+
+> <PUBCHEM_EXACT_MASS>
+241.167794
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H23NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+241.32662
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+241.167794
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+14 2 3
+5 18 6
+6 12 6
+
+$$$$ +91749897
+ CDK 0423161651
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 6.8396 0.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7604 -1.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1998 -1.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -1.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6180 -1.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0779 2.9219 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.0779 1.9219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.1268 1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.0241 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5390 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1268 3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0241 3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6077 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8178 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5306 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5525 -0.7051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.9130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.3446 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 -3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0790 1.0719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5652 1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7730 1.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5615 1.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0783 2.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0783 2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3790 3.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5899 3.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5615 3.5358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7730 3.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0686 2.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0686 2.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8394 0.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4318 0.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9892 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9510 0.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2157 0.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7381 0.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3660 0.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4903 0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4444 -0.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2996 -2.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5921 -3.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 -2.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 -3.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 44 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 23 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 24 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 25 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+M END
+> <cdk:Title>
+91749897
+
+> <PUBCHEM_COMPOUND_CID>
+91749897
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+427
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-propanoyloxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-(1-oxopropoxy)butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-propanoyloxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2-oxidanyl-3-propanoyloxy-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-propionyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C16H27NO5/c1-4-14(18)22-11(2)16(3,20)15(19)21-10-12-7-9-17-8-5-6-13(12)17/h11-13,20H,4-10H2,1-3H3/t11?,12-,13-,16?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+RVTARTUVJMTYMU-BTJONVMOSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.5
+
+> <PUBCHEM_EXACT_MASS>
+313.188923
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C16H27NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+313.38928
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+313.188923
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 19 3
+16 2 3
+7 23 6
+8 14 6
+
+$$$$ +91749898
+ CDK 0423161651
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
+ 7.1487 0.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0694 -1.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5088 -0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -0.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3869 3.3974 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.3869 2.3974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.4358 2.0884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.3331 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8480 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4358 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3331 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9167 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1268 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8396 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8615 -0.2295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.8834 -0.4374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.6536 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2142 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2872 -2.5475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 3.5962 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3090 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3880 1.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8742 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0821 1.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8705 1.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3873 3.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3873 2.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6880 4.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8989 4.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8705 4.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0821 4.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3776 2.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3776 3.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1484 0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7408 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2769 -0.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2600 0.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5247 1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0471 0.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6750 0.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7994 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7535 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6087 -1.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 -2.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2874 -2.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6950 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4956 -3.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 -3.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4170 -2.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -3.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 -4.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 -3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 46 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 5 21 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 47 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+M END
+> <cdk:Title>
+91749898
+
+> <PUBCHEM_COMPOUND_CID>
+91749898
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+468
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H31NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h12-15,22H,5-11H2,1-4H3/t12?,13?,14-,15-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NXDDOHQAJXTHDT-QYWBRQQASA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.4
+
+> <PUBCHEM_EXACT_MASS>
+341.220223
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H31NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+341.44244
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CCC(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CCC(C)C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+341.220223
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 19 3
+16 2 3
+20 23 3
+7 25 6
+8 14 6
+
+$$$$ +91749899
+ CDK 0423161651
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 7.2545 0.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1752 -1.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6146 -0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6802 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 -0.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4927 3.3974 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 9.4927 2.3974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.5417 2.0884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 10.4389 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9539 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5417 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4389 3.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0226 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2326 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9455 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9673 -0.2295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 4.9892 -0.4374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.7594 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3201 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7020 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3930 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0621 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4149 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4938 1.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9801 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1879 1.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9763 1.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4931 3.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4931 2.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7938 4.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0047 4.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9763 4.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1879 4.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4834 2.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4834 3.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2543 0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8466 1.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3827 -0.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3659 0.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6305 1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1530 0.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7808 0.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9052 0.7664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8593 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7145 -1.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 -3.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4770 -3.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5229 -2.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 -3.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -4.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6955 -3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 46 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 25 1 6 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 6 0 0 0
+ 8 26 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 11 32 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 22 49 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 24 51 1 0 0 0 0
+ 24 52 1 0 0 0 0
+ 24 53 1 0 0 0 0
+M END
+> <cdk:Title>
+91749899
+
+> <PUBCHEM_COMPOUND_CID>
+91749899
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+518
