Acetone → HCID 178429180, compound

HRID 1216392Notes

Reaction equation

[CH3:76][CH2:77][O:78][C:79](=[O:80])[CH3:81].[CH3:82][C:83](=[O:84])[CH3:85].[ClH:75].[c:1]1([CH:7]([c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[O:14][C:15](=[O:16])[C:17]2=[C:24]([CH2:25][S:26][c:27]3[n:28][n:29]4[c:30]([n:31][c:32]([CH3:36])[cH:33][c:34]4=[O:35])[s:37]3)[CH2:23][S:22][CH:21]3[N:18]2[C:19](=[O:74])[CH:20]3[NH:38][C:39]([C:40](=[N:41][O:42][C:43]([O:44][CH3:45])([CH3:46])[CH3:47])[c:48]2[n:49][c:50]([NH:53][C:54]([c:55]3[cH:56][cH:57][cH:58][cH:59][cH:60]3)([c:61]3[cH:62][cH:63][cH:64][cH:65][cH:66]3)[c:67]3[cH:68][cH:69][cH:70][cH:71][cH:72]3)[s:51][cH:52]2)=[O:73])[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1([CH:7]([c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[O:14][C:15](=[O:16])[C:17]2=[C:24]([CH2:25][S:26][c:27]3[n:28][n:29]4[c:30]([n:31][c:32]([CH3:36])[cH:33][c:34]4=[O:35])[s:37]3)[CH2:23][S:22][CH:21]3[N:18]2[C:19](=[O:74])[CH:20]3[NH:38][C:39]([C:40](=[N:41][OH:42])[c:48]2[n:49][c:50]([NH:53][C:54]([c:55]3[cH:56][cH:57][cH:58][cH:59][cH:60]3)([c:61]3[cH:62][cH:63][cH:64][cH:65][cH:66]3)[c:67]3[cH:68][cH:69][cH:70][cH:71][cH:72]3)[s:51][cH:52]2)=[O:73])[cH:2][cH:3][cH:4][cH:5][cH:6]1

Participants

Reactant 4

HCID 180Acetone

HCID 313Hydrochloric Acid

HCID 8857Ethyl Acetate

HCID 178495571HCID 178495571, compound

Product 1

HCID 178429180HCID 178429180, compound

Sources & evidence

ORD record: ord-0fc5a69b1dd443278b94a78f2513ccc4
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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