Toluene → HCID 57747299, compound
Reaction equation
[C:88](=[O:89])([O-:90])[O-:91].[CH3:94][c:95]1[cH:96][cH:97][cH:98][cH:99][cH:100]1.[Cl:1][c:2]1[n:3][c:4]([O:20][c:21]2[cH:22][cH:23][c:24](-[c:27]3[cH:28][cH:29][n:30][cH:31][cH:32]3)[cH:25][cH:26]2)[c:5]2[n:6]([CH2:11][c:12]3[cH:13][cH:14][c:15]([O:18][CH3:19])[cH:16][cH:17]3)[cH:7][n:8][c:9]2[n:10]1.[Cs+:92].[Cs+:93].[NH2:33][c:34]1[cH:35][cH:36][c:37]([C:38]#[N:39])[cH:40][cH:41]1.[cH:42]1[cH:43][cH:44][c:45]([P:46]([c:47]2[cH:48][cH:49][c:50]3[c:51]([cH:52][cH:53][cH:54][cH:55]3)[c:56]2-[c:57]2[c:58]3[c:59]([cH:60][cH:61][cH:62][cH:63]3)[cH:64][cH:65][c:66]2[P:67]([c:68]2[cH:69][cH:70][cH:71][cH:72][cH:73]2)[c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)[c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[cH:86][cH:87]1>>[c:2]1([NH:33][c:34]2[cH:35][cH:36][c:37]([C:38]#[N:39])[cH:40][cH:41]2)[n:3][c:4]([O:20][c:21]2[cH:22][cH:23][c:24](-[c:27]3[cH:28][cH:29][n:30][cH:31][cH:32]3)[cH:25][cH:26]2)[c:5]2[n:6]([CH2:11][c:12]3[cH:13][cH:14][c:15]([O:18][CH3:19])[cH:16][cH:17]3)[cH:7][n:8][c:9]2[n:10]1Participants
7
Sources & evidence
- ORD record
- ord-b4e49a2d5a5349dc8823b41d47d9e0e2
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
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