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Experiment Number (900 series refer to external references)sample or citationrefsolutesolute SMILESsolventsolvent SMILESconcentration (M)wiki pagegONSnotesidentifiersolute typesolubility - solute mass (g)solvent mass (g)solvent density (g/ml)solute density (g/ml) - from ChemSpider predictionsolvent volume (ml)solute volume (ml)total vol. (ml)solute MWmoles solutecalculated concentration (M)- assumes no expansion or contraction upon mixingcalc. conc. (M) from g/100mlliquid at room temp (y/n)solute reacts with solventcsidTRUEsolubility g/l calculated conc in moles/litersolubility mole fractionsolvent MW (g/mol)
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11-http://en.cnki.com.cn/Article_en/CJFDTOTAL-GXHX200906002.htmartemether[C@]123OO[C@]4(O[C@H]1O[C@H](OC)[C@@H]([C@@H]2CC[C@H]([C@@H]3CC4)C)C)C1-propanolC(CC)O1.0465438REF25CREF1-1-non-Ugi relatedn62138FALSE
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12-http://en.cnki.com.cn/Article_en/CJFDTOTAL-GXHX200906002.htmartemether[C@]123OO[C@]4(O[C@H]1O[C@H](OC)[C@@H]([C@@H]2CC[C@H]([C@@H]3CC4)C)C)C2-propanolCC(C)O0.7388319132REF25CREF1-2-non-Ugi relatedn62138FALSE
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13-http://en.cnki.com.cn/Article_en/CJFDTOTAL-GXHX200906002.htmartemether[C@]123OO[C@]4(O[C@H]1O[C@H](OC)[C@@H]([C@@H]2CC[C@H]([C@@H]3CC4)C)C)CacetoneCC(=O)C1.992794334REF25CREF1-3-non-Ugi relatedn62138FALSE
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14-http://en.cnki.com.cn/Article_en/CJFDTOTAL-GXHX200906002.htmartemether[C@]123OO[C@]4(O[C@H]1O[C@H](OC)[C@@H]([C@@H]2CC[C@H]([C@@H]3CC4)C)C)Cethyl acetateC(C)(=O)OCC2.052376209REF25CREF1-4-non-Ugi relatedn62138FALSE
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15-http://en.cnki.com.cn/Article_en/CJFDTOTAL-GXHX200906002.htmartemether[C@]123OO[C@]4(O[C@H]1O[C@H](OC)[C@@H]([C@@H]2CC[C@H]([C@@H]3CC4)C)C)CN,N-dimethylformamideCN(C=O)C1.493221769REF25CREF1-5-non-Ugi relatedn62138FALSE
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1K. Guo. Co-Crystallization in the Caffeine/Maleic Acid System: Lessons from Phase Equilibria (2009)http://pubs.acs.org/doi/pdf/10.1021/cg900885ncaffeineCn1cnc2c1c(=O)n(c(=O)n2C)CacetoneCC(=O)C0.061REF25CREF1-K. Guo. Co-Crystallization in the Caffeine/Maleic Acid System: Lessons from Phase Equilibria (2009)non-Ugi relatedn2424FALSE
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1K. Guo. Co-Crystallization in the Caffeine/Maleic Acid System: Lessons from Phase Equilibria (2009)http://pubs.acs.org/doi/pdf/10.1021/cg900885ncaffeineCn1cnc2c1c(=O)n(c(=O)n2C)CmethanolCO0.05REF25CREF1-K. Guo. Co-Crystallization in the Caffeine/Maleic Acid System: Lessons from Phase Equilibria (2009)non-Ugi relatedn2424FALSE
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1K. Guo. Co-Crystallization in the Caffeine/Maleic Acid System: Lessons from Phase Equilibria (2009)http://pubs.acs.org/doi/pdf/10.1021/cg900885ncaffeine DONOTUSECn1cnc2c1c(=O)n(c(=O)n2C)CethanolCCO0.06REF25CREF1-K. Guo. Co-Crystallization in the Caffeine/Maleic Acid System: Lessons from Phase Equilibria (2009)non-Ugi relatedDONOTUSE2424FALSE
