Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | COc1cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C27H35Cl2N7O4/c1-16(2)31-26-30-13-17-14-35(24-22(28)19(39-5)12-20(40-6)23(24)29)27(38)36(25(17)32-26)18-9-11-34(15-18)21(37)8-7-10-33(3)4/h7-8,12-13,16,18H,9-11,14-15H2,1-6H3,(H,30,31,32)/b8-7+/t18-/m0/s1 |
InChIKey | InChI | 1.03 | YDGYWUOFQSHNPV-DVBCCOPCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C@H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl |
SMILES | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([CH]4CCN(C4)C(=O)C=CCN(C)C)C2=O)c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C |