種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2c4c(N=C3N(c1ccccc1)CCC23O)cc(cc4)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccc2C(=O)[C@]3(O)CCN(c4ccccc4)C3=Nc2c1 |
SMILES | CACTVS | 3.341 | Cc1ccc2C(=O)[C]3(O)CCN(c4ccccc4)C3=Nc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc2c(c1)N=C3[C@](C2=O)(CCN3c4ccccc4)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc2c(c1)N=C3C(C2=O)(CCN3c4ccccc4)O |
InChI | InChI | 1.03 | InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1 |
InChIKey | InChI | 1.03 | KAJFGRLMKVNMLH-GOSISDBHSA-N |