種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2c4c(cccc4N=C3N(c1ccccc1)CCC23O)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cccc2N=C3N(CC[C@@]3(O)C(=O)c12)c4ccccc4 |
SMILES | CACTVS | 3.341 | Cc1cccc2N=C3N(CC[C]3(O)C(=O)c12)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc2c1C(=O)[C@@]3(CCN(C3=N2)c4ccccc4)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc2c1C(=O)C3(CCN(C3=N2)c4ccccc4)O |
InChI | InChI | 1.03 | InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1 |
InChIKey | InChI | 1.03 | NJBBBRZNBVLTRZ-GOSISDBHSA-N |