HRID158557

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID418932

4-[2-(DIETHYLAMINO)ETHOXY]ANILINE

C12H20N2O

结构：CC(C)(C)NC(=O)Nc1nc2nc(S(C)(=O)=O)ncc2cc1-c1c(Cl)ccc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl

HCID59860295

未命名化合物

PRODUCTS

生成物

结构：CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)ccc(NC(=O)c5cccc(C(F)(F)F)c5)c4Cl)c(NC(=O)NC(C)(C)C)nc3n2)cc1

HCID16042219

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9a83d732ca9c421d978ae5505e7540be
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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