SMILES_Solute,Temperature_K,Solvent,SMILES_Solvent,Solubility(mole_fraction),Solubility(mol/L),LogS(mol/L),Compound_Name,CAS,PubChem_CID,FDA_Approved,Source,_raw_row,_clean_row
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,277.85,ethanol,CCO,3.06e-05,0.0005333163362117,-3.273015113077,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,133,108
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,288.45,ethanol,CCO,4.57e-05,0.0007873119133062,-3.1038531769283138,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,134,109
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,298.45,ethanol,CCO,6.33e-05,0.0010785334533088,-2.9671663796647034,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,135,110
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,308.35,ethanol,CCO,8.999999999999999e-05,0.0015165988381552,-2.8191292810561315,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,136,111
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,313.45,ethanol,CCO,0.000117,0.001960312207875,-2.7076747555009653,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,137,112
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,329.75,ethanol,CCO,0.000219,0.0036019518435853,-2.443462097792148,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,138,113
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,333.65,ethanol,CCO,0.000255,0.0041753360691625,-2.3793085627890336,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,139,114
C=C(CC(=O)O)C(=O)O,283.15,ethanol,CCO,0.0692,1.2871408680779393,0.1096260798344955,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,357,286
C=C(CC(=O)O)C(=O)O,288.15,ethanol,CCO,0.0725,1.3460238565157066,0.1290527572589185,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,358,287
C=C(CC(=O)O)C(=O)O,293.15,ethanol,CCO,0.0754,1.397617433661976,0.145388309330322,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,359,288
C=C(CC(=O)O)C(=O)O,298.15,ethanol,CCO,0.0782,1.4463345121176991,0.1602687493662239,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,360,289
C=C(CC(=O)O)C(=O)O,303.15,ethanol,CCO,0.0823,1.520147539964695,0.1818857410256577,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,361,290
C=C(CC(=O)O)C(=O)O,308.15,ethanol,CCO,0.0865,1.5958214459562887,0.2029842971814137,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,362,291
C=C(CC(=O)O)C(=O)O,313.15,ethanol,CCO,0.091,1.6779529291862814,0.2247797736074686,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,363,292
C=C(CC(=O)O)C(=O)O,318.15,ethanol,CCO,0.0954,1.7573014211008129,0.2448462602393965,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,364,293
C=C(CC(=O)O)C(=O)O,323.15,ethanol,CCO,0.1007,1.855045018179488,0.2683544535250279,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,365,294
C=C(CC(=O)O)C(=O)O,328.15,ethanol,CCO,0.106,1.9524161865362644,0.2905723995244552,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,366,295
CP(=O)(O)O,288.38,ethanol,CCO,0.4127,12.106503025281544,1.0830187148900503,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,625,480
CP(=O)(O)O,293.25,ethanol,CCO,0.4443,13.70078096925475,1.1367453234316638,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,626,481
CP(=O)(O)O,298.25,ethanol,CCO,0.4778,15.5922355588003,1.192908387237988,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,627,482
CP(=O)(O)O,303.17,ethanol,CCO,0.5085,17.53402743555271,1.2438816817609115,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,628,483
CP(=O)(O)O,308.4,ethanol,CCO,0.5409,19.850633195095035,1.2977743644366568,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,629,484
CP(=O)(O)O,313.32,ethanol,CCO,0.5754,22.70608994114525,1.356142353806409,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,630,485
CP(=O)(O)O,318.44,ethanol,CCO,0.605,25.514450021273618,1.406786211300415,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,631,486
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,283.15,ethanol,CCO,0.0007567,0.0131107896314686,-1.8823711510053864,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,687,517
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,288.13,ethanol,CCO,0.0009852,0.0169948074375291,-1.7696837518983557,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,688,518
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,293.15,ethanol,CCO,0.001279,0.0219481144002619,-1.6586027847948477,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,689,519
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,298.15,ethanol,CCO,0.001657,0.028297067537182,-1.548258568659734,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,690,520
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,303.15,ethanol,CCO,0.002141,0.0363692316511889,-1.4392658739019455,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,691,521
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,308.15,ethanol,CCO,0.002759,0.046626016856123,-1.3313716836510832,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,692,522
