Acetic Acid → HCID 76677949, compound
Reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH:7]([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[NH:14][CH2:15][CH:16]1[CH2:17][CH2:18][CH:19]([CH2:22][NH:23][C:24]([O:25][C:26]([CH3:27])([CH3:28])[CH3:29])=[O:30])[CH2:20][CH2:21]1)=[O:31].[C:58]([O:59][BH-:60]([O:61][C:62](=[O:63])[CH3:64])[O:65][C:66](=[O:67])[CH3:68])(=[O:69])[CH3:70].[CH2:32]([CH:33]([CH3:34])[CH3:35])[O:36][CH:37]([CH3:38])[O:39][NH:40][C:41](=[O:42])[c:43]1[cH:44][c:45]2[c:46]([s:47]1)[cH:48][c:49]([CH:52]=[O:53])[cH:50][cH:51]2.[CH3:54][C:55](=[O:56])[OH:57].[Cl:77][CH2:78][Cl:79].[Na+:71].[Na+:76].[O-:72][C:73]([OH:74])=[O:75]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH:7]([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[NH:14][CH2:15][CH:16]1[CH2:17][CH2:18][CH:19]([CH2:22][NH:23][CH2:52][c:49]2[cH:48][c:46]3[c:45]([cH:44][c:43]([C:41]([NH:40][O:39][CH:37]([O:36][CH2:32][CH:33]([CH3:34])[CH3:35])[CH3:38])=[O:42])[s:47]3)[cH:51][cH:50]2)[CH2:20][CH2:21]1)=[O:31]Participants
8
Sources & evidence
- ORD record
- ord-80a9c1c2896b4bba8df4dc053eb242ce
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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