|
PDBeChem : Molecule Descriptors
Molecule : 0MH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C27H24ClN5O6S/c1-16-24(25(30-39-16)17-6-3-4-7-22(17)38-2)27(35)32-11-9-31(10-12-32)20-15-19(21(33(36)37)14-18(20)28)29-26(34)23-8-5-13-40-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34) |
2 |
InChIKey
|
InChI |
1.03 |
HDEDVIXSWBFUIT-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.370 |
COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5 |
5 |
Canonical SMILES
|
CACTVS |
3.370 |
COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5cccs5 |
|