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,313.15,ethanol,CCO,0.003546,0.0596463319148067,-1.2244162590873702,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,693,523
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,318.15,ethanol,CCO,0.004546,0.0760961534352078,-1.1186372957141146,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,694,524
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.25,ethanol,CCO,0.0099,0.1741875845771236,-0.7589828030700312,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,704,534
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,282.86,ethanol,CCO,0.0123,0.2158518061230621,-0.6658443130674873,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,705,535
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,287.85,ethanol,CCO,0.017,0.2981212917129768,-0.5256070057075769,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,706,536
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,292.84,ethanol,CCO,0.0247,0.4341753752143487,-0.3623348117240536,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,707,537
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,297.75,ethanol,CCO,0.0353,0.6239117559052177,-0.2048768312046011,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,708,538
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.55,ethanol,CCO,0.048,0.8551056762066296,-0.0679802107017646,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,709,539
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.25,ethanol,CCO,0.0676,1.223125456523647,0.0874710050997063,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,710,540
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.14,ethanol,CCO,0.0933,1.72643515115157,0.2371502698989298,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,711,541
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,317.35,ethanol,CCO,0.1271,2.428553493600907,0.385347674092697,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,712,542
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,322.13,ethanol,CCO,0.166,3.301728610921786,0.5187413730991212,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,713,543
O=C(O)c1ccccc1O,278.15,ethanol,CCO,0.1084,2.118202956900911,0.3259675699543059,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,849,642
O=C(O)c1ccccc1O,283.15,ethanol,CCO,0.1169,2.291822540027674,0.3601809863885053,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,850,643
O=C(O)c1ccccc1O,288.15,ethanol,CCO,0.1255,2.4712266623804564,0.39291258097737,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,851,644
O=C(O)c1ccccc1O,293.15,ethanol,CCO,0.1358,2.693124064243231,0.4302563605318825,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,852,645
O=C(O)c1ccccc1O,303.15,ethanol,CCO,0.1566,3.1473482417958363,0.497944798560809,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,854,646
O=C(O)c1ccccc1O,308.15,ethanol,CCO,0.1697,3.4444790354697,0.5371235457995811,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,855,647
O=C(O)c1ccccc1O,313.15,ethanol,CCO,0.1821,3.731745365308141,0.5719120021124022,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,856,648
O=C(O)c1ccccc1O,318.15,ethanol,CCO,0.1969,4.085362133452249,0.6112305591767243,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,857,649
O=C(O)C(=O)O,288.15,ethanol,CCO,0.05049,0.9156605354428676,-0.0382655033066484,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,1027,706
O=C(O)C(=O)O,293.15,ethanol,CCO,0.05669,1.0299659587675083,0.0128228711481469,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,1028,707
O=C(O)C(=O)O,298.15,ethanol,CCO,0.06576,1.2000574757572195,0.0792020467196592,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,1029,708
O=C(O)C(=O)O,303.15,ethanol,CCO,0.07576,1.3894465449602007,0.1428418431786089,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,1030,709
O=C(O)C(=O)O,308.15,ethanol,CCO,0.08757,1.6174562223692357,0.2088325350033274,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,1031,710
O=C(O)C(=O)O,315.15,ethanol,CCO,0.1002999999999999,1.8640392473092624,0.2704550521759031,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,1032,711
O=C(O)C(=O)O,318.15,ethanol,CCO,0.1152,2.169510888161036,0.3363618340717713,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,1033,712
O=C(O)C(=O)O,323.15,ethanol,CCO,0.1436,2.7778408337375136,0.4437073576687503,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,1034,713
C/C=C/C=C/C(=O)O,285.15,ethanol,CCO,0.04417,0.7989740303538645,-0.0974673366526018,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1152,813
C/C=C/C=C/C(=O)O,289.15,ethanol,CCO,0.0488,0.8831284952972032,-0.0539761019280637,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1153,814
C/C=C/C=C/C(=O)O,293.15,ethanol,CCO,0.05716,1.0390227899550846,0.016625073489024,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1154,815
