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概要配置情報関連するPDBエントリー

KFK

概要
表記:1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
組成式:C25 H29 F2 N5 O
電荷:0
化学式量:453.527 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-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
OpenEye OEToolkits1.7.61-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-N,N-dimethyl-methanamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C
InChIInChI1.03InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3
InChIKeyInChI1.03SOXNKJCQBRQUMS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C
SMILESCACTVS3.385CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c(c3)c(nn4C)CN(C)C
SMILESOpenEye OEToolkits1.7.6Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c(c3)c(nn4C)CN(C)C

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件を2024-08-14に公開中

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