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PDBeChem : Molecule Descriptors
Molecule : 315
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
PTAHVQJZNFGPHN-WFWWEWPISA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
FC4CCN(C(=O)C(N)C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3CC3)C4 |
4 |
SMILES
|
CACTVS |
3.341 |
C[S](=O)(=O)c1ccc([CH]2NO[CH](N2)[CH](CC3CC3)[CH](N)C(=O)N4CC[CH](F)C4)c(F)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)C(CC3CC3)C(C(=O)N4CCC(C4)F)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
C[S](=O)(=O)c1ccc([C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)C(=O)N4CC[C@H](F)C4)c(F)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)[C@@H](CC3CC3)[C@@H](C(=O)N4CC[C@@H](C4)F)N |
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