C/C=C/C=C/C(=O)O,298.15,ethanol,CCO,0.06432,1.1719724137103686,0.0689173892295433,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1155,816
C/C=C/C=C/C(=O)O,303.15,ethanol,CCO,0.07469,1.3682386092027394,0.1361618412611081,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1156,817
C/C=C/C=C/C(=O)O,308.15,ethanol,CCO,0.0872,1.6099693008975655,0.2068175949275651,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1157,818
C/C=C/C=C/C(=O)O,312.65,ethanol,CCO,0.10144,1.8929708364704076,0.2771439231779866,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1158,819
C/C=C/C=C/C(=O)O,318.15,ethanol,CCO,0.12071,2.287523608037056,0.3593655848313014,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1159,820
C/C=C/C=C/C(=O)O,323.15,ethanol,CCO,0.14325,2.769938291076471,0.4424700939223925,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,1160,821
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,ethanol,CCO,0.0002912,0.0050469832910536,-2.296968133073962,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,1172,833
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,ethanol,CCO,0.0003967,0.0068009246287384,-2.167432038196661,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,1173,834
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,ethanol,CCO,0.000499,0.0084609080872542,-2.0725830227624997,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,1174,835
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,ethanol,CCO,0.0006688,0.0112149746799839,-1.950201702585307,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,1175,836
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,ethanol,CCO,0.000813,0.0134806682043679,-1.8702885803320428,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,1176,837
Nc1ccc(N2CCOCC2=O)cc1,278.15,ethanol,CCO,0.001267,0.0221022029498496,-1.6555644375690546,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1311,937
Nc1ccc(N2CCOCC2=O)cc1,283.15,ethanol,CCO,0.001623,0.0281449390420084,-1.5505996876237125,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1312,938
Nc1ccc(N2CCOCC2=O)cc1,288.15,ethanol,CCO,0.002078,0.0358573025054513,-1.4454223849094117,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1313,939
Nc1ccc(N2CCOCC2=O)cc1,293.15,ethanol,CCO,0.002595,0.0445899180047318,-1.3507633262627547,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1314,940
Nc1ccc(N2CCOCC2=O)cc1,298.15,ethanol,CCO,0.003212,0.0549378217194696,-1.2601285643178748,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1315,941
Nc1ccc(N2CCOCC2=O)cc1,303.15,ethanol,CCO,0.003927,0.0668276779009631,-1.1750436292895785,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1316,942
Nc1ccc(N2CCOCC2=O)cc1,308.15,ethanol,CCO,0.004749,0.0804167076009773,-1.094653711635968,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1317,943
Nc1ccc(N2CCOCC2=O)cc1,313.15,ethanol,CCO,0.005671,0.095594257836483,-1.019568194176062,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1318,944
Nc1ccc(N2CCOCC2=O)cc1,318.15,ethanol,CCO,0.006716,0.1126656992817079,-0.9482082834220652,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1319,945
Nc1ccc(N2CCOCC2=O)cc1,323.15,ethanol,CCO,0.007921,0.1322706028532187,-0.8785366670540781,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1320,946
Nc1ccc(N2CCOCC2=O)cc1,328.15,ethanol,CCO,0.009281,0.1542582264178301,-0.8117516662405616,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1321,947
Nc1ccc(N2CCOCC2=O)cc1,333.15,ethanol,CCO,0.010687,0.1768947679446853,-0.7522850121233763,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,1322,948
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,273.15,ethanol,CCO,0.001853,0.0325197319257164,-1.4878530431413748,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1323,949
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,278.15,ethanol,CCO,0.002341,0.0408815766461023,-1.3884723634726996,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1324,950
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,283.15,ethanol,CCO,0.002919,0.0506850657720214,-1.2951199856021456,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1325,951
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,288.15,ethanol,CCO,0.003638,0.0628744512914374,-1.2015257920297056,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1326,952
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,293.15,ethanol,CCO,0.00456,0.0785092099681072,-1.10507939288906,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1327,953
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,298.15,ethanol,CCO,0.005661,0.0970638204700596,-1.012942618683095,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1328,954
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,303.15,ethanol,CCO,0.006951,0.118648771982279,-0.9257367523819968,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1329,955
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,308.15,ethanol,CCO,0.008491,0.1443241211586676,-0.8406610783961298,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1330,956
