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RO6

概要
表記:3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
組成式:C18 H20 Cl N5 O2
電荷:0
化学式量:373.837 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.043-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits1.5.03-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04Clc1ccccc1N3C(=O)Nc2nc(ncc2C3)NC4CCC(O)CC4
SMILES_CANONICALCACTVS3.341O[C@@H]1CC[C@H](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl
SMILESCACTVS3.341O[CH]1CC[CH](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)N2Cc3cnc(nc3NC2=O)NC4CCC(CC4)O)Cl
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)N2Cc3cnc(nc3NC2=O)NC4CCC(CC4)O)Cl
InChIInChI1.03InChI=1S/C18H20ClN5O2/c19-14-3-1-2-4-15(14)24-10-11-9-20-17(22-16(11)23-18(24)26)21-12-5-7-13(25)8-6-12/h1-4,9,12-13,25H,5-8,10H2,(H2,20,21,22,23,26)/t12-,13-
InChIKeyInChI1.03NSHBSERFNQQOCC-JOCQHMNTSA-N

220113

件を2024-05-22に公開中

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