Water → HCID 59451614, compound

HRID 1540038Notes

Reaction equation

HRID 1540038 reaction equation
[CH3:45][S:46][CH2:47][CH2:48][O:49][c:50]1[cH:51][c:52]2[cH:53][c:54]([C:59](=[O:60])[OH:61])[nH:55][c:56]2[cH:57][cH:58]1.[CH3:77][CH2:78][O:79][C:80]([CH3:81])=[O:82].[CH:62]([N:63]([CH2:64][CH3:65])[CH:66]([CH3:67])[CH3:68])([CH3:69])[CH3:70].[NH2:25][CH2:26][c:27]1[c:28]([F:44])[c:29]([O:34][c:35]2[cH:36][c:37]([C:38]#[N:39])[cH:40][c:41]([Cl:43])[cH:42]2)[c:30]([Cl:33])[cH:31][cH:32]1.[O:71]=[CH:72][N:73]([CH3:74])[CH3:75].[OH2:76].[P-:1]([F:2])([F:3])([F:4])([F:5])([F:6])[F:7].[n:8]1([O:9][C:10]([N:11]([CH3:12])[CH3:13])=[N+:14]([CH3:15])[CH3:16])[c:17]2[n:18][cH:19][cH:20][cH:21][c:22]2[n:23][n:24]1>>[NH:25]([CH2:26][c:27]1[c:28]([F:44])[c:29]([O:34][c:35]2[cH:36][c:37]([C:38]#[N:39])[cH:40][c:41]([Cl:43])[cH:42]2)[c:30]([Cl:33])[cH:31][cH:32]1)[C:59]([c:54]1[cH:53][c:52]2[cH:51][c:50]([O:49][CH2:48][CH2:47][S:46][CH3:45])[cH:58][cH:57][c:56]2[nH:55]1)=[O:60]

Participants

9

Reactant 8

HCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 594513923-{[3-(Aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-chlorobenzonitrileHCID 68480834HCID 68480834, compound

Product 1

HCID 59451614HCID 59451614, compound

Sources & evidence

ORD record
ord-de16e609dc144c28a57cdf6d3233170c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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