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,313.15,ethanol,CCO,0.01021,0.1728959995949376,-0.7622150551583675,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1331,957
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,318.15,ethanol,CCO,0.0125,0.2109246696823229,-0.6758726223452401,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,1332,958
Cc1ccc(S(C)(=O)=O)cc1,278.15,ethanol,CCO,0.007212,0.1265632290165326,-0.8976924535194952,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1512,1101
Cc1ccc(S(C)(=O)=O)cc1,283.15,ethanol,CCO,0.009932,0.17367929476586,-0.760251953026214,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1513,1102
Cc1ccc(S(C)(=O)=O)cc1,288.15,ethanol,CCO,0.01369,0.2390114357626496,-0.6215813192619055,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1514,1103
Cc1ccc(S(C)(=O)=O)cc1,293.15,ethanol,CCO,0.0180099999999999,0.314323969326039,-0.502622499831555,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1515,1104
Cc1ccc(S(C)(=O)=O)cc1,298.15,ethanol,CCO,0.02412,0.4213854987526071,-0.3753204139583085,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1516,1105
Cc1ccc(S(C)(=O)=O)cc1,303.15,ethanol,CCO,0.03211,0.5623425426324585,-0.249999059774208,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1517,1106
Cc1ccc(S(C)(=O)=O)cc1,308.15,ethanol,CCO,0.04205,0.7397754243578184,-0.1309001002213121,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1518,1107
Cc1ccc(S(C)(=O)=O)cc1,313.15,ethanol,CCO,0.055,0.9755131890769017,-0.0107668545066765,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1519,1108
Cc1ccc(S(C)(=O)=O)cc1,318.15,ethanol,CCO,0.07121,1.277550051699716,0.1063779238761693,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,1520,1109
Nc1ccccc1N,283.15,ethanol,CCO,0.0139,0.244045161386283,-0.6125297985547615,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1628,1204
Nc1ccccc1N,285.65,ethanol,CCO,0.01436,0.2517582723646164,-0.5990162503343032,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1629,1205
Nc1ccccc1N,288.15,ethanol,CCO,0.01482,0.2590366923450988,-0.5866387140873157,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1630,1206
Nc1ccccc1N,290.65,ethanol,CCO,0.01535,0.2679069558525067,-0.5720160103591538,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1631,1207
Nc1ccccc1N,293.15,ethanol,CCO,0.01596,0.2779655582062563,-0.5560090127424355,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1632,1208
Nc1ccccc1N,295.65,ethanol,CCO,0.01655,0.2876072614708818,-0.5412001531399092,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1633,1209
Nc1ccccc1N,298.15,ethanol,CCO,0.01716,0.2976686928526614,-0.5262668396438754,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1634,1210
Nc1ccccc1N,300.65,ethanol,CCO,0.01769,0.3060671117989608,-0.5141833346679272,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1635,1211
Nc1ccccc1N,303.15,ethanol,CCO,0.01841,0.3179144738302292,-0.4976896993217549,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1636,1212
Nc1ccccc1N,305.65,ethanol,CCO,0.01904,0.328036963640066,-0.4840772166528478,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1637,1213
Nc1ccccc1N,308.15,ethanol,CCO,0.01989,0.34200834599755,-0.4659632957670931,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1638,1214
Nc1ccccc1N,310.65,ethanol,CCO,0.02055,0.3526084845215342,-0.4527072418479512,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1639,1215
Nc1ccccc1N,313.15,ethanol,CCO,0.02133,0.3653060326815471,-0.4373431557687189,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1640,1216
Nc1ccccc1N,315.65,ethanol,CCO,0.02214,0.378361005809026,-0.4220936287041818,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1641,1217
Nc1ccccc1N,318.15,ethanol,CCO,0.02332,0.3978604051095035,-0.4002692794967056,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,1642,1218
COc1cc(Cl)nc(N)n1,273.15,ethanol,CCO,0.001279,0.0224332608352028,-1.6491075940137634,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1643,1219
COc1cc(Cl)nc(N)n1,278.15,ethanol,CCO,0.00163,0.0284449011934448,-1.5459955704641903,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1644,1220
COc1cc(Cl)nc(N)n1,283.15,ethanol,CCO,0.00206,0.035738732818715,-1.4468608502521982,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1645,1221
COc1cc(Cl)nc(N)n1,288.15,ethanol,CCO,0.002591,0.0447324617510917,-1.3493772007431497,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1646,1222
COc1cc(Cl)nc(N)n1,293.15,ethanol,CCO,0.00323,0.055536488503746,-1.2554215835641165,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1647,1223
COc1cc(Cl)nc(N)n1,298.15,ethanol,CCO,0.003956,0.0677136866273732,-1.1693235406799154,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1648,1224
COc1cc(Cl)nc(N)n1,303.15,ethanol,CCO,0.004877,0.0830735230988194,-1.0805373709729296,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1649,1225
