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PDBeChem : Molecule Descriptors
Molecule : XGH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H23F7N2O5S2/c1-20(2,34)12-31-19(33)10-15-11-32(39(36,37)16-6-4-14(24)5-7-16)17-8-3-13(9-18(17)38-15)21(35,22(25,26)27)23(28,29)30/h3-9,15,34-35H,10-12H2,1-2H3,(H,31,33)/t15-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XUCORPNQMQOUMD-HNNXBMFYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O)c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)F |
4 |
SMILES
|
CACTVS |
3.385 |
CC(C)(O)CNC(=O)C[CH]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)(CNC(=O)CC1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)(CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O |
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