Isopropanol → HCID 178452823, compound
Reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]1[CH:9]([OH:44])[CH:10]([OH:43])[CH:11]([n:13]2[c:14]3[n:15][c:16]([C:37]([NH:38][CH2:39][CH2:40][NH2:41])=[O:42])[n:17][c:18]([NH:22][CH2:23][CH:24]([c:25]4[cH:26][cH:27][cH:28][cH:29][cH:30]4)[c:31]4[cH:32][cH:33][cH:34][cH:35][cH:36]4)[c:19]3[n:20][cH:21]2)[CH2:12]1)=[O:45].[CH:66]([OH:67])([CH3:68])[CH3:69].[Cl:70][CH2:71][Cl:72].[N:46]1([c:60]2[n:61][cH:62][cH:63][cH:64][cH:65]2)[CH2:47][CH2:48][CH:49]([NH:52][C:53](=[O:54])[n:55]2[cH:56][cH:57][n:58][cH:59]2)[CH2:50][CH2:51]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][CH:8]1[CH:9]([OH:44])[CH:10]([OH:43])[CH:11]([n:13]2[c:14]3[n:15][c:16]([C:37]([NH:38][CH2:39][CH2:40][NH:41][C:53]([NH:52][CH:49]4[CH2:48][CH2:47][N:46]([c:60]5[n:61][cH:62][cH:63][cH:64][cH:65]5)[CH2:51][CH2:50]4)=[O:54])=[O:42])[n:17][c:18]([NH:22][CH2:23][CH:24]([c:25]4[cH:26][cH:27][cH:28][cH:29][cH:30]4)[c:31]4[cH:32][cH:33][cH:34][cH:35][cH:36]4)[c:19]3[n:20][cH:21]2)[CH2:12]1)=[O:45]Participants
5
Sources & evidence
- ORD record
- ord-49a333a678f74f158948cc3605554ac3
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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