種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccccc3cc4)C5 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4 |
SMILES | CACTVS | 3.341 | COc1cc2NC[CH]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4ccc5ccccc5c4 |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc2c(cc1OC)NCC3CC(=CN3C2=O)c4ccc5ccccc5c4 |
InChI | InChI | 1.03 | InChI=1S/C24H22N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-12,14,19,25H,10,13H2,1-2H3/t19-/m0/s1 |
InChIKey | InChI | 1.03 | QCHVNYAXOGUSSL-IBGZPJMESA-N |