Water → 3-{[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenyl]-amino-methyl}-benzonitrile
Reaction equation
[C:1]([CH3:2])(=[O:3])[c:4]1[c:5]([OH:33])[c:6]([CH2:30][CH2:31][CH3:32])[c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([CH:16]([c:17]3[cH:18][c:19]([C:20]#[N:21])[cH:22][cH:23][cH:24]3)[N:25]=[N+:26]=[N-:27])[cH:14][cH:15]2)[cH:28][cH:29]1.[O:54]1[CH2:55][CH2:56][CH2:57][CH2:58]1.[OH2:53].[c:34]1([P:35]([c:36]2[cH:37][cH:38][cH:39][cH:40][cH:41]2)[c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)[cH:48][cH:49][cH:50][cH:51][cH:52]1>>[C:1]([CH3:2])(=[O:3])[c:4]1[c:5]([OH:33])[c:6]([CH2:30][CH2:31][CH3:32])[c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([CH:16]([c:17]3[cH:18][c:19]([C:20]#[N:21])[cH:22][cH:23][cH:24]3)[NH2:25])[cH:14][cH:15]2)[cH:28][cH:29]1Participants
5
Sources & evidence
- ORD record
- ord-187c810d10104b3baea9b1ee5d552575
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (6/10)
Reaction notes
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