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11-http://onschallenge.wikispaces.com/JennyHale-1D-glucoseO[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)COethanolOCC0.001ONSCONSC1-1-non-Ugi relatedn5589FALSE
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15-http://onschallenge.wikispaces.com/JennyHale-1D-glucoseO[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)COmethanolOC0.024ONSCONSC1-5-non-Ugi relatedn5589FALSE
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19-http://onschallenge.wikispaces.com/JennyHale-1D-glucoseO[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)COTHFO1CCCC10.002ONSCONSC1-9-non-Ugi relatedn5589FALSE
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12-http://onschallenge.wikispaces.com/JennyHale-1D-mannitolO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)COethanolOCC0.011ONSCONSC1-2-non-Ugi relatedn6015FALSE
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16-http://onschallenge.wikispaces.com/JennyHale-1D-mannitolO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)COmethanolOC0.005ONSCYESONSC1-6-non-Ugi relatedn6015FALSE
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110-http://onschallenge.wikispaces.com/JennyHale-1D-mannitolO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)COTHFO1CCCC10.011ONSCONSC1-10-non-Ugi relatedn6015FALSE
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12-http://pubs.acs.org/doi/pdf/10.1021/ja01333a011salicylic acidO=C(O)c1ccccc1Oethanol/water(20:80)volCCO0.039REF25CREF1-2-carboxylic acidn331FALSE
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13-http://pubs.acs.org/doi/pdf/10.1021/ja01333a011salicylic acidO=C(O)c1ccccc1Oethanol/water(40:60)volCCO0.329REF25CREF1-3-carboxylic acidn331FALSE
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14-http://pubs.acs.org/doi/pdf/10.1021/ja01333a011salicylic acidO=C(O)c1ccccc1Oethanol/water(60:40)volCCO1.063REF25CREF1-4-carboxylic acidn331FALSE
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15-http://pubs.acs.org/doi/pdf/10.1021/ja01333a011salicylic acidO=C(O)c1ccccc1Oethanol/water(80:20)volCCO1.802REF25CREF1-5-carboxylic acidn331FALSE
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16-http://pubs.acs.org/doi/pdf/10.1021/ja01333a011salicylic acidO=C(O)c1ccccc1Oethanol/water(90:10)volCCO2.192REF25CREF1-6-carboxylic acidn331FALSE
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11-http://pubs.acs.org/doi/pdf/10.1021/ja01333a011salicylic acidO=C(O)c1ccccc1OwaterO0.015REF25CREF1-1-carboxylic acidn331FALSE
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13-http://onschallenge.wikispaces.com/JennyHale-1sodium chlorideCl[Na]ethanolOCC0.000ONSCONSC1-3-non-Ugi relatedn5044FALSE
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111-http://onschallenge.wikispaces.com/JennyHale-1sodium chlorideCl[Na]THFO1CCCC10.003ONSCONSC1-11-non-Ugi relatedn5044FALSE
24
17-http://onschallenge.wikispaces.com/JennyHale-1sodium chloride DONOTUSECl[Na]methanolOC0.007ONSCprobably mixing problem leading to low valueONSC1-7-non-Ugi relatedDONOTUSE5044FALSE
