| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC45)C |
| InChI | InChI | 1.03 | InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 |
| InChIKey | InChI | 1.03 | GRTOGORTSDXSFK-XJTZBENFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |
| SMILES | CACTVS | 3.385 | COC(=O)C1=CO[CH](C)[CH]2CN3CCc4c([nH]c5ccccc45)[CH]3C[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1C2CN3CCc4c5ccccc5[nH]c4C3CC2C(=CO1)C(=O)OC |
