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概要配置情報関連するPDBエントリー

WRA

概要
表記:6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE
別名:4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE
組成式:C14 H18 Cl3 N5 O2
電荷:0
化学式量:394.684 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits1.5.06,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Clc2cc(OCCCON1C(=NC(=NC1(C)C)N)N)c(Cl)cc2Cl
SMILES_CANONICALCACTVS3.341CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl
SMILESCACTVS3.341CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C
SMILESOpenEye OEToolkits1.5.0CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C
InChIInChI1.03InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
InChIKeyInChI1.03MJZJYWCQPMNPRM-UHFFFAOYSA-N

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件を2024-07-17に公開中

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