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112-http://onschallenge.wikispaces.com/JennyHale-1vanillinOc1ccc(cc1OC)C=O THFO1CCCC13.298ONSCONSC1-12-aldehyden13860434FALSE
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14-http://onschallenge.wikispaces.com/JennyHale-1vanillin DONOTUSEOc1ccc(cc1OC)C=O ethanolOCC2.237ONSClow value due to insufficient mixing?ONSC1-4-aldehydeDONOTUSE13860434FALSE
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18-http://onschallenge.wikispaces.com/JennyHale-1vanillin DONOTUSEOc1ccc(cc1OC)C=O methanolOC3.197ONSClow value due to insufficient mixing?ONSC1-8-aldehydeDONOTUSE13860434FALSE
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23-http://onschallenge.wikispaces.com/JennyHale-22-oxopentanedioic acid DONOTUSEO=C(O)C(=O)CCC(=O)OethanolOCC0.888ONSCinsufficient mixingONSC2-3-carboxylic acidDONOTUSE50FALSE
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28-http://onschallenge.wikispaces.com/JennyHale-22-oxopentanedioic acid DONOTUSEO=C(O)C(=O)CCC(=O)OmethanolOC2.482ONSCinsufficient mixingONSC2-8-carboxylic acidDONOTUSE50FALSE
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213-http://onschallenge.wikispaces.com/JennyHale-22-oxopentanedioic acid DONOTUSEO=C(O)C(=O)CCC(=O)OTHFO1CCCC11.546ONSCinsufficient mixingONSC2-13-carboxylic acidDONOTUSE50FALSE
31
25-http://onschallenge.wikispaces.com/JennyHale-24-methylbenzoic acidO=C(O)c1ccc(cc1)CethanolOCC0.755ONSCONSC2-5-carboxylic acidn7190FALSE
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210-http://onschallenge.wikispaces.com/JennyHale-24-methylbenzoic acidO=C(O)c1ccc(cc1)CmethanolOC0.723ONSCONSC2-10-carboxylic acidn7190FALSE
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215-http://onschallenge.wikispaces.com/JennyHale-24-methylbenzoic acidO=C(O)c1ccc(cc1)CTHFO1CCCC11.465ONSCONSC2-15-carboxylic acidn7190FALSE
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22-http://onschallenge.wikispaces.com/JennyHale-2citric acid monohydrateO=C(O)CC(O)(C(=O)O)CC(=O)OethanolOCC1.776ONSCONSC2-2-carboxylic acidn305FALSE
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27-http://onschallenge.wikispaces.com/JennyHale-2citric acid monohydrateO=C(O)CC(O)(C(=O)O)CC(=O)OmethanolOC2.267ONSCONSC2-7-carboxylic acidn305FALSE
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212-http://onschallenge.wikispaces.com/JennyHale-2citric acid monohydrateO=C(O)CC(O)(C(=O)O)CC(=O)OTHFO1CCCC11.524ONSCONSC2-12-carboxylic acidn305FALSE
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21-http://onschallenge.wikispaces.com/JennyHale-2octanoic acid DONOTUSECCCCCCCC(=O)OethanolOCC0.080ONSCNa salt and mix time not recONSC2-1-carboxylic acidDONOTUSE370FALSE
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26-http://onschallenge.wikispaces.com/JennyHale-2octanoic acid DONOTUSECCCCCCCC(=O)OmethanolOC0.634ONSCNa salt and mix time not recONSC2-6-carboxylic acidDONOTUSE370FALSE
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211-http://onschallenge.wikispaces.com/JennyHale-2octanoic acid DONOTUSECCCCCCCC(=O)OTHFO1CCCC10.007ONSCNa salt and mix time not recONSC2-11-carboxylic acidDONOTUSE370FALSE
