Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c4(c(OC)nc3ccc(C(c1cncn1C)(O)C2CCN(C(C)=O)CC2)cc3c4Cl)Cc6ccc(n5nccc5)cc6 |
InChI | InChI | 1.03 | InChI=1S/C32H33ClN6O3/c1-21(40)38-15-11-23(12-16-38)32(41,29-19-34-20-37(29)2)24-7-10-28-26(18-24)30(33)27(31(36-28)42-3)17-22-5-8-25(9-6-22)39-14-4-13-35-39/h4-10,13-14,18-20,23,41H,11-12,15-17H2,1-3H3/t32-/m1/s1 |
InChIKey | InChI | 1.03 | MAJOOHMQVBMIGI-JGCGQSQUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(C5CCN(CC5)C(C)=O)c6cncn6C |
SMILES | CACTVS | 3.385 | COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(C5CCN(CC5)C(C)=O)c6cncn6C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCC(CC1)[C@@](c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6cncn6C)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCC(CC1)C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6cncn6C)O |