From ba5372ce84bd89a937478d32eb067995214f1331 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Sun, 7 Oct 2018 19:51:47 +0200 Subject: Rakefile fix, directories added/fixed --- Rakefile | 2 +- data/PA.id | 1 + data/PA.sdf | 127123 +++++++++++++++++++++++++++++++++ data/efsa.id | 1 + data/hansen.id | 1 + data/kazius.id | 1 + models/mutagenicity-merged.id | 1 + predictions/PA_mutagenicity.id | 0 scripts/export-sdf.rb | 6 - scripts/hansen2csv.rb | 12 - scripts/kazius2csv.rb | 42 - scripts/merge-mutagenicity.rb | 30 - scripts/repeated_crossvalidation.rb | 10 - 13 files changed, 127129 insertions(+), 101 deletions(-) create mode 100644 data/PA.id create mode 100644 data/PA.sdf create mode 100644 data/efsa.id create mode 100644 data/hansen.id create mode 100644 data/kazius.id create mode 100644 models/mutagenicity-merged.id create mode 100644 predictions/PA_mutagenicity.id delete mode 100755 scripts/export-sdf.rb delete mode 100755 scripts/hansen2csv.rb delete mode 100755 scripts/kazius2csv.rb delete mode 100755 scripts/merge-mutagenicity.rb delete mode 100755 scripts/repeated_crossvalidation.rb diff --git a/Rakefile b/Rakefile index 5d63b4f..42ab363 100644 --- a/Rakefile +++ b/Rakefile @@ -157,7 +157,7 @@ end def predict t File.open(t.name,"w+") do |f| - model = Model.find t.prerequisites[0] + model = Model::LazarClassification.find t.prerequisites[0] dataset = Dataset.find t.prerequisites[1] prediction = model.predict dataset f.puts prediction.id diff --git a/data/PA.id b/data/PA.id new file mode 100644 index 0000000..ac5245a --- /dev/null +++ b/data/PA.id @@ -0,0 +1 @@ +5bba45aaca62690b2d24567c diff --git a/data/PA.sdf b/data/PA.sdf new file mode 100644 index 0000000..0fdbf3c --- /dev/null +++ b/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 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+(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 + +> +[(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 + +> +[(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 + +> +(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 + +> +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 + +> +QHOZSLCIKHUPSU-WGVRVLLMSA-N + +> +0.5 + +> +411.225702 + +> +C21H33NO7 + +> +411.48922 + +> +CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O + +> 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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 +> +10996028 + +> +10996028 + +> +1 + +> +1110 + +> +7 + +> +0 + +> +18 + +> +AAADcfB+OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +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 + +> +(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 + +> +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 + +> +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 + +> +(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 + +> +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 + +> +PFMJVDOVYYEGNC-AMYMUGMBSA-N + +> +681.427618 + +> +C35H67NO6Si3 + +> +682.16608 + +> +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 + +> +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 + +> +74.3 + +> +681.427618 + +> +0 + +> +45 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +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 +> +11008580 + +> +11008580 + +> +1 + +> +262 + +> +4 + +> +1 + +> +2 + +> +AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFBoAoQAEUAAGwACYIYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate + +> +(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester + +> +methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate + +> +methyl (7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate + +> +(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester + +> +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 + +> +HNTFUECJXOPKTH-HTQZYQBOSA-N + +> +-0.4 + +> +183.089543 + +> +C9H13NO3 + +> +183.20442 + +> +COC(=O)C1=CCN2C1C(CC2)O + +> +COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O + +> +49.8 + +> +183.089543 + +> +0 + +> +13 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +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 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+AAADceByMAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAACEAADDzhoAZCAAMAAgGAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYAAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol + +> +(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol + +> +(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol + +> +(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol + +> +(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol + +> +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 + +> +JQANTWTZZUCARH-CHWSQXEVSA-N + +> +269.181106 + +> +C14H27NO2Si + +> +269.45518 + +> +CC(C)(C)[Si](C)(C)OCC1=CCN2C1C(CC2)O + +> +CC(C)(C)[Si](C)(C)OCC1=CCN2[C@H]1[C@@H](CC2)O + +> +32.7 + +> +269.181106 + +> +0 + +> +18 + +> +2 + +> +0 + +> +0 + +> +0 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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 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acid [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester + +> +[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-3-methylbutanoate + +> +[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-butanoate + +> +(2R)-2-hydroxy-3-methyl-butyric acid [(1R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester + +> +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 + +> +YVFZQQHFBKSOTJ-IGBJHFKCSA-N + +> +0 + +> +255.147058 + +> +C13H21NO4 + +> +255.31014 + +> +CC(C)C(C(=O)OC1CCN2C1C(=CC2)CO)O + +> +CC(C)[C@H](C(=O)O[C@@H]1CCN2C1C(=CC2)CO)O + +> +70 + +> +255.147058 + +> +0 + +> +18 + +> +2 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +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 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(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate + +> +(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 + +> +[(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 + +> +[(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 + +> +(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 + +> +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 + +> +UKPSUWZPUAENNH-IOOTXOJLSA-N + +> +0.3 + +> +397.210052 + +> +C20H31NO7 + +> +397.46264 + +> 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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 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(E)-2-methylbut-2-enoate + +> +(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 + +> +[(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate + +> +[(1S,8R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate + +> +(E)-2-methylbut-2-enoic acid [(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester + +> +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 + +> +RXOCMPDBRBLXGB-OFLNPPCMSA-N + +> +0.2 + +> +339.168188 + +> +C17H25NO6 + +> +339.3835 + +> +CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O + +> +C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O + +> +96.3 + +> +339.168188 + +> +0 + +> +24 + +> +2 + +> +2 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +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 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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 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2,3-dihydroxy-3-methylbutanoate + +> +[(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 + +> +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 + +> +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 + +> +OSBDGPXHJXTOQT-FCLIWKQRSA-N + +> +0.4 + +> +353.183838 + +> +C18H27NO6 + +> +353.41008 + +> +CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O + +> +C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O + +> +96.3 + +> +353.183838 + +> +0 + +> +25 + +> +1 + +> +2 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +9 1 618 4 38 12 3 + +$$$$ +91749687 + CDK 0422161907 + + 61 63 0 0 0 0 0 0 0 0999 V2000 + 4.5787 1.