種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N4(C=Cc3c1c(nc(nc1NC\C=C)SCc2ccc(cc2)Cl)sc3C4)C |
InChI | InChI | 1.03 | InChI=1S/C20H19ClN4S2/c1-3-9-22-18-17-15-8-10-25(2)11-16(15)27-19(17)24-20(23-18)26-12-13-4-6-14(21)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,22,23,24) |
InChIKey | InChI | 1.03 | BXZWDXRSYVMRMU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1 |
SMILES | CACTVS | 3.385 | CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1 |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1 |