種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccc(cc1)C4(c3ccc(c2cnnc2)cc3)CCNCC4 |
SMILES_CANONICAL | CACTVS | 3.341 | Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4 |
SMILES | CACTVS | 3.341 | Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2c[nH]nc2)C3(CCNCC3)c4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2c[nH]nc2)C3(CCNCC3)c4ccc(cc4)Cl |
InChI | InChI | 1.03 | InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24) |
InChIKey | InChI | 1.03 | LZMOSYUFVYJEPY-UHFFFAOYSA-N |