Acetate → HCID 178466411, compound
Reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([O:41][CH2:42][CH3:43])[c:8]([C:11]2=[N:15][C:14]([CH3:16])([c:17]3[cH:18][cH:19][c:20]([Cl:23])[cH:21][cH:22]3)[C:13]([CH3:24])([c:25]3[cH:26][cH:27][c:28]([Cl:31])[cH:29][cH:30]3)[N:12]2[C:32](=[O:33])[N:34]2[CH2:35][CH2:36][C:37](=[O:40])[CH2:38][CH2:39]2)[cH:9][n:10]1.[C:57]([O:58][BH-:59]([O:60][C:61](=[O:62])[CH3:63])[O:64][C:65](=[O:66])[CH3:67])(=[O:68])[CH3:69].[C:71](=[O:72])([OH:73])[O-:74].[CH3:45][S:46](=[O:47])(=[O:48])[CH2:49][CH2:50][NH2:51].[CH3:53][C:54](=[O:55])[O-:56].[Cl:76][CH2:77][Cl:78].[ClH:44].[Na+:52].[Na+:70].[Na+:75]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([O:41][CH2:42][CH3:43])[c:8]([C:11]2=[N:15][C:14]([CH3:16])([c:17]3[cH:18][cH:19][c:20]([Cl:23])[cH:21][cH:22]3)[C:13]([CH3:24])([c:25]3[cH:26][cH:27][c:28]([Cl:31])[cH:29][cH:30]3)[N:12]2[C:32](=[O:33])[N:34]2[CH2:35][CH2:36][CH:37]([NH:51][CH2:50][CH2:49][S:46]([CH3:45])(=[O:47])=[O:48])[CH2:38][CH2:39]2)[cH:9][n:10]1Participants
9
Sources & evidence
- ORD record
- ord-fbf8635b8b2b409aad9e9f3f05273656
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaction notes
Loading…