|
PDBeChem : Molecule Descriptors
Molecule : 0SG
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JBJSVLZKWGLXMO-AZNTWQPMSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(O)OCC1OC(OCC(NC(=O)CCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C(O)C(OS(=O)(=O)O)C1O |
4 |
SMILES
|
CACTVS |
3.370 |
CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCC |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCCCCCCCCCCC=C[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O |
|