Toluene → HCID 178436352, 화합물

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[CH2:1]([CH3:2])[CH:3]1[C:4](=[O:23])[O:5][CH:6]([CH:8]2[N:9]([S:11](=[O:12])(=[O:13])[c:14]3[c:15]([N+:20](=[O:21])[O-:22])[cH:16][cH:17][cH:18][cH:19]3)[CH2:10]2)[CH2:7]1.[CH3:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[Cl:24][c:25]1[c:26]([N:31]2[C:32](=[O:39])[CH2:33][NH:34][C:35]([CH3:37])([CH3:38])[CH2:36]2)[cH:27][cH:28][cH:29][cH:30]1>>[CH2:1]([CH3:2])[CH:3]1[C:4](=[O:23])[O:5][CH:6]([CH:8]([NH:9][S:11](=[O:12])(=[O:13])[c:14]2[c:15]([N+:20](=[O:21])[O-:22])[cH:16][cH:17][cH:18][cH:19]2)[CH2:10][N:34]2[CH2:33][C:32](=[O:39])[N:31]([c:26]3[c:25]([Cl:24])[cH:30][cH:29][cH:28][cH:27]3)[CH2:36][C:35]2([CH3:37])[CH3:38])[CH2:7]1

참가 물질

반응물 3

HCID 1140Toluene

HCID 666457101-(2-Chlorophenyl)-5,5-dimethylpiperazin-2-one

HCID 178435551HCID 178435551, 화합물

생성물 1

HCID 178436352HCID 178436352, 화합물

출처 및 근거

ORD 기록: ord-4e48d0bbc643480182ea2f8a6856e7bf
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

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