種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc12 |
InChI | InChI | 1.06 | InChI=1S/C19H22FN3O2/c20-14-1-2-17-15(10-14)16(11-22-17)12-4-7-23(8-5-12)19(25)13-3-6-21-18(24)9-13/h1-2,10-13,22H,3-9H2,(H,21,24)/t13-/m1/s1 |
InChIKey | InChI | 1.06 | QDBIALQKWZMDJW-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4)c2c1 |
SMILES | CACTVS | 3.385 | Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[CH]4CCNC(=O)C4)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)C4CCNC(=O)C4 |