COc1cc(Cl)nc(N)n1,308.15,ethanol,CCO,0.005976,0.1013188985691239,-0.994309540041692,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1650,1226
COc1cc(Cl)nc(N)n1,313.15,ethanol,CCO,0.007331,0.1237830058288405,-0.9073389755208172,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1651,1227
COc1cc(Cl)nc(N)n1,318.15,ethanol,CCO,0.00886,0.1489543488280617,-0.8269468127278289,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1652,1228
COc1cc(Cl)nc(N)n1,323.15,ethanol,CCO,0.0106,0.1774857686049826,-0.7508364643785226,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,1653,1229
O=Cc1cccc([N+](=O)[O-])c1,273.15,ethanol,CCO,0.03577,0.6498368633556734,-0.1871956560291136,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1669,1245
O=Cc1cccc([N+](=O)[O-])c1,275.65,ethanol,CCO,0.04162,0.7586703809386902,-0.1199468707876278,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1670,1246
O=Cc1cccc([N+](=O)[O-])c1,278.15,ethanol,CCO,0.04802,0.8788255584944026,-0.0560973211738346,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1671,1247
O=Cc1cccc([N+](=O)[O-])c1,280.65,ethanol,CCO,0.0555,1.0209763997024457,0.0090157033038948,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1672,1248
O=Cc1cccc([N+](=O)[O-])c1,283.15,ethanol,CCO,0.06373,1.178471734662199,0.0713191705451562,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1673,1249
O=Cc1cccc([N+](=O)[O-])c1,285.65,ethanol,CCO,0.07357,1.3722580140354492,0.1374357757562289,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1674,1250
O=Cc1cccc([N+](=O)[O-])c1,288.15,ethanol,CCO,0.08442,1.5877339068198626,0.2007777194493732,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1675,1251
O=Cc1cccc([N+](=O)[O-])c1,290.65,ethanol,CCO,0.09586,1.8220455776699112,0.2605592364585862,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1676,1252
O=Cc1cccc([N+](=O)[O-])c1,293.15,ethanol,CCO,0.1093,2.103098250930261,0.3228595621966066,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1677,1253
O=Cc1cccc([N+](=O)[O-])c1,295.65,ethanol,CCO,0.1254,2.4504294138233425,0.3892421969002551,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1678,1254
O=Cc1cccc([N+](=O)[O-])c1,298.15,ethanol,CCO,0.1408,2.793875739705962,0.4462070865454904,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1679,1255
O=Cc1cccc([N+](=O)[O-])c1,300.65,ethanol,CCO,0.1608,3.256551621902616,0.5127579668736081,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1680,1256
O=Cc1cccc([N+](=O)[O-])c1,303.15,ethanol,CCO,0.1834,3.806944919170456,0.580576593264753,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,1681,1257
c1ccc(-c2nnn[nH]2)cc1,283.15,ethanol,CCO,0.01481,0.2602623959584638,-0.5845885764450833,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1836,1396
c1ccc(-c2nnn[nH]2)cc1,285.65,ethanol,CCO,0.01562,0.2741990071700924,-0.5619341220531835,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1837,1397
c1ccc(-c2nnn[nH]2)cc1,288.15,ethanol,CCO,0.0164,0.2871137535788367,-0.5419460030439731,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1838,1398
c1ccc(-c2nnn[nH]2)cc1,290.65,ethanol,CCO,0.01723,0.3012942765213581,-0.5210091182396884,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1839,1399
c1ccc(-c2nnn[nH]2)cc1,293.15,ethanol,CCO,0.0181,0.3159236711381296,-0.5004178325958714,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1840,1400
c1ccc(-c2nnn[nH]2)cc1,295.65,ethanol,CCO,0.01898,0.3306530096735352,-0.4806275199019019,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1841,1401
c1ccc(-c2nnn[nH]2)cc1,298.15,ethanol,CCO,0.01998,0.3475835745814741,-0.4589407547699067,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1842,1402
c1ccc(-c2nnn[nH]2)cc1,300.65,ethanol,CCO,0.02095,0.3636776006913186,-0.4392834468026667,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1843,1403
c1ccc(-c2nnn[nH]2)cc1,303.15,ethanol,CCO,0.02196,0.3805943670944213,-0.4195376436840826,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1844,1404
c1ccc(-c2nnn[nH]2)cc1,305.65,ethanol,CCO,0.02299,0.3976922249880711,-0.4004528995289416,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1845,1405
c1ccc(-c2nnn[nH]2)cc1,308.15,ethanol,CCO,0.02407,0.4156561046766461,-0.3812658366996498,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1846,1406
c1ccc(-c2nnn[nH]2)cc1,310.65,ethanol,CCO,0.02526,0.4355196558477466,-0.3609922396607317,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1847,1407
c1ccc(-c2nnn[nH]2)cc1,313.15,ethanol,CCO,0.02643,0.4550218425719188,-0.3419677552532859,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1848,1408
c1ccc(-c2nnn[nH]2)cc1,315.65,ethanol,CCO,0.02766,0.4753784167017172,-0.3229605401512375,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1849,1409
c1ccc(-c2nnn[nH]2)cc1,318.15,ethanol,CCO,0.02894,0.4966002464398777,-0.3039930692610105,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,1850,1410
Clc1ncnc2nc[nH]c12,283.15,ethanol,CCO,0.008704,0.1520169058266454,-0.8181081114042374,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1888,1448