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214-http://onschallenge.wikispaces.com/JennyHale-2sinapic acidO=C(O)\C=C\c1cc(OC)c(O)c(OC)c1THFO1CCCC10.442ONSCONSC2-14-carboxylic acidn553361FALSE
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24-http://onschallenge.wikispaces.com/JennyHale-2sinapic acid DONOTUSEO=C(O)\C=C\c1cc(OC)c(O)c(OC)c1ethanolOCC0.080ONSCmuch higher values reported later with better mixingONSC2-4-carboxylic acidDONOTUSE553361FALSE
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29-http://onschallenge.wikispaces.com/JennyHale-2sinapic acid DONOTUSEO=C(O)\C=C\c1cc(OC)c(O)c(OC)c1methanolOC0.111ONSCmuch higher values reported later with better mixingONSC2-9-carboxylic acidDONOTUSE553361FALSE
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34-http://onschallenge.wikispaces.com/JennyHale+32-(4-hydroxyphenyl-azo)benzoic acidOc2ccc(N=Nc1ccccc1C(O)=O)cc2ethanolOCC0.037ONSCONSC3-4-carboxylic acidn10644751FALSE
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38-http://onschallenge.wikispaces.com/JennyHale+32-(4-hydroxyphenyl-azo)benzoic acidOc2ccc(N=Nc1ccccc1C(O)=O)cc2methanolOC0.067ONSCONSC3-8-carboxylic acidn10644751FALSE
45
312-http://onschallenge.wikispaces.com/JennyHale+32-(4-hydroxyphenyl-azo)benzoic acidOc2ccc(N=Nc1ccccc1C(O)=O)cc2THFO1CCCC10.546ONSCONSC3-12-carboxylic acidn10644751FALSE
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33-http://onschallenge.wikispaces.com/JennyHale+34-dimethylamino cinnamaldehydeO=CC=Cc1ccc(N(C)C)cc1 ethanolOCC0.055ONSCONSC3-3-aldehyden4447567FALSE
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37-http://onschallenge.wikispaces.com/JennyHale+34-dimethylamino cinnamaldehydeO=CC=Cc1ccc(N(C)C)cc1 methanolOC0.074ONSCONSC3-7-aldehyden4447567FALSE
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311-http://onschallenge.wikispaces.com/JennyHale+34-dimethylamino cinnamaldehydeO=CC=Cc1ccc(N(C)C)cc1 THFO1CCCC10.417ONSCONSC3-11-aldehyden4447567FALSE
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32-http://onschallenge.wikispaces.com/JennyHale+38-bromooctanoic acidBrCCCCCCCC(=O)O ethanolOCC3.754ONSCONSC3-2-carboxylic acidn477171FALSE
50
36-http://onschallenge.wikispaces.com/JennyHale+38-bromooctanoic acidBrCCCCCCCC(=O)O methanolOC3.279ONSCONSC3-6-carboxylic acidn477171FALSE
51
310-http://onschallenge.wikispaces.com/JennyHale+38-bromooctanoic acidBrCCCCCCCC(=O)O THFO1CCCC13.560ONSCONSC3-10-carboxylic acidn477171FALSE
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31-http://onschallenge.wikispaces.com/JennyHale+3benzotriazole-5-carboxylic acidO=C(O)c1ccc2nnnc2c1 ethanolOCC0.027ONSCONSC3-1-carboxylic acidn65749FALSE
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35-http://onschallenge.wikispaces.com/JennyHale+3benzotriazole-5-carboxylic acidO=C(O)c1ccc2nnnc2c1 methanolOC0.032ONSCONSC3-5-carboxylic acidn65749FALSE
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39-http://onschallenge.wikispaces.com/JennyHale+3benzotriazole-5-carboxylic acidO=C(O)c1ccc2nnnc2c1 THFO1CCCC10.023ONSCONSC3-9-carboxylic acidn65749FALSE
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42ahttp://onschallenge.wikispaces.com/Exp0044-chlorophenylacetic acidClc1ccc(cc1)CC(=O)O acetonitrileN#CC1.290ONSCONSC4-2acarboxylic acidn15093FALSE
