種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O |
InChI | InChI | 1.03 | InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1 |
InChIKey | InChI | 1.03 | FORRKPPZDDUANL-LJQANCHMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2N=CC3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1 |
SMILES | CACTVS | 3.385 | Clc1ccc2N=CC3(CCN(CC3)C(=O)[CH]4COc5ccccc5O4)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl |