HRID2346102

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID6422

未命名化合物

反应SMILES：CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(C(=O)NCc2cccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc1

HCID57813354

未命名化合物

PRODUCTS

产物

反应SMILES：CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)cc1

HCID57813557

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-e709bd7dc8b54f8fbca6f4f5177bbd35
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应SMILES

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