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42bhttp://onschallenge.wikispaces.com/Exp0044-chlorophenylacetic acidClc1ccc(cc1)CC(=O)O acetonitrileN#CC1.320ONSCONSC4-2bcarboxylic acidn15093FALSE
57
41ahttp://onschallenge.wikispaces.com/Exp004phenanthrene-9-carboxaldehydeO=Cc2cc3c(c1c2cccc1)cccc3acetonitrileN#CC0.185ONSCONSC4-1aaldehyden70806FALSE
58
41bhttp://onschallenge.wikispaces.com/Exp004phenanthrene-9-carboxaldehydeO=Cc2cc3c(c1c2cccc1)cccc3acetonitrileN#CC0.186ONSCONSC4-1baldehyden70806FALSE
59
43ahttp://onschallenge.wikispaces.com/Exp004vanillinOc1ccc(cc1OC)C=O acetonitrileN#CC2.340ONSCONSC4-3aaldehyden13860434FALSE
60
43chttp://onschallenge.wikispaces.com/Exp004vanillinOc1ccc(cc1OC)C=O acetonitrileN#CC2.380ONSCONSC4-3caldehyden13860434FALSE
61
51ahttp://onschallenge.wikispaces.com/Exp005benzoic acidc1ccccc1C(=O)OmethanolOC2.988ONSCONSC5-1acarboxylic acidn238FALSE
62
51bhttp://onschallenge.wikispaces.com/Exp005benzoic acidc1ccccc1C(=O)OmethanolOC2.957ONSCONSC5-1bcarboxylic acidn238FALSE
63
77ahttp://onschallenge.wikispaces.com/Exp0074-chlorobenzaldehydeO=Cc1ccc(Cl)cc1acetonitrileN#CC5.545ONSCONSC7-7aaldehyden21106019FALSE
64
77bhttp://onschallenge.wikispaces.com/Exp0074-chlorobenzaldehydeO=Cc1ccc(Cl)cc1acetonitrileN#CC5.625ONSCONSC7-7baldehyden21106019FALSE
65
73ahttp://onschallenge.wikispaces.com/Exp0074-chlorobenzaldehydeO=Cc1ccc(Cl)cc1ethanolOCC2.938ONSCONSC7-3aaldehyden21106019FALSE
66
73bhttp://onschallenge.wikispaces.com/Exp0074-chlorobenzaldehydeO=Cc1ccc(Cl)cc1ethanolOCC2.678ONSCONSC7-3baldehyden21106019FALSE
67
73-http://onschallenge.wikispaces.com/Exp0334-chlorobenzaldehydeO=Cc1ccc(Cl)cc1methanolOC3.550ONSCONS33-3-aldehyden21106019FALSE
68
75ahttp://onschallenge.wikispaces.com/Exp0074-chlorobenzaldehydeO=Cc1ccc(Cl)cc1THFO1CCCC15.216ONSCONSC7-5aaldehyden21106019FALSE
69
75bhttp://onschallenge.wikispaces.com/Exp0074-chlorobenzaldehydeO=Cc1ccc(Cl)cc1THFO1CCCC15.350ONSCONSC7-5baldehyden21106019FALSE
70
76ahttp://onschallenge.wikispaces.com/Exp007benzoic acidO=C(O)c1ccccc1acetonitrileN#CC0.742ONSCONSC7-6acarboxylic acidn238FALSE
71
76bhttp://onschallenge.wikispaces.com/Exp007benzoic acidO=C(O)c1ccccc1acetonitrileN#CC0.772ONSCONSC7-6bcarboxylic acidn238FALSE
72
72ahttp://onschallenge.wikispaces.com/Exp007benzoic acidc1ccccc1C(=O)OethanolOCC2.437ONSCONSC7-2acarboxylic acidn238FALSE
73
72bhttp://onschallenge.wikispaces.com/Exp007benzoic acidc1ccccc1C(=O)OethanolOCC2.434ONSCONSC7-2bcarboxylic acidn238FALSE
74
71ahttp://onschallenge.wikispaces.com/Exp007benzoic acidc1ccccc1C(=O)OmethanolOC2.749ONSCONSC7-1acarboxylic acidn238FALSE
75
71bhttp://onschallenge.wikispaces.com/Exp007benzoic acidc1ccccc1C(=O)OmethanolOC2.656ONSCONSC7-1bcarboxylic acidn238FALSE
76
74ahttp://onschallenge.wikispaces.com/Exp007benzoic acidc1ccccc1C(=O)OTHFO1CCCC13.573ONSCONSC7-4acarboxylic acidn238FALSE
77
74bhttp://onschallenge.wikispaces.com/Exp007benzoic acidc1ccccc1C(=O)OTHFO1CCCC13.719ONSCONSC7-4bcarboxylic acidn238FALSE
78
91-http://onschallenge.wikispaces.com/EXP009benzoic acidc1ccccc1C(=O)Otoluenec1ccccc1C0.630ONSCONSC9-1-carboxylic acidn238FALSE
