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PDBeChem : Molecule Descriptors
Molecule : JAV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H17FN2O4S/c1-13-10-15(14-6-3-2-4-7-14)11-18(19(13)21)20(25)22-23-28(26,27)17-9-5-8-16(24)12-17/h2-12,23-24H,1H3,(H,22,25) |
2 |
InChIKey
|
InChI |
1.03 |
KVJFJJXCBRSCDY-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1(cc(ccc1)O)S(NNC(c2cc(cc(C)c2F)c3ccccc3)=O)(=O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1cc(cc(C(=O)NN[S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O)c3ccccc3 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cc(cc(C(=O)NN[S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O)c3ccccc3 |
|