種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3c1ccc(cc1n(Cc2cc(c(c(C)c2)F)C)c3N4CCNCC4)Cl |
InChI | InChI | 1.03 | InChI=1S/C20H22ClFN4/c1-13-9-15(10-14(2)19(13)22)12-26-18-11-16(21)3-4-17(18)24-20(26)25-7-5-23-6-8-25/h3-4,9-11,23H,5-8,12H2,1-2H3 |
InChIKey | InChI | 1.03 | HQRYJQRNCCMWFK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(Cn2c3cc(Cl)ccc3nc2N4CCNCC4)cc(C)c1F |
SMILES | CACTVS | 3.385 | Cc1cc(Cn2c3cc(Cl)ccc3nc2N4CCNCC4)cc(C)c1F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(cc(c1F)C)Cn2c3cc(ccc3nc2N4CCNCC4)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(cc(c1F)C)Cn2c3cc(ccc3nc2N4CCNCC4)Cl |