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+8
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGUAAHIACDIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H29NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h5,13-15,22H,6-11H2,1-4H3/b12-5+/t13?,14-,15-,18?/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QWLVLKBPONBFQZ-DVHQFKCLSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+2.2
+
+> <PUBCHEM_EXACT_MASS>
+339.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+339.42656
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+339.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+17 19 3
+16 2 3
+7 25 6
+8 14 6
+
+$$$$ +101324794
+ CDK 0423161651
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 5.7062 -0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0611 1.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0663 0.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8229 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4701 3.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9444 -3.1895 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 7.9444 -2.1895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.9934 -1.8805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 8.8907 -1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4056 -2.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9934 -3.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8907 -3.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4743 -2.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6844 -0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3972 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1100 1.3885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4190 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1590 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9511 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8010 2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6942 -0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5138 3.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9455 -1.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4318 -1.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4280 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6396 -1.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9448 -2.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9448 -3.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4564 -3.8085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2456 -4.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6396 -4.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4280 -3.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9351 -3.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9351 -2.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2983 -0.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7060 -0.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8051 0.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3974 -0.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0727 1.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5394 1.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4903 0.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2793 -1.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1550 -0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8084 0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4103 -0.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1916 -0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1091 -0.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1900 2.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1035 3.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3222 4.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9242 3.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 16 2 1 1 0 0 0
+ 2 49 1 0 0 0 0
+ 3 15 2 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 23 1 0 0 0 0
+ 5 20 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 24 1 1 0 0 0
+ 8 10 1 0 0 0 0
+ 8 14 1 1 0 0 0
+ 8 25 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+ 14 37 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 48 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+ 23 52 1 0 0 0 0
+M END
+> <cdk:Title>
+101324794
+
+> <PUBCHEM_COMPOUND_CID>
+101324794
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+439
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+6
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+9
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAH7yBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] O1-methyl (2R)-2-hydroxy-2-isobutyl-butanedioate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(2R)-2-hydroxy-2-(2-methylpropyl)butanedioic acid O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] ester O1-methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+4-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 1-O-methyl (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] O1-methyl (2R)-2-(2-methylpropyl)-2-oxidanyl-butanedioate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(2R)-2-hydroxy-2-isobutyl-succinic acid O1-methyl ester O4-[[(1R,8S)-pyrrolizidin-1-yl]methyl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C17H29NO5/c1-12(2)9-17(21,16(20)22-3)10-15(19)23-11-13-6-8-18-7-4-5-14(13)18/h12-14,21H,4-11H2,1-3H3/t13-,14-,17+/m0/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NKZJCHCKRDGVKG-GRDNDAEWSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.8
+
+> <PUBCHEM_EXACT_MASS>
+327.204573
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C17H29NO5
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+327.41586
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(C)CC(CC(=O)OCC1CCN2C1CCC2)(C(=O)OC)O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(C)C[C@@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(=O)OC)O
+
+> <PUBCHEM_CACTVS_TPSA>
+76.1
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+327.204573
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16 2 5
+7 24 5
+8 14 5
+
+$$$$ +101360427
+ CDK 0423161651
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 3.2872 1.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6473 2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5254 -0.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5743 -0.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4716 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4716 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9865 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0552 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2653 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9782 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5265 0.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 0.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 0.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -0.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -1.3659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2206 -2.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0090 -2.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -1.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5161 -0.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8793 0.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2870 1.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 2.7824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3936 2.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8711 1.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 11 2 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 15 1 1 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 16 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <cdk:Title>
+101360427
+
+> <PUBCHEM_COMPOUND_CID>
+101360427
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+264
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+3
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+0
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+3
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADccByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAAGQGAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGBgCAAAG+yACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+acetic acid [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,8S)-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl ethanoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+acetic acid [(1S,8S)-3-ketopyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C10H15NO3/c1-7(12)14-6-8-5-10(13)11-4-2-3-9(8)11/h8-9H,2-6H2,1H3/t8-,9+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+ULUUUDJRAUOUSP-BDAKNGLRSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+197.105193
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C10H15NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+197.231
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC(=O)OCC1CC(=O)N2C1CCC2
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2
+
+> <PUBCHEM_CACTVS_TPSA>
+46.6
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+197.105193
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+5 15 5
+6 12 6
+
+$$$$ +118701599
+ CDK 0423161651
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 3.9020 -2.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2026 -0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5628 1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4408 -2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
+ 6.4408 -1.5061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
+ 5.4898 -1.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.9020 -2.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.3871 -1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4898 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3871 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9707 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1808 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8936 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9155 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2463 0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4417 -0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8774 -1.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6205 -2.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 -0.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 -0.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9529 -3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7420 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1360 -3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9245 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 -2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4316 -1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7947 -0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5920 -2.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 0.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -0.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7071 -0.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7363 2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6904 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8148 3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7 1 1 6 0 0 0
+ 1 31 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 12 1 6 0 0 0
+ 6 19 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 2 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <cdk:Title>
+118701599
+
+> <PUBCHEM_COMPOUND_CID>
+118701599
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAGUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,2R)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1S,2R)-2-hydroxypyrrolizidin-1-yl]methyl ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11?,12+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+LVZCTOQMFLAKLI-UUQIVIDISA-N
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OCC1C2CCCN2CC1O
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)OC[C@H]1[C@H](CN2C1CCC2)O
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7 1 6
+5 8 3
+6 12 6
+
+$$$$ |