Ethanol → HCID 10168972, compound
Reaction equation
[CH3:64][CH2:65][OH:66].[CH3:67][CH2:68][CH2:69][CH2:70][CH2:71][CH2:72][CH3:73].[CH3:75][CH2:76][O:77][C:78](=[O:79])[CH3:80].[CH:57]([O:60][CH:58]([CH3:59])[CH3:61])([CH3:62])[CH3:63].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9]([CH2:31][CH2:32][CH:33]3[CH2:34][CH:35]([CH2:45][C:46](=[O:47])[O:48][C:49]([CH3:50])([CH3:51])[CH3:52])[O:36][B:37]([c:39]4[cH:40][cH:41][cH:42][cH:43][cH:44]4)[O:38]3)[c:10]([CH:28]([CH3:29])[CH3:30])[c:11]([C:19]([NH:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)=[S:27])[c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:6][cH:7]1.[Na+:54].[OH-:53].[OH2:74].[OH:55][OH:56]>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9]([CH2:31][CH2:32][CH:33]3[CH2:34][CH:35]([CH2:45][C:46](=[O:47])[O:48][C:49]([CH3:50])([CH3:51])[CH3:52])[O:36][B:37]([c:39]4[cH:40][cH:41][cH:42][cH:43][cH:44]4)[O:38]3)[c:10]([CH:28]([CH3:29])[CH3:30])[c:11]([C:19]([NH:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)=[O:60])[c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:6][cH:7]1Participants
10
Sources & evidence
- ORD record
- ord-c05900c6cbde45cd8269e2e44899dbce
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (10/10)
Reaction notes
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