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1188 1.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9792 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 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+[(2S,3R)-4-methyl-3-oxidanyl-3-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]pentan-2-yl] benzoate + +> +benzoic acid [(1S,2R)-2-hydroxy-2-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-1,3-dimethyl-butyl] ester + +> +InChI=1S/C22H29NO6/c1-14(2)22(27,15(3)29-20(25)16-7-5-4-6-8-16)21(26)28-13-17-9-11-23-12-10-18(24)19(17)23/h4-9,14-15,18-19,24,27H,10-13H2,1-3H3/t15-,18+,19+,22+/m0/s1 + +> +QRFQYTMJHJMQOP-DJZBOODTSA-N + +> +1.8 + +> +403.199488 + +> +C22H29NO6 + +> +403.46876 + +> +CC(C)C(C(C)OC(=O)C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O + +> +C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C3=CC=CC=C3 + +> +96.3 + +> +403.199488 + +> +0 + +> +29 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +9 1 524 25 824 26 825 27 826 28 827 29 828 29 816 3 618 4 58 30 6 + +$$$$ +91751313 + CDK 0422161907 + + 62 64 0 0 0 0 0 0 0 0999 V2000 + 12.6512 0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1560 0.7487 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O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate + +> +(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester + +> +6-O-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate + +> +O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate + +> +(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester + +> +InChI=1S/C35H67NO6Si3/c1-24(26(3)35(11,42-45(17,18)34(8,9)10)32(38)40-27(4)43(12,13)14)25(2)31(37)41-29-20-22-36-21-19-28(30(29)36)23-39-44(15,16)33(5,6)7/h19,24,26-27,29-30H,2,20-23H2,1,3-18H3/t24?,26-,27?,29-,30-,35-/m1/s1 + +> +HCKBYDJQPQLSJK-AQZGXTJLSA-N + +> +681.427618 + +> +C35H67NO6Si3 + +> +682.16608 + +> +CC(C(C)C(C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C + +> +C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C + +> +74.3 + +> +681.427618 + +> +0 + +> +45 + +> +4 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +11 46 620 27 622 36 312 4 540 42 319 5 5 + +$$$$ +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 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+> +14 + +> +AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAACEAADXzhoAZCCAMABgGIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACaMIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +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 + +> +(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 + +> +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 + +> +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 + +> +(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 + +> +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 + +> +FCQBPUSBTMVUJU-AFCXMLRJSA-N + +> +567.341141 + +> +C29H53NO6Si2 + +> +567.90522 + +> +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 + +> +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 + +> +85.3 + +> +567.341141 + +> +0 + +> +38 + +> +4 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +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 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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 + 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+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxybutanoate + +> +[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-bis(oxidanyl)butanoate + +> +(2S,3S)-2-ethyl-2,3-dihydroxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester + +> +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 + +> +SFDWOSPMFCRWKT-RSXIPKFTSA-N + +> +-0.9 + +> +285.157623 + +> +C14H23NO5 + +> +285.33612 + +> +CCC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O + +> +CC[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O + +> +90.2 + +> +285.157623 + +> +0 + +> +20 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +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 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+[(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 + +> +(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 + +> +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 + +> +MTHHNSCIBYQVSB-HCZJXQIGSA-N + +> +0.8 + +> +397.210052 + +> +C20H31NO7 + +> +397.46264 + +> +CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-] + +> +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-] + +> +111 + +> +397.210052 + +> +0 + +> +28 + +> +4 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +10 1 58 2 318 4 521 7 69 29 6 + +$$$$ +101360987 + CDK 0422161907 + + 47 48 0 0 0 0 0 0 0 0999 V2000 + 4.9814 0.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2414 -3.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4768 0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6453 1.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3341 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4070 2.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2414 -2.0838 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 6.2414 -1.0838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2904 -0.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2904 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7026 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1877 -2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1877 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7713 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4983 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6942 1.3352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.0032 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7431 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3852 2.