Acetic Acid → HCID 59254915, compound
Reaction equation
[B-:5]([F:6])([F:7])([F:8])[F:9].[CH3:1][C:2]([OH:3])=[O:4].[CH:27]([N:28]([CH:29]([CH3:30])[CH3:31])[CH2:32][CH3:33])([CH3:34])[CH3:35].[Cl:36][c:37]1[c:38](-[c:51]2[n:52][c:53]3[c:58]([cH:59][n:60]2)[CH2:57][CH2:56][c:55]2[c:54]-3[s:63][c:62]([NH:64][C:65]([CH3:66])=[O:67])[n:61]2)[cH:39][c:40]([C:43]#[C:44][CH:45]2[CH2:46][CH2:47][NH:48][CH2:49][CH2:50]2)[cH:41][cH:42]1.[Cl:68][CH2:69][Cl:70].[n:10]1([O:11][C:12]([N:13]([CH3:14])[CH3:15])=[N+:16]([CH3:17])[CH3:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[n:25][n:26]1>>[CH3:1][C:2](=[O:3])[N:48]1[CH2:47][CH2:46][CH:45]([C:44]#[C:43][c:40]2[cH:39][c:38](-[c:51]3[n:52][c:53]4[c:58]([cH:59][n:60]3)[CH2:57][CH2:56][c:55]3[c:54]-4[s:63][c:62]([NH:64][C:65]([CH3:66])=[O:67])[n:61]3)[c:37]([Cl:36])[cH:42][cH:41]2)[CH2:50][CH2:49]1Participants
7
Sources & evidence
- ORD record
- ord-d300246293844be29a12c7470aef453e
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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