Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | COc1ccccc1c1nccc(n1)COc1ccc2cc1CC(Oc1ncnc3sc(c(c13)c1ccc(CN(CCN3CCN(C)CC3)C2)c(Cl)c1C)c1ccc(F)cc1)C(=O)O |
InChI | InChI | 1.06 | InChI=1S/C49H47ClFN7O5S/c1-30-37-14-11-33(44(30)50)27-58(23-22-57-20-18-56(2)19-21-57)26-31-8-15-39(62-28-36-16-17-52-46(55-36)38-6-4-5-7-40(38)61-3)34(24-31)25-41(49(59)60)63-47-43-42(37)45(64-48(43)54-29-53-47)32-9-12-35(51)13-10-32/h4-17,24,29,41H,18-23,25-28H2,1-3H3,(H,59,60)/t41-/m1/s1 |
InChIKey | InChI | 1.06 | QJRYSHRMBBGWBX-VQJSHJPSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc(c(C)c6Cl)c7c(sc8ncnc(O[C@H](Cc3c4)C(O)=O)c78)c9ccc(F)cc9)n2 |
SMILES | CACTVS | 3.385 | COc1ccccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc(c(C)c6Cl)c7c(sc8ncnc(O[CH](Cc3c4)C(O)=O)c78)c9ccc(F)cc9)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)C[C@@H](Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccccc8OC)CCN9CCN(CC9)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)CC(Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccccc8OC)CCN9CCN(CC9)C |