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0000 1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5352 0.0480 0.0000 C 0 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(2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate + +> +(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester + +> +InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)18)14(19)22-12-5-7-16(21)6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1 + +> +UHODSRWJVIQCLF-FVZLBROTSA-N + +> +-1 + +> +315.168188 + +> +C15H25NO6 + +> +315.3621 + +> +CC(C)C(C(C)O)(C(=O)OC1CC[N+]2(C1C(=CC2)CO)[O-])O + +> +C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O)O + +> +105 + +> +315.168188 + +> +0 + +> +22 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +15255 + +> +9 1 57 2 316 4 519 6 58 23 6 + +$$$$ +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 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2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate + +> +2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester + +> +[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate + +> +[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate + +> +2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester + +> +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 + +> +JBFPDABFNHGRIT-LBEFWTEXSA-N + +> +-0.1 + +> +313.188923 + +> +C16H27NO5 + +> +313.38928 + +> +CCC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O + +> +CCC(C)C(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O + +> +90.2 + +> +313.188923 + +> +0 + +> +22 + +> +2 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + 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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 +> +101605596 + +> +101605596 + +> +1 + +> +752 + +> +10 + +> +3 + +> +13 + +> +AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +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 + +> +(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 + +> +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 + +> +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 + +> +(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 + +> 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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 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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 + 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(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate + +> +(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 + +> +[(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 + +> +[(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 + +> +(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 + +> +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 + +> +MLQOGSMNSYRZHD-QYMFQLSCSA-N + +> +1 + +> +397.210052 + +> +C20H31NO7 + +> +397.46264 + +> 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+[(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 + +> +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 + +> +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 + +> +VSDQPXFTDJVJID-BCPVGGSJSA-N + +> +0.7 + +> +423.189317 + +> +C21H29NO8 + +> +423.45686 + +> +CC1CC(=CCOC(=O)C)C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C + +> +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 + +> +119 + +> +423.189317 + +> +0 + +> +30 + +> +3 + +> +0 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +11 1 6 +10 14 5 +13 34 6 + +$$$$ +22310115 + CDK 0331162006 + + 62 63 0 0 0 0 0 0 0 0999 V2000 + 3.2425 -2.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8827 -0.1973 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[(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester + +> +InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16?,20+,21+/m1/s1 + +> +MPJBVZKNLCGQHF-GYMSSJSISA-N + +> +0.8 + +> +441.199882 + +> +C21H31NO9 + +> +441.47214 + +> +CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O + +> +C[C@@H]1C[C@@](C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)O)O + +> +140 + +> +441.199882 + +> +0 + +> +31 + +> +3 + +> +2 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +14 1 5 +11 16 6 +13 2 6 +20 24 3 +15 5 3 + +$$$$ +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 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+[(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 + +> +[(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 + +> +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 + +> +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 + +> +VGRSISYREBBIAL-XAHVSKGQSA-N + +> +1.5 + +> +459.165995 + +> +C21H30ClNO8 + +> +459.9178 + +> +CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)Cl)O + +> +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 + +> +119 + +> +459.165995 + +> +0 + +> +31 + +> +5 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 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+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(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 + +> +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 + +> +[(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 + +> +[(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 + +> +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 + +> 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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 + 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+[(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 + +> +[(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 + +> +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 + +> +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 + +> +LIEIOJNANXUNDT-OVQQOYMOSA-N + +> +2 + +> +405.178752 + +> +C21H27NO7 + +> +405.44158 + +> +CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C + +> +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 + +> +99.2 + +> +405.178752 + +> +0 + +> +29 + +> +2 + +> +1 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 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+> +0 + +> +2 + +> +AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(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 + +> +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 + +> +[(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 + +> +[(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 + +> +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 + +> 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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 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acetate + +> +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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +RNNVXCSFOWGBQP-MWTIQZJTSA-N + +> +1.2 + +> +423.189317 + +> +C21H29NO8 + +> +423.45686 + +> +CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C + +> 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ethanoate + +> +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 + +> +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 + +> +ZOIAVVNLMDKOIV-BPYQQJMWSA-N + +> +2 + +> +407.194402 + +> +C21H29NO7 + +> +407.45746 + +> +CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C + +> +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 + +> +99.2 + +> +407.194402 + +> +0 + +> +29 + +> +3 + +> +0 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 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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 + 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+[(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 + +> +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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +OEMNKYLEGMAVOW-WIOQBUNOSA-N + +> +2 + +> +407.194402 + +> +C21H29NO7 + +> +407.45746 + +> +CCC1=CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C + +> +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 + +> +99.2 + +> +407.194402 + +> +0 + +> +29 + +> +3 + +> +0 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 +> +6440920 + +> +6440920 + +> +1 + +> +754 + +> +8 + +> +0 + +> +2 + +> +AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(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 + +> +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 + +> +[(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 + +> +[(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 + +> 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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 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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 +> +6440921 + +> +6440921 + +> +1 + +> +792 + +> +9 + +> +0 + +> +2 + +> +AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(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 + +> +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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +RNNVXCSFOWGBQP-LJUHYIOWSA-N + +> +1.2 + +> +423.189317 + +> +C21H29NO8 + +> +423.45686 + +> +CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C + +> +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 + +> +112 + +> +423.189317 + +> +0 + +> +30 + +> +4 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 +> +6441405 + +> +6441405 + +> +1 + +> +779 + +> +10 + +> +2 + +> +3 + +> 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[(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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +AXKQLQXZIOIGKA-QJLOSVKLSA-N + +> +1.5 + +> +465.199882 + +> +C23H31NO9 + +> +465.49354 + +> +CC=C1C(C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C + +> 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[(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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +MPJBVZKNLCGQHF-BEZRETPRSA-N + +> +0.8 + +> +441.199882 + +> +C21H31NO9 + +> +441.47214 + +> +CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O + +> 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+[(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 + +> +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 + +> +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 + +> +RNNVXCSFOWGBQP-QJQPTZTOSA-N + +> +1.2 + +> +423.189317 + +> +C21H29NO8 + +> +423.45686 + +> +CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C + +> +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 + +> +112 + +> +423.189317 + +> +0 + +> +30 + +> +5 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 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[(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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +MPJBVZKNLCGQHF-KRCXDFLOSA-N + +> +0.8 + +> +441.199882 + +> +C21H31NO9 + +> +441.47214 + +> +CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O + +> 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[(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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +BQKWXYCVRJKXIH-CCYMPKBISA-N + +> +423.189317 + +> +C21H29NO8 + +> +423.45686 + +> +CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C(C)O + +> +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 + +> +119 + +> 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[(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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +AXKQLQXZIOIGKA-NKRHQRIGSA-N + +> +465.199882 + +> +C23H31NO9 + +> +465.49354 + +> +CC=C1C(C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C + +> 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[(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester + +> +[(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 + +> +[(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 + +> +(E)-2-methylbut-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester + +> +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 + +> +XNVWZRLIZINRQU-JYXMWWJLSA-N + +> +3.1 + +> +321.194008 + +> +C18H27NO4 + +> +321.41128 + +> +CC=C(C)C(=O)OCC1CCN2C1C(CC2)OC(=O)C(=CC)C + +> +C/C=C(\C)/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C + +> +55.8 + +> +321.194008 + +> +0 + +> +23 + +> +2 + +> +1 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +8 1 6 +6 24 3 +7 13 6 + +$$$$ +6428020 + CDK 0403162237 + + 38 39 0 0 0 0 0 0 0 0999 V2000 + 4.6802 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1756 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0329 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9402 2.1345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 5.9402 1.1345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 + 6.8865 0.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.9892 0.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.4701 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8865 2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9892 2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4014 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1971 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7020 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3930 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0621 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4149 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1058 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9414 0.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4990 0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3768 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester + +> +[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate + +> +[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate + +> +(E)-2-methylbut-2-enoic acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester + +> +InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1 + +> +JVBOUYIVPAHNGB-JUUAVEPRSA-N + +> +1.3 + +> +239.152144 + +> +C13H21NO3 + +> +239.31074 + +> +CC=C(C)C(=O)OC1CCN2C1C(CC2)CO + +> +C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO + +> +49.8 + +> +239.152144 + +> +0 + +> +17 + +> +2 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +7 1 6 +5 18 3 +6 12 6 + +$$$$ +6428026 + CDK 0403162237 + + 38 39 0 0 0 0 0 0 0 0999 V2000 + 4.9344 -0.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4299 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2872 0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1945 1.9538 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 6.1945 0.9538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 + 7.1407 0.6491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.2435 0.6448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7244 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1407 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2435 2.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6557 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4514 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9563 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6473 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3164 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6691 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1956 0.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7532 0.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6311 0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1852 1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1852 1.