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PDBeChem : Molecule Descriptors
Molecule : TKJ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2/t29-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GHRPDEFVTTUXKB-LJAQVGFWSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C5(C(=O)N4CC(S(c1ccc(F)cc1)(=O)=O)(c3ccc(OCc2ccccc2)cc3)CC4)CCS(CC5)(=O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
Fc1ccc(cc1)[S](=O)(=O)[C]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)COc2ccc(cc2)C3(CCN(C3)C(=O)C4CCS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Fc1ccc(cc1)[S](=O)(=O)[C@]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)COc2ccc(cc2)[C@@]3(CCN(C3)C(=O)C4CCS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F |
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