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概要配置情報関連するPDBエントリー

AV3

概要
表記:4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline
別名:Cediranib
組成式:C25 H27 F N4 O3
電荷:0
化学式量:450.505 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline
OpenEye OEToolkits2.0.64-[(4-fluoranyl-2-methyl-3~{H}-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c12CC(C)=Nc1ccc(c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5
InChIInChI1.03InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,13-15H,3-5,8-12H2,1-2H3
InChIKeyInChI1.03ZOVVOYNGCNKFNN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2c(Oc3ccc4N=C(C)Cc4c3F)ncnc2cc1OCCCN5CCCC5
SMILESCACTVS3.385COc1cc2c(Oc3ccc4N=C(C)Cc4c3F)ncnc2cc1OCCCN5CCCC5
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=Nc2ccc(c(c2C1)F)Oc3c4cc(c(cc4ncn3)OCCCN5CCCC5)OC
SMILESOpenEye OEToolkits2.0.6CC1=Nc2ccc(c(c2C1)F)Oc3c4cc(c(cc4ncn3)OCCCN5CCCC5)OC

224931

件を2024-09-11に公開中

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