種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1ccc2nc([NH]c2c1C)CCc1nc2c(Cl)cc(Cl)c(C)n2n1 |
InChI | InChI | 1.06 | InChI=1S/C18H17Cl2N5/c1-9-4-5-14-17(10(9)2)22-15(21-14)6-7-16-23-18-13(20)8-12(19)11(3)25(18)24-16/h4-5,8H,6-7H2,1-3H3,(H,21,22) |
InChIKey | InChI | 1.06 | BUQSBPCTFGCKNZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2nc(CCc3nn4c(C)c(Cl)cc(Cl)c4n3)[nH]c2c1C |
SMILES | CACTVS | 3.385 | Cc1ccc2nc(CCc3nn4c(C)c(Cl)cc(Cl)c4n3)[nH]c2c1C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1C)[nH]c(n2)CCc3nc4c(cc(c(n4n3)C)Cl)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1C)[nH]c(n2)CCc3nc4c(cc(c(n4n3)C)Cl)Cl |