種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1)c2cc(ccc2)C3(N=C(N)CCO3)C |
InChI | InChI | 1.03 | InChI=1S/C17H17ClN2O/c1-17(20-16(19)8-9-21-17)14-6-2-4-12(10-14)13-5-3-7-15(18)11-13/h2-7,10-11H,8-9H2,1H3,(H2,19,20)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | DAWFJSNCVYTRMO-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3 |
SMILES | CACTVS | 3.385 | C[C]1(OCCC(=N1)N)c2cccc(c2)c3cccc(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@]1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1(N=C(CCO1)N)c2cccc(c2)c3cccc(c3)Cl |