diff options
| author | davor <vorgrimmlerdavid@gmx.de> | 2013-07-03 11:06:20 +0200 |
|---|---|---|
| committer | davor <vorgrimmlerdavid@gmx.de> | 2013-07-03 11:06:20 +0200 |
| commit | 0e78c9c59d087adbd4cc58bab60fb29cbe0c1da0 (patch) | |
| tree | ab55b45a50805b79deb3c1e76294238aed72d6ed | |
| parent | 55d9a98ad020347b7c20b603cf64c9d9c9c22e58 (diff) | |
Replaced invalid SMILES from CPDBAS with corrected one.
It is Cycloheptaamylose:
InChI=1/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
| -rw-r--r-- | test/data/multi_cell_call_no_dup.csv | 2 |
1 files changed, 1 insertions, 1 deletions
diff --git a/test/data/multi_cell_call_no_dup.csv b/test/data/multi_cell_call_no_dup.csv index 1af2191..78ef7eb 100644 --- a/test/data/multi_cell_call_no_dup.csv +++ b/test/data/multi_cell_call_no_dup.csv @@ -343,7 +343,7 @@ O=C(N(CC)N=O)OCC, 1 N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2, 0 CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C, 1 [Cl-].[Cd+2].[Cl-], 1 -O[C@@H]8[C@@H](O)[C@@H]1O[C@H](CO)[C@H]8O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O1)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C, 0 +C([C@@H]1[C@@H]8[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H](CO)O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@@H](CO)O[C@@H]([C@@H]([C@H]7O)O)O8)O)O)O, 0 O=NN1CCCCCCC1, 1 O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC, 1 [Cd+2].[Cl-].[Cl-].[H]O[H], 0 |