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概要配置情報関連するPDBエントリー

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概要
表記:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
組成式:C21 H31 N5 O2
電荷:0
化学式量:385.503 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
OpenEye OEToolkits1.7.61-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(2-morpholin-4-ylethyl)urea

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
InChIInChI1.03InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
InChIKeyInChI1.03WTTXDKWUUKCBRY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
SMILESCACTVS3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3

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件を2024-07-10に公開中

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