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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Water → 4-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(2-dimethylamino-ethyl)-benzamide

HRID 1233057
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HRID 1233057 반응식
[CH:50]([OH:51])([CH3:52])[CH3:53].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:22]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1)[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12].[NH2:35][c:36]1[cH:37][cH:38][c:39]([C:40](=[O:41])[NH:42][CH2:43][CH2:44][N:45]([CH3:46])[CH3:47])[cH:48][cH:49]1.[OH2:23].[c:24]1([CH3:25])[c:26]([S:27]([OH:28])(=[O:29])=[O:30])[cH:31][cH:32][cH:33][cH:34]1>>[c:2]1([NH:35][c:36]2[cH:37][cH:38][c:39]([C:40](=[O:41])[NH:42][CH2:43][CH2:44][N:45]([CH3:46])[CH3:47])[cH:48][cH:49]2)[n:3][cH:4][c:5]2[c:6]([n:22]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1)[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12]
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반응물 5

HCID 962WaterHCID 3776IsopropanolHCID 69252-Methylbenzenesulfonic acidHCID 4282144-amino-N-(2-(dimethylamino)ethyl)benzamideHCID 579555542-Chloro-9-cyclohexyl-7,7-difluoro-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

생성물 1

HCID 58015134
4-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(2-dimethylamino-ethyl)-benzamide

출처 및 근거

ORD 기록
ord-1b6abfb440c441929d9f138818062d61
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI
10.1039/C8SC04228D

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