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Standardize SMILES of mobley_3323117 in database.txt #57

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Standardize SMILES of mobley_3323117 in database.txt #57

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2 changes: 1 addition & 1 deletion database.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -206,7 +206,7 @@ mobley_3269565; CC(C)OC; 2-methoxypropane; -2.01; 0.60; -0.66; 0.02; 10.1021/ct0
mobley_3269819; c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene; -3.17; 0.10; -0.82; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.
mobley_3274817; CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]; 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate; -6.23; 1.93; -5.38; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value. Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization.
mobley_3318135; CCCCC(=O)CCCC; nonan-5-one; -2.64; 0.60; -2.36; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.
mobley_3323117; C1CC[S+2](C1)([O-])[O-]; sulfolane; -8.61; 0.31; -9.62; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.
mobley_3323117; C1CCS(C1)(=O)=O; sulfolane; -8.61; 0.31; -9.62; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.
mobley_3325209; COC(c1ccccc1)(OC)OC; trimethoxymethylbenzene; -4.04; 0.60; -5.56; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.
mobley_3359593; CCCc1ccc(c(c1)OC)O; 4-propylguaiacol; -5.26; 0.18; -4.13; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.
mobley_3370989; CC(F)F; 1,1-difluoroethane; -0.11; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.
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