Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)C)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C30H33Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h5-11,15-16,21H,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1 |
InChIKey | InChI | 1.03 | PBXZRBBBLQGCRI-MAIVGLDJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl |
SMILES | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl |