Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C38H38ClFN6O6S/c1-23-26(8-9-28(34(23)39)49-19-18-46-16-14-44(2)15-17-46)32-33-36(41-22-42-37(33)53-35(32)29-10-11-31(40)51-29)52-30(38(47)48)20-24-6-4-5-7-27(24)50-21-25-12-13-43-45(25)3/h4-13,22,30H,14-21H2,1-3H3,(H,47,48)/t30-/m1/s1 |
InChIKey | InChI | 1.03 | AQVKIYGPKKZICS-SSEXGKCCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6ccnn6C)C(O)=O)c34)c7oc(F)cc7)CC1 |
SMILES | CACTVS | 3.385 | CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6ccnn6C)C(O)=O)c34)c7oc(F)cc7)CC1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)O[C@H](Cc6ccccc6OCc7ccnn7C)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)OC(Cc6ccccc6OCc7ccnn7C)C(=O)O |