Acetic Acid → HCID 178458599, compound

HRID 205354Notes

Reaction equation

HRID 205354 reaction equation
[C:64]([OH:65])(=[O:66])[CH3:67].[CH:33]([O:34][c:35]1[cH:36][cH:37][n:38][c:39]2[c:40]1[n:41][c:42]([CH:43]=[C:44]1[S:45][C:46]([NH:47][CH:48]3[CH2:49][CH:50]3[c:51]3[cH:52][cH:53][cH:54][cH:55][cH:56]3)=[N:57][C:58]1=[O:59])[cH:60][cH:61]2)([CH3:62])[CH3:63].[Cl:1][c:2]1[c:3]([CH2:4][NH:5][C:6]2=[N:10][C:9](=[O:11])[C:8](=[CH:12][c:13]3[n:14][c:15]4[c:16]([O:25][CH:26]([CH3:27])[CH3:28])[c:17]([C:23]#[N:24])[cH:18][n:19][c:20]4[cH:21][cH:22]3)[S:7]2)[cH:29][cH:30][cH:31][cH:32]1.[OH2:68]>>[Cl:1][c:2]1[c:3]([CH2:4][NH:5][C:6]2=[N:10][C:9](=[O:11])[C:8](=[CH:12][c:13]3[n:14][c:15]4[c:16]([O:25][CH:26]([CH3:27])[CH3:28])[cH:17][cH:18][n:19][c:20]4[cH:21][cH:22]3)[S:7]2)[cH:29][cH:30][cH:31][cH:32]1

Participants

5

Reactant 4

HCID 176Acetic AcidHCID 962WaterHCID 178458598HCID 178458598, compoundHCID 178458708HCID 178458708, compound

Product 1

HCID 178458599HCID 178458599, compound

Sources & evidence

ORD record
ord-4f31e3f638e1436ca027a066251cf8f0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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