Clc1ncnc2nc[nH]c12,288.15,ethanol,CCO,0.01026,0.1785068586062929,-0.74834509273026,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1889,1449
Clc1ncnc2nc[nH]c12,293.15,ethanol,CCO,0.01219,0.2114955041344908,-0.6746988602054155,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1890,1450
Clc1ncnc2nc[nH]c12,298.15,ethanol,CCO,0.01437,0.2485659031859594,-0.6045584455808711,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1891,1451
Clc1ncnc2nc[nH]c12,303.15,ethanol,CCO,0.01684,0.2903384298098461,-0.5370954762256609,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1892,1452
Clc1ncnc2nc[nH]c12,308.15,ethanol,CCO,0.01952,0.3355195382655385,-0.4742821845446431,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1893,1453
Clc1ncnc2nc[nH]c12,313.15,ethanol,CCO,0.0226,0.3875594839577242,-0.4116616310364097,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1894,1454
Clc1ncnc2nc[nH]c12,318.15,ethanol,CCO,0.02597,0.4442772605159433,-0.3523459147248629,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1895,1455
Clc1ncnc2nc[nH]c12,323.15,ethanol,CCO,0.02965,0.5062043395081989,-0.2956741361110185,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1896,1456
Clc1ncnc2nc[nH]c12,328.15,ethanol,CCO,0.03383,0.5765706120502496,-0.2391474974831436,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,1897,1457
c1ccc2c(c1)sc1ccccc12,294.55,ethanol,CCO,0.0062,0.1067521701235372,-0.9716232876088156,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1927,1478
c1ccc2c(c1)sc1ccccc12,300.25,ethanol,CCO,0.0074,0.1267618827687062,-0.8970113189453897,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1928,1479
c1ccc2c(c1)sc1ccccc12,303.85,ethanol,CCO,0.0082,0.1400146075436856,-0.8538266525740767,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1929,1480
c1ccc2c(c1)sc1ccccc12,306.45,ethanol,CCO,0.0092,0.1567901807740548,-0.8046811391590751,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1930,1481
c1ccc2c(c1)sc1ccccc12,310.25,ethanol,CCO,0.0106,0.1801329591552214,-0.7444068164995251,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1931,1482
c1ccc2c(c1)sc1ccccc12,313.95,ethanol,CCO,0.0121,0.205076087441431,-0.6880849768704411,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1932,1483
c1ccc2c(c1)sc1ccccc12,318.95,ethanol,CCO,0.0141,0.2381013750658566,-0.623238096481767,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1933,1484
c1ccc2c(c1)sc1ccccc12,322.55,ethanol,CCO,0.0164,0.2764496483524337,-0.5583839581531514,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1934,1485
c1ccc2c(c1)sc1ccccc12,327.35,ethanol,CCO,0.0197,0.3313649302039412,-0.4796934567641255,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1935,1486
c1ccc2c(c1)sc1ccccc12,331.15,ethanol,CCO,0.0239,0.4019761974607357,-0.3957996623819664,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,1936,1487
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,293.15,ethanol,CCO,0.0001643,0.0028163055851432,-2.550320223556529,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1956,1498
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,298.15,ethanol,CCO,0.0001828,0.0031171254987479,-2.506245712218976,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1957,1499
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,303.15,ethanol,CCO,0.0002087,0.0035383413952601,-2.451200266699129,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1958,1500
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,308.15,ethanol,CCO,0.0002384999999999,0.0040203949274865,-2.3957312836309894,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1959,1501
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,313.15,ethanol,CCO,0.0002703,0.0045317476256027,-2.343734284126383,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1960,1502
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,318.15,ethanol,CCO,0.0003085999999999,0.0051438042700509,-2.2887155653665068,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1961,1503
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,323.15,ethanol,CCO,0.0003571,0.0059179942769232,-2.2278254591655617,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1962,1504
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,328.15,ethanol,CCO,0.0004035999999999,0.0066486049294034,-2.177269472745351,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1963,1505
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,333.15,ethanol,CCO,0.0004596,0.0075296113832309,-2.123227437939227,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,1964,1506
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,318.15,ethanol,CCO,0.003142,0.0525203184999336,-1.279672648874557,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,2023,1542
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,323.15,ethanol,CCO,0.003551,0.0590371213362178,-1.228874826968807,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,2024,1543