79
92-http://onschallenge.wikispaces.com/EXP009benzoic acidc1ccccc1C(=O)Otoluenec1ccccc1C0.630ONSCONSC9-2-carboxylic acidn238FALSE
80
101-http://onschallenge.wikispaces.com/JennyHale-5vanillinOc1ccc(cc1OC)C=OethanolOCC2.570ONSC23CONSC10-1-aldehyden13860434FALSE
81
107-http://onschallenge.wikispaces.com/JennyHale-5vanillinOc1ccc(cc1OC)C=OethanolOCC2.590ONSC23CONSC10-7-aldehyden13860434FALSE
82
1010-http://onschallenge.wikispaces.com/JennyHale-5vanillin DONOTUSEOc1ccc(cc1OC)C=OmethanolOC3.990ONSClow value due to insufficient mixing?ONSC10-10-aldehydeDONOTUSE13860434FALSE
83
104-http://onschallenge.wikispaces.com/JennyHale-5vanillin DONOTUSEOc1ccc(cc1OC)C=OmethanolOC3.760ONSClow value due to insufficient mixing?ONSC10-4-aldehydeDONOTUSE13860434FALSE
84
111-http://onschallenge.wikispaces.com/JennyHale-6vanillinOc1ccc(cc1OC)C=OethanolOCC2.480ONSCONSC11-1-aldehyden13860434FALSE
85
112-http://onschallenge.wikispaces.com/JennyHale-6vanillinOc1ccc(cc1OC)C=OmethanolOC4.150ONSCONSC11-2-aldehyden13860434FALSE
86
142-http://onschallenge.wikispaces.com/JennyHale-81-adamantylamineC1C2CC3CC1CC(C2)(C3)NethanolOCC0.820ONSCONSC14-2-aminen2045FALSE
87
144-http://onschallenge.wikispaces.com/JennyHale-81-adamantylamineC1C2CC3CC1CC(C2)(C3)NmethanolOC0.360ONSCONSC14-4-aminen2045FALSE
88
143-http://onschallenge.wikispaces.com/JennyHale-86-aminocaproic acidC(CCC(=O)O)CCNethanolOCC0.003ONSCcarboxylic acidn548FALSE
89
145-http://onschallenge.wikispaces.com/JennyHale-86-aminocaproic acidC(CCC(=O)O)CCNmethanolOC0.060ONSCcarboxylic acidn548FALSE
90
152-http://onschallenge.wikispaces.com/JennyHale-94-hydroxyphenylpyruvic acidc1cc(O)ccc1CC(=O)C(=O)OethanolOCC0.710ONSCcarboxylic acidn954FALSE
91
154-http://onschallenge.wikispaces.com/JennyHale-94-hydroxyphenylpyruvic acidc1cc(O)ccc1CC(=O)C(=O)OmethanolOC0.910ONSCcarboxylic acidn954FALSE
92
153-http://onschallenge.wikispaces.com/JennyHale-94-nitrophenylacetic acidc1cc(CC(=O)O)ccc1[N+](=O)[O-]ethanolOCC0.710ONSCcarboxylic acidn4500FALSE
93
155-http://onschallenge.wikispaces.com/JennyHale-94-nitrophenylacetic acidc1cc(CC(=O)O)ccc1[N+](=O)[O-]methanolOC1.290ONSCcarboxylic acidn4500FALSE
94
19MCwash1http://chemrs.wikispaces.com/CRSEXP019ethylene glycolC(CO)OdichloromethaneC(Cl)Cl0.74154830528048CRSCRS19-MCwash1non-Ugi relatedy138352350.0476
95
191-http://onschallenge.wikispaces.com/Exp019vanillinOc1ccc(cc1OC)C=OmethanolOC4.140ONSCONSC19-1-aldehyden13860434FALSE
96
201-http://onschallenge.wikispaces.com/Exp020furfuralc1cc(oc1)C=OmethanolOC12.020ONSCONSC20-1-aldehydey13863629FALSE
97
219-http://onschallenge.wikispaces.com/Exp0212-butenalO=CC=CCmethanolOC12.170ONSCONSC21-9-aldehyden394562FALSE
98
2111-http://onschallenge.wikispaces.com/Exp0212-phenylpropanalc1ccccc1C(C)C=OmethanolOC7.530ONSCONSC21-11-aldehydey6879FALSE
99
2113-http://onschallenge.wikispaces.com/Exp0212,2-diphenylacetaldehydec1ccccc1C(c1ccccc1)C(=O)methanolOC5.640ONSCONSC21-13-aldehydey13103FALSE
100
211-http://onschallenge.wikispaces.com/Exp0212,4-dimethylbenzaldehydeO=Cc1ccc(C)cc1CmethanolOC7.170ONSCONSC21-1-aldehydey21105885FALSE
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