種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(cc(ccn1)c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N |
InChI | InChI | 1.03 | InChI=1S/C18H19ClN4O2/c19-13-7-12-8-15(18(24)23-5-3-21-4-6-23)25-17(12)14(10-13)11-1-2-22-16(20)9-11/h1-2,7,9-10,15,21H,3-6,8H2,(H2,20,22)/t15-/m1/s1 |
InChIKey | InChI | 1.03 | JGHCITCCEQEXTL-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1cc(ccn1)c2cc(Cl)cc3C[C@@H](Oc23)C(=O)N4CCNCC4 |
SMILES | CACTVS | 3.385 | Nc1cc(ccn1)c2cc(Cl)cc3C[CH](Oc23)C(=O)N4CCNCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc(cc1c2cc(cc3c2O[C@H](C3)C(=O)N4CCNCC4)Cl)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc(cc1c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N |