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6781 2.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 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+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate + +> +(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester + +> +InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12?/m1/s1 + +> +JVBOUYIVPAHNGB-UKOLHGAESA-N + +> +1.3 + +> +239.152144 + +> +C13H21NO3 + +> +239.31074 + +> +CC=C(C)C(=O)OC1CCN2C1C(CC2)CO + +> +C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO + +> +49.8 + +> +239.152144 + +> +0 + +> +17 + +> +2 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +7 1 6 +5 18 3 +6 12 6 + +$$$$ +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 +> +6428030 + +> +6428030 + +> +1 + +> +540 + +> +6 + +> +1 + +> +8 + +> +AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(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 + +> +(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 + +> +[(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 + +> +[(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 + +> +(Z)-2-methylolbut-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester + +> +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 + +> +YMUQRQKYYOWGPN-VVWDSEOUSA-N + +> +1.8 + +> +337.188923 + +> +C18H27NO5 + +> +337.41068 + +> +CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO + +> +C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO + +> +76.1 + +> +337.188923 + +> +0 + +> +24 + +> +2 + +> +1 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 +> +6429060 + +> +6429060 + +> +1 + +> +477 + +> +7 + +> +2 + +> +8 + +> +AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFAYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate + +> +(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 + +> +[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate + +> +[(1R,7S)-7-[2,3-bis(oxidanyl)propanoyloxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate + +> +(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-(glyceroyloxymethyl)pyrrolizidin-1-yl] ester + +> +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 + +> +UCZOPSUTRUWZNY-KLPBAQPCSA-N + +> +0.6 + +> +327.168188 + +> +C16H25NO6 + +> +327.3728 + +> 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+[(1R,7S)-7-(2-oxidanylprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate + +> +(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-[(2-hydroxyacryloyl)oxymethyl]pyrrolizidin-1-yl] ester + +> +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 + +> +LFJWMCVWUAPRBO-ILTOCZTMSA-N + +> +2.3 + +> +309.157623 + +> +C16H23NO5 + +> +309.35752 + +> +CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=C)O + +> +C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O + +> +76.1 + +> +309.157623 + +> +0 + +> +22 + +> +2 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +2 + +> +1 +5 +255 + +> +9 1 6 +7 23 3 +8 14 6 + +$$$$ +6429062 + CDK 0403162237 + + 48 49 0 0 0 0 0 0 0 0999 V2000 + 4.6802 0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1756 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0329 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8184 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1326 -0.3463 0.0000 O 0 0 0 0 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+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate + +> +[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate + +> +(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester + +> +InChI=1S/C26H49NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12,18,20-23H,13-17H2,1-11H3/b19-12+/t20-,21+,22-,23+,26-/m0/s1 + +> +PKEAGNHRNFCIQF-BASYZMCOSA-N + +> +527.309841 + +> +C26H49NO6Si2 + +> +527.84136 + +> +CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C + +> +C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C + +> +74.3 + +> +527.309841 + +> +0 + +> +35 + +> +5 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +10 36 5 +11 17 6 +12 3 5 +18 5 5 +22 6 6 + +$$$$ +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 +> +91747938 + +> +91747938 + +> +1 + +> +323 + +> +4 + +> +1 + +> +4 + +> +AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAAIAEACFAIAoQAHUAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate + +> +3-methyl-2-butenoic acid [(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester + +> +[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate + +> +[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate + +> +3-methylbut-2-enoic acid [(1R,7S,8R)-7-methylolpyrrolizidin-1-yl] ester + +> +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 + +> +LFJYQVVBWCZSNX-NQBHXWOUSA-N + +> +1.6 + +> +239.152144 + +> +C13H21NO3 + +> +239.31074 + +> +CC(=CC(=O)OC1CCN2C1C(CC2)CO)C + +> +CC(=CC(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)C + +> +49.8 + +> +239.152144 + +> +0 + +> +17 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 +> +91747943 + +> +91747943 + +> +1 + +> +414 + +> +5 + +> +0 + +> +6 + +> +AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAAIAEACBAIAoQAHEAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(1S,7R,8R)-7-acetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate + +> +3-methyl-2-butenoic acid [(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester + +> +[(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate + +> +[(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate + +> +3-methylbut-2-enoic acid [(1S,7R,8R)-7-acetoxypyrrolizidin-1-yl]methyl ester + +> +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 + +> +RGUSINWNTBFWSK-UMVBOHGHSA-N + +> +2.1 + +> +281.162708 + +> +C15H23NO4 + +> +281.34742 + +> +CC(=CC(=O)OCC1CCN2C1C(CC2)OC(=O)C)C + +> +CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C)C + +> +55.8 + +> +281.162708 + +> +0 + +> +20 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 +> +91749424 + +> +91749424 + +> +1 + +> +341 + +> +4 + +> +1 + +> +5 + +> +AAADceB6MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADTzhmAYwCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDKAlRCHYAAmwAGYiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylacetate + +> +2-phenylacetic acid [(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester + +> +[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylacetate + +> +[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylethanoate + +> +2-phenylacetic acid [(1S,7R)-7-methylolpyrrolizidin-1-yl] ester + +> +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 + +> +SAFDSKJGKYBCKH-ADTLFGHVSA-N + +> +1.7 + +> +275.152144 + +> +C16H21NO3 + +> +275.34284 + +> +C1CN2CCC(C2C1CO)OC(=O)CC3=CC=CC=C3 + +> +C1CN2CC[C@@H](C2[C@@H]1CO)OC(=O)CC3=CC=CC=C3 + +> +49.8 + +> +275.152144 + +> +0 + +> +20 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+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 + +> +ZIZWTEQHLVZFMT-XDSATIRFSA-N + +> +1.6 + +> +391.199488 + +> +C21H29NO6 + +> +391.45806 + +> +CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O)O + +> +C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)O + +> +96.3 + +> +391.199488 + +> +0 + +> +28 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 +> +91749427 + +> +91749427 + +> +1 + +> +662 + +> +8 + +> +1 + +> +11 + +> +AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(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 + +> +(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 + +> +[(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 + +> +[(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 + +> +(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester + +> 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[(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 + +> +[(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 + +> +[(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 + +> +2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester + +> +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 + +> +GCEGBPGJRGEBFU-GWNDFFNXSA-N + +> +2.4 + +> +435.189317 + +> +C22H29NO8 + +> +435.46756 + +> +CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C + +> +C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C + +> +123 + +> +435.189317 + +> +0 + +> +31 + +> +4 + +> +1 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+[(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 + +> +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 + +> +[(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate + +> +[(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 + +> +2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-2,3-diacetoxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester + +> +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 + +> +KIUVAQHBLGEXAX-FWGXLGFNSA-N + +> +3 + +> +477.199882 + +> +C24H31NO9 + +> +477.50424 + +> +CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)OC(=O)C)OC(=O)C + 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[(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester + +> +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 + +> +GOUCUXKGKNFFFZ-WUPNXCOWSA-N + +> +1.4 + +> +357.215138 + +> +C18H31NO6 + +> +357.44184 + +> +CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O + +> +CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)O)O + +> +96.3 + +> +357.215138 + +> +0 + +> +25 + +> +4 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +10 1 6 +17 21 3 +19 5 5 +22 6 6 +8 7 3 +9 15 6 + +$$$$ +91749434 + CDK 0403162237 + + 61 62 0 0 0 0 0 0 0 0999 V2000 + 4.5743 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0698 0.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9270 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7126 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1527 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6481 -1.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2945 -1.4255 0.0000 O 0 0 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(2S,3S)-2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate + +> +(2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester + +> +InChI=1S/C23H39NO7/c1-7-14(3)20(25)30-16(5)23(6,28)22(27)29-13-17-9-11-24-12-10-18(19(17)24)31-21(26)15(4)8-2/h14-19,28H,7-13H2,1-6H3/t14?,15?,16-,17+,18+,19?,23-/m0/s1 + +> +AOEBMANFIFKVRE-LKMOFYLBSA-N + +> +3.4 + +> +441.272653 + +> +C23H39NO7 + +> +441.55826 + +> +CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C(C)CC)O + +> +CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C(C)CC)O + +> +102 + +> +441.272653 + +> +0 + +> +31 + +> +4 + +> +3 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +11 1 6 +10 16 6 +18 22 3 +28 30 3 +20 5 5 +23 6 6 +9 8 3 + +$$$$ +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 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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 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(2S,3S)-2,3-dihydroxy-2-methyl-butanoate + +> +(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester + +> +[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate + +> +[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate + +> +(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester + +> +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 + +> +JUKASHKBUGPLHM-VLMMYKINSA-N + +> +-0.6 + +> +273.157623 + +> +C13H23NO5 + +> +273.32542 + +> +CC(C(C)(C(=O)OC1CCN2C1C(CC2)CO)O)O + +> +C[C@@H]([C@@](C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O)O + +> +90.2 + +> +273.157623 + +> +0 + +> +19 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 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+[(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 + +> +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 + +> +[(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 + +> +[(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 + +> +2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester + +> +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 + +> +XHRLKHKWQGYBDW-QMYHZGJISA-N + +> +1.2 + +> +355.199488 + +> +C18H29NO6 + +> +355.42596 + +> +CC=C(C)C(=O)OC(C)C(C)(C(=O)OC1CCN2C1C(CC2)CO)O + +> +C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O + +> +96.3 + +> +355.199488 + +> +0 + +> +25 + +> +2 + +> +3 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 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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 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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 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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 +> +91749449 + +> +91749449 + +> +1 + +> +585 + +> +8 + +> +3 + +> +8 + +> +AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLNzaCtRqHcUAn4BGbuYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== + +> +[(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 + +> +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 + +> +[(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate + +> +[(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 + +> +2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester + +> +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 + +> +HQNBAGWQDKKAMY-OJSLVTQMSA-N + +> +1.9 + +> +393.178752 + +> +C20H27NO7 + +> +393.43088 + +> +CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)O)O + +> +C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)O + +> +117 + +> +393.178752 + +> +0 + +> +28 + +> +4 + +> +1 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +1 +5 +255 + +> +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 +> +91749454 + +> +91749454 + +> +1 + +> +282 + +> +4 + +> +1 + +> +5 + +> +AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEBIAgAAHQAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate + +> +2-methylbutanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester + +> +[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate + +> +[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate + +> +2-methylbutyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester + +> +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 + +> +BLJYOJVMGNFNQW-BFUDSRACSA-N + +> +1.5 + +> +241.167794 + +> +C13H23NO3 + +> +241.32662 + +> +CCC(C)C(=O)OC1CCN2C1C(CC2)CO + +> +CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO + +> +49.8 + +> +241.167794 + +> +0 + +> +17 + +> +2 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 +> +91749889 + +> +91749889 + +> +1 + +> +759 + +> +8 + +> +1 + +> +11 + +> +AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(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 + +> +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 + +> +[(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 + +> +[(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 + +> +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 + +> +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 + +> +VSDNNRUBRVNXFZ-IJWAMGFSSA-N + +> +3 + +> +437.241352 + +> +C23H35NO7 + +> +437.5265 + +> +CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C(=CC)C)O + +> +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 + +> +102 + +> +437.241352 + +> +0 + +> +31 + +> +2 + +> +3 + +> +2 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 + 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2,3-dihydroxy-2-methyl-butanoate + +> +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 + +> +[(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 + +> +[(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 + +> +2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester + +> +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 + +> +FNPHZZNXGBPIPQ-QMYHZGJISA-N + +> +1.2 + +> +355.199488 + +> +C18H29NO6 + +> +355.42596 + +> +CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O + +> +C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)O)O + +> +96.3 + +> +355.199488 + +> +0 + +> +25 + +> +2 + +> +3 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 +> +91753677 + +> +91753677 + +> +1 + +> +372 + +> +6 + +> +2 + +> +5 + +> +AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAICQCAAAAAAAAAAAAAEIAAACEBYIgAAHQAAHIACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxo-butanoate + +> +2-methyl-3-oxobutanoic acid [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester + +> +[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate + +> +[(1R,7S,8R)-7-(hydroxymethyl)-6-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxidanylidene-butanoate + +> +3-keto-2-methyl-butyric acid [(1R,7S,8R)-6-hydroxy-7-methylol-pyrrolizidin-1-yl] ester + +> +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 + +> +UEASBNMLRVSIRE-FWQKEWFGSA-N + +> +0.1 + +> +271.141973 + +> +C13H21NO5 + +> +271.30954 + +> +CC(C(=O)C)C(=O)OC1CCN2C1C(C(C2)O)CO + +> +CC(C(=O)C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](C(C2)O)CO + +> +87.1 + +> +271.141973 + +> +0 + +> +19 + +> +3 + +> +2 + +> +0 + +> +0 + +> +0 + +> +1 + +> +5 + +> +1 +5 +255 + +> +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 +> +91991897 + +> +91991897 + +> +1 + +> +377 + +> +4 + +> +2 + +> +7 + +> +AAADceBzOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAQAAAADBzhngY+iJPMFACoAzRnXASCgCAxAiAI2KA4bJkKJuLAsZmNEAhm1gHY6Afw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate + +> +N-ethylcarbamic acid [7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester + +> +[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate + +> +[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate + +> +N-ethylcarbamic acid [7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester + +> +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) + +> +HSVBSCFAUCISCV-UHFFFAOYSA-N + +> +295.153206 + +> +C14H21N3O4 + +> 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+[(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 + +> +[(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 + +> +2,2-dimethylpropionic acid [(1S,2S,6S,7S,8S)-2-acetoxy-6,7-ditert-butoxy-pyrrolizidin-1-yl]methyl ester + +> +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 + +> +OPFQNTYLIVRKII-XCDZQEORSA-N + +> +3.2 + +> +427.293388 + +> +C23H41NO6 + +> +427.57474 + +> +CC(=O)OC1CN2CC(C(C2C1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C + +> +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 + +> +74.3 + +> +427.293388 + +> +0 + +> +30 + +> +5 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +1 +5 +255 + +> +10 1 5 +11 2 6 +12 3 6 +8 31 5 +9 15 5 + +$$$$ +6440436 + -OEChem-03271611152D + + 38 39 0 1 0 0 0 0 0999 V2000 + 4.6200 -0.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9206 -1.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6200 1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1588 0.4798 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 7.1588 -0.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.2078 -0.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.6200 -0.0202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.1051 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2078 0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1051 0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6887 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8988 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1200 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1200 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6200 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6200 1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1200 2.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1600 -1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5954 -0.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3385 0.5322 0.0000 H 0 0 0 0 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[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] ester + +> +[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate + +> +[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate + +> +(Z)-2-methylbut-2-enoic acid [(1S,2R,8S)-1-methylolpyrrolizidin-2-yl] ester + +> +InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1 + +> +HQARVRYBUBTANR-JTPMTOLCSA-N + +> +1.3 + +> +239.152144 + +> +C13H21NO3 + +> +239.31074 + +> +CC=C(C)C(=O)OC1CN2CCCC2C1CO + +> +C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO + +> +49.8 + +> +239.152144 + +> +0 + +> +17 + +> +3 + +> +0 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +7 1 5 +5 18 6 +6 12 5 + +$$$$ +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 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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 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(2S)-2-[(1R)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate + +> +(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 + +> +[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate + +> +[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate + +> +(2S)-2-[(1R)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester + +> +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 + +> +OPIPQZJQFXCYJD-DYWXZXKOSA-N + +> +2 + +> +327.204573 + +> +C17H29NO5 + +> +327.41586 + +> +CC(C)C(C(C)OC(=O)C)(C(=O)OCC1CCN2C1CCC2)O + +> +C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)OC(=O)C + +> +76.1 + +> +327.204573 + +> +0 + +> +23 + +> +4 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 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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 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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 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[(1R,8S)-pyrrolizidin-1-yl]methyl ester + +> +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 + +> +JNRQYFRCQACATM-GMXVVIOVSA-N + +> +1.5 + +> +239.152144 + +> +C13H21NO3 + +> +239.31074 + +> +CC(C=C)(C(=O)OCC1CCN2C1CCC2)O + +> +C[C@@](C=C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O + +> +49.8 + +> +239.152144 + +> +0 + +> +17 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +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 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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 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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 +> +101324794 + +> +101324794 + +> +1 + +> +439 + +> +6 + +> +1 + +> +9 + +> +AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAH7yBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] O1-methyl (2R)-2-hydroxy-2-isobutyl-butanedioate + +> +(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 + +> +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 + +> +O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] O1-methyl (2R)-2-(2-methylpropyl)-2-oxidanyl-butanedioate + +> +(2R)-2-hydroxy-2-isobutyl-succinic acid O1-methyl ester O4-[[(1R,8S)-pyrrolizidin-1-yl]methyl] ester + +> +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 + +> +NKZJCHCKRDGVKG-GRDNDAEWSA-N + +> +1.8 + +> +327.204573 + +> +C17H29NO5 + +> +327.41586 + +> +CC(C)CC(CC(=O)OCC1CCN2C1CCC2)(C(=O)OC)O + +> +CC(C)C[C@@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(=O)OC)O + +> +76.1 + +> +327.204573 + +> +0 + +> +23 + +> +3 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +2 + +> +1 +5 +255 + +> +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 +> +101360427 + +> +101360427 + +> +1 + +> +264 + +> +3 + +> +0 + +> +3 + +> +AAADccByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAAGQGAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGBgCAAAG+yACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate + +> +acetic acid [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl ester + +> +[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate + +> +[(1S,8S)-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl ethanoate + +> +acetic acid [(1S,8S)-3-ketopyrrolizidin-1-yl]methyl ester + +> +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 + +> +ULUUUDJRAUOUSP-BDAKNGLRSA-N + +> +0.1 + +> +197.105193 + +> +C10H15NO3 + +> +197.231 + +> +CC(=O)OCC1CC(=O)N2C1CCC2 + +> +CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2 + +> +46.6 + +> +197.105193 + +> +0 + +> +14 + +> +2 + +> +0 + +> +0 + +> +0 + +> +0 + +> +1 + +> +4 + +> +1 +5 +255 + +> +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 +> +118701599 + +> +118701599 + +> +1 + +> +327 + +> +4 + +> +1 + +> +4 + +> +AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAGUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +[(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate + +> +(Z)-2-methyl-2-butenoic acid [(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester + +> +[(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate + +> +[(1S,2R)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate + +> +(Z)-2-methylbut-2-enoic acid [(1S,2R)-2-hydroxypyrrolizidin-1-yl]methyl ester + +> +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 + +> +LVZCTOQMFLAKLI-UUQIVIDISA-N + +> +239.152144 + +> +C13H21NO3 + +> +239.31074 + +> +CC=C(C)C(=O)OCC1C2CCCN2CC1O + +> +C/C=C(/C)\C(=O)OC[C@H]1[C@H](CN2C1CCC2)O + +> +49.8 + +> +239.152144 + +> +0 + +> +17 + +> +2 + +> +1 + +> +1 + +> +0 + +> +0 + +> +1 + +> +1 + +> +1 +5 +255 + +> +7 1 6 +5 8 3 +6 12 6 + +$$$$ diff --git a/data/efsa.id b/data/efsa.id new file mode 100644 index 0000000..32ba69f --- /dev/null +++ b/data/efsa.id @@ -0,0 +1 @@ +5bb8b050ca62690340cde38d diff --git a/data/hansen.id b/data/hansen.id new file mode 100644 index 0000000..8bceb7c --- /dev/null +++ b/data/hansen.id @@ -0,0 +1 @@ +5bb8ac01ca626902c18e22cd diff --git a/data/kazius.id b/data/kazius.id new file mode 100644 index 0000000..9b5f185 --- /dev/null +++ b/data/kazius.id @@ -0,0 +1 @@ +5bba446bca62690a261f82b3 diff --git a/models/mutagenicity-merged.id b/models/mutagenicity-merged.id new file mode 100644 index 0000000..376b734 --- /dev/null +++ b/models/mutagenicity-merged.id @@ -0,0 +1 @@ +5bba45aaca62690b2d245679 diff --git a/predictions/PA_mutagenicity.id b/predictions/PA_mutagenicity.id new file mode 100644 index 0000000..e69de29 diff --git a/scripts/export-sdf.rb b/scripts/export-sdf.rb deleted file mode 100755 index c2e75e7..0000000 --- a/scripts/export-sdf.rb +++ /dev/null @@ -1,6 +0,0 @@ -#!/usr/bin/env ruby -require_relative '../../lazar/lib/lazar' -include OpenTox - -dataset = Dataset.find File.read(ARGV[0]).chomp -dataset.to_sdf diff --git a/scripts/hansen2csv.rb b/scripts/hansen2csv.rb deleted file mode 100755 index 3c8c3e1..0000000 --- a/scripts/hansen2csv.rb +++ /dev/null @@ -1,12 +0,0 @@ -#!/usr/bin/env ruby -require 'csv' -require_relative '../../lazar/lib/lazar.rb' - -i = 0 -CSV.foreach(ARGV[0]) do |row| - if i > 0 - c = OpenTox::Compound.from_smiles(row[5]).smiles - puts ["hansen_#{row[0]}",c, row[2]].join "," - end - i += 1 -end diff --git a/scripts/kazius2csv.rb b/scripts/kazius2csv.rb deleted file mode 100755 index 52b78c1..0000000 --- a/scripts/kazius2csv.rb +++ /dev/null @@ -1,42 +0,0 @@ -#!/usr/bin/env ruby -require_relative '../../lazar/lib/lazar.rb' - -sdfs = [] -results = [] -read_result = false -@sdf = "" -File.readlines(ARGV[0]).each do |line| - if line.match %r{\$\$\$\$} - @sdf << line - sdfs << @sdf - @sdf = "" - elsif line.match "> " - read_result = true - else - #p line - if read_result - if line.chomp == "mutagen" - results << 1 - elsif line.chomp == "nonmutagen" - results << 0 - else - results << line.chomp - end - read_result = false - else - @sdf << line - end - end -end - -obconversion = OpenBabel::OBConversion.new -obconversion.set_in_and_out_formats "sdf","can" -obmol = OpenBabel::OBMol.new - -sdfs.each_with_index do |sdf,i| - cas = sdf.split("\n").first.chomp - obconversion.read_string obmol,sdf - s = obconversion.write_string(obmol).split.first - puts ["kazius_#{cas}",s,results[i]].join "," -end - diff --git a/scripts/merge-mutagenicity.rb b/scripts/merge-mutagenicity.rb deleted file mode 100755 index 2de7d1c..0000000 --- a/scripts/merge-mutagenicity.rb +++ /dev/null @@ -1,30 +0,0 @@ -#!/usr/bin/env ruby -require 'csv' -require 'json' - -acts = {} -ids = {} -ARGV.each do |csv| - CSV.foreach(csv) do |row| - acts[row[1]] ||= [] - acts[row[1]] << row[2] - ids[row[1]] ||= [] - ids[row[1]] << row[0] - end -end - -contradictions = {} -puts ["SMILES","Mutagenicity"].join(",") -acts.each do |s,a| - if a.uniq.size > 1 - contradictions[s] ||= {} - a.each_with_index do |act,i| - contradictions[s][ids[s][i]] = act - puts [s,act].join "," - end - else - puts [s,a.first].join "," - end -end - -File.open(File.join(File.dirname(__FILE__),"..","data","contradictions.json"),"w+") { |cont| cont.puts contradictions.to_json } diff --git a/scripts/repeated_crossvalidation.rb b/scripts/repeated_crossvalidation.rb deleted file mode 100755 index 8631245..0000000 --- a/scripts/repeated_crossvalidation.rb +++ /dev/null @@ -1,10 +0,0 @@ -#!/usr/bin/env ruby -require_relative '../../lazar/lib/lazar' -include OpenTox - -dataset = Dataset.from_csv_file ARGV[0] - -model = Model::LazarClassification.create(training_dataset: dataset) - -rcv = Validation::RepeatedCrossValidation.create(model) -puts "#{rcv.id}" -- cgit v1.2.3