Acetone → RS-93522
반응식
[CH3:1][C:2]1=[C:7]([C:8](=[O:9])[O:10][CH3:11])[CH:6]([c:12]2[cH:13][c:14]([N+:18](=[O:19])[O-:20])[cH:15][cH:16][cH:17]2)[C:5]([C:21](=[O:22])[O:23][CH2:24][CH2:25][c:26]2[cH:27][cH:28][c:29]([O:32][CH2:33][CH:34]3[O:35][C:36]([CH3:39])([CH3:40])[O:37][CH2:38]3)[cH:30][cH:31]2)=[C:4]([CH3:41])[NH:3]1.[CH3:43][C:44](=[O:45])[CH3:46].[ClH:42].[OH2:47]>>[CH3:1][C:2]1=[C:7]([C:8](=[O:9])[O:10][CH3:11])[CH:6]([c:12]2[cH:13][c:14]([N+:18](=[O:19])[O-:20])[cH:15][cH:16][cH:17]2)[C:5]([C:21](=[O:22])[O:23][CH2:24][CH2:25][c:26]2[cH:27][cH:28][c:29]([O:32][CH2:33][CH:34]([OH:35])[CH2:38][OH:37])[cH:30][cH:31]2)=[C:4]([CH3:41])[NH:3]1참가 물질
5
출처 및 근거
- ORD 기록
- ord-a7a4a52272b6415ca1570971c411d59d
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (5/10)