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35V

概要
表記:4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
組成式:C19 H25 N O5 S
電荷:0
化学式量:379.471 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-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
OpenEye OEToolkits1.7.64-[(1R)-2-[2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethylamino]-1-oxidanyl-ethyl]benzene-1,2-diol

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(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
InChIInChI1.03InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1
InChIKeyInChI1.03ABMSPPLJHILUDP-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS
SMILESCACTVS3.385COc1cc(CCNC[CH](O)c2ccc(O)c(O)c2)ccc1OCCS
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)O)O
SMILESOpenEye OEToolkits1.7.6COc1cc(ccc1OCCS)CCNCC(c2ccc(c(c2)O)O)O

221051

件を2024-06-12に公開中

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