HCID 19962312, compound → 4-[(7,8-Dihydro-8,8-dimethyl-5-benzylthionaphth-3-yl)ethynyl]benzoic acid
Reaction equation
[CH3:1][C:2]1([CH3:3])[c:4]2[cH:5][cH:6][c:7]([C:8]#[C:9][c:10]3[cH:11][cH:12][c:13]([C:14]([OH:15])=[O:16])[cH:17][cH:18]3)[cH:19][c:20]2[C:21]([S:22][CH2:23][CH3:24])=[CH:25][CH2:26]1.[CH3:27][C:28]1([CH3:59])[CH2:29][CH:30]=[C:31]([S:51][CH2:52][c:53]2[cH:54][cH:55][cH:56][cH:57][cH:58]2)[c:32]2[cH:33][c:34]([C:38]#[C:39][c:40]3[cH:41][cH:42][c:43]([C:44](=[O:45])[O:46][CH2:47][CH3:48])[cH:49][cH:50]3)[cH:35][cH:36][c:37]21>>[CH3:27][C:28]1([CH3:59])[CH2:29][CH:30]=[C:31]([S:51][CH2:52][c:53]2[cH:54][cH:55][cH:56][cH:57][cH:58]2)[c:32]2[cH:33][c:34]([C:38]#[C:39][c:40]3[cH:41][cH:42][c:43]([C:44](=[O:45])[OH:46])[cH:49][cH:50]3)[cH:35][cH:36][c:37]21Participants
3
Sources & evidence
- ORD record
- ord-30ba3751462f4e4a99e5e5a5cdbddb40
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (4/10)
Reaction notes
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