種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1ccc2CN(Cc2c1)c1nc(Cl)nc2scc(c12)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C20H14ClN3OS/c21-20-22-18(24-9-13-6-7-15(25)8-14(13)10-24)17-16(11-26-19(17)23-20)12-4-2-1-3-5-12/h1-8,11,25H,9-10H2 |
InChIKey | InChI | 1.03 | UEFPXXUPWRHSCV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc2CN(Cc2c1)c3nc(Cl)nc4scc(c5ccccc5)c34 |
SMILES | CACTVS | 3.385 | Oc1ccc2CN(Cc2c1)c3nc(Cl)nc4scc(c5ccccc5)c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2csc3c2c(nc(n3)Cl)N4Cc5ccc(cc5C4)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2csc3c2c(nc(n3)Cl)N4Cc5ccc(cc5C4)O |