2-Butenedioic acid → 1-{4-[N-(2-isopropyloxyethyl)-N-piperidinoacetylamino]benzoyl}-4-[2-(4-chlorophenyl)ethyl]piperazine
반응식
[C:1]([OH:2])(=[O:3])[CH:4]=[CH:5][C:6]([OH:7])=[O:8].[CH2:43]1[CH2:44][CH2:45][NH:46][CH2:47][CH2:48]1.[CH:9]([CH3:10])([CH3:11])[O:12][CH2:13][CH2:14][N:15]([C:16]([CH2:17][Cl:18])=[O:19])[c:20]1[cH:21][cH:22][c:23]([C:24](=[O:25])[N:26]2[CH2:27][CH2:28][N:29]([CH2:32][CH2:33][c:34]3[cH:35][cH:36][c:37]([Cl:40])[cH:38][cH:39]3)[CH2:30][CH2:31]2)[cH:41][cH:42]1>>[CH:9]([CH3:10])([CH3:11])[O:12][CH2:13][CH2:14][N:15]([C:16]([CH2:17][N:46]1[CH2:45][CH2:44][CH2:43][CH2:48][CH2:47]1)=[O:19])[c:20]1[cH:21][cH:22][c:23]([C:24](=[O:25])[N:26]2[CH2:27][CH2:28][N:29]([CH2:32][CH2:33][c:34]3[cH:35][cH:36][c:37]([Cl:40])[cH:38][cH:39]3)[CH2:30][CH2:31]2)[cH:41][cH:42]1참가 물질
4
출처 및 근거
- ORD 기록
- ord-a48e8f7591bd4b1e851d1e4a1c961392
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)