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PDBeChem : Molecule Descriptors
Molecule : 1LS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25) |
2 |
InChIKey
|
InChI |
1.03 |
NIADLWNDYLCGNO-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3 |
4 |
SMILES
|
CACTVS |
3.370 |
O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 |
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