Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1 |
InChIKey | InChI | 1.03 | ORTDLNZBBWXSKF-XMMPIXPASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C |
SMILES | CACTVS | 3.385 | CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)O[C@H](Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5CCN(CC5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c2c(ncnc2s1)OC(Cc3ccccc3)C(=O)O)c4ccc(c(c4C)Cl)OCCN5CCN(CC5)C |