種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4cccnc4C |
InChI | InChI | 1.03 | InChI=1S/C22H22Cl2N4O/c1-15-17(3-2-5-26-15)14-29-22-19(23)11-18(12-20(22)24)16-4-6-27-21(13-16)28-9-7-25-8-10-28/h2-6,11-13,25H,7-10,14H2,1H3 |
InChIKey | InChI | 1.03 | KDTZTRFMUYKFDT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4 |
SMILES | CACTVS | 3.385 | Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl |
SMILES | OpenEye OEToolkits | 2.0.5 | Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl |