Acetic Acid → HCID 178439443, compound
Reaction equation
[C:55]([OH:56])(=[O:57])[CH3:58].[C:59]([OH:60])(=[O:61])[CH3:62].[CH3:77][C:78]#[N:79].[Cl:1][c:2]1[c:3]([F:54])[cH:4][c:5]([CH:8]2[C:9]([CH3:46])([c:47]3[cH:48][n:49][c:50]([Cl:53])[cH:51][cH:52]3)[N:10]=[C:11]3[S:12][C:13]([C:19](=[O:20])[N:21]4[CH:22]([C:23](=[O:24])[N:25]5[CH:26]([CH2:40][OH:41])[CH2:27][N:28]([C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])[C:29]6([CH2:30][CH2:31]6)[CH2:32]5)[CH2:42][CH:43]([F:45])[CH2:44]4)=[C:14]([CH:16]([CH3:17])[CH3:18])[N:15]23)[cH:6][cH:7]1.[I:63][c:64]1[cH:65][cH:66][cH:67][cH:68][cH:69]1.[Na+:75].[Na+:76].[OH2:80].[S:70]([O-:71])([O-:72])(=[O:73])=[S:74]>>[Cl:1][c:2]1[c:3]([F:54])[cH:4][c:5]([CH:8]2[C:9]([CH3:46])([c:47]3[cH:48][n:49][c:50]([Cl:53])[cH:51][cH:52]3)[N:10]=[C:11]3[S:12][C:13]([C:19](=[O:20])[N:21]4[CH:22]([C:23](=[O:24])[N:25]5[CH:26]([C:40](=[O:41])[OH:57])[CH2:27][N:28]([C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])[C:29]6([CH2:30][CH2:31]6)[CH2:32]5)[CH2:42][CH:43]([F:45])[CH2:44]4)=[C:14]([CH:16]([CH3:17])[CH3:18])[N:15]23)[cH:6][cH:7]1Participants
8
Sources & evidence
- ORD record
- ord-f8bdc98f3aea4c349165b10dd77e5136
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (5/10)
Reaction notes
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