種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cc(Cl)c(C)n2nc(nc12)CCc1nc2cc(Cl)ccc2s1 |
InChI | InChI | 1.03 | InChI=1S/C16H11Cl3N4S/c1-8-10(18)7-11(19)16-21-14(22-23(8)16)4-5-15-20-12-6-9(17)2-3-13(12)24-15/h2-3,6-7H,4-5H2,1H3 |
InChIKey | InChI | 1.03 | CRLLFUHLFGZCBQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl)cc1Cl |
SMILES | CACTVS | 3.385 | Cc1n2nc(CCc3sc4ccc(Cl)cc4n3)nc2c(Cl)cc1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(c2n1nc(n2)CCc3nc4cc(ccc4s3)Cl)Cl)Cl |