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PDBeChem : Molecule Descriptors
Molecule : G9N
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
UNVKYJSNMVDZJE-JOCHJYFZSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl |
|