種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)C=3)CC)ccc(c4)OC |
InChI | InChI | 1.03 | InChI=1S/C20H19Cl2N5O2/c1-3-27-13(8-12-4-5-14(29-2)9-15(12)21)10-26(20(27)28)11-18-23-16-6-7-17(22)24-19(16)25-18/h4-7,9-10H,3,8,11H2,1-2H3,(H,23,24,25) |
InChIKey | InChI | 1.03 | RDYREYRDYHMQKI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl |
SMILES | CACTVS | 3.385 | CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC |
SMILES | OpenEye OEToolkits | 2.0.6 | CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC |