|
PDBeChem : Molecule Descriptors
Molecule : 0GT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/t20-,24+,26+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
OOZZVYSXZBAROL-PSUQPPDWSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc4ccc3ncc(c3c4)CC(F)F |
4 |
SMILES
|
CACTVS |
3.370 |
CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3ccc4[nH]cc(CC(F)F)c4c3)[CH]2O)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F |
|