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,328.15,ethanol,CCO,0.00397,0.0656329825722342,-1.182877859567073,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,2025,1544
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,273.15,ethanol,CCO,0.000817,0.0143232991827222,-1.8439569365097856,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,2106,1592
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,278.15,ethanol,CCO,0.000955,0.0166543109309249,-1.7784733314560075,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,2107,1593
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,283.15,ethanol,CCO,0.001118,0.0193777780114203,-1.7126960236063833,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,2108,1594
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.15,ethanol,CCO,0.0002645,0.0046094478941766,-2.33635108998384,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2144,1600
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.15,ethanol,CCO,0.0003801,0.0065832346671883,-2.181560663691376,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2145,1601
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.15,ethanol,CCO,0.0004998,0.0086107709189435,-2.0649579645910348,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2146,1602
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.15,ethanol,CCO,0.0007146,0.0122558749815575,-1.91165567779442,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2147,1603
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.15,ethanol,CCO,0.0009897999999999,0.0168918115292042,-1.7723237728712835,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2148,1604
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.15,ethanol,CCO,0.001422,0.0241381643620582,-1.6172957598285935,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2149,1605
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.15,ethanol,CCO,0.001963,0.0331474709687433,-1.4795496010817752,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2150,1606
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.15,ethanol,CCO,0.002726,0.0458156254127904,-1.3389863806591578,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2151,1607
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.15,ethanol,CCO,0.003602,0.0602372768265918,-1.2201346697076965,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2152,1608
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.15,ethanol,CCO,0.004575,0.0761398700014166,-1.118387869020412,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,2153,1609
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,278.15,ethanol,CCO,0.0002182,0.003802400577169,-2.419942132791434,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2266,1691
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,283.15,ethanol,CCO,0.0002548,0.0044125176542637,-2.3553135440100137,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2267,1692
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,288.15,ethanol,CCO,0.0003032,0.0052226336664122,-2.2821104360116284,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2268,1693
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,293.15,ethanol,CCO,0.00037,0.0063435635547304,-2.1976667046772977,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2269,1694
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,298.15,ethanol,CCO,0.0004456,0.0076004174608179,-2.119162552988884,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2270,1695
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,303.15,ethanol,CCO,0.0005416,0.0091854528199314,-2.036899429194855,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2271,1696
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,308.15,ethanol,CCO,0.0006497,0.0109565004522794,-1.9603281390048208,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2272,1697
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,313.15,ethanol,CCO,0.0007786,0.0130603536589849,-1.884045062718978,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2273,1698
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,318.15,ethanol,CCO,0.0009284,0.0154843502741069,-1.810107012993022,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2274,1699
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,323.15,ethanol,CCO,0.001121,0.0185918371298149,-1.730677693825717,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,2275,1700
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,ethanol,CCO,0.01403,0.2479147221674252,-0.6056976823236377,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2285,1710
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,ethanol,CCO,0.0158,0.277939381183828,-0.5560499137512092,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2286,1711
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,ethanol,CCO,0.01763,0.3090337343583929,-0.509994110070202,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2287,1712
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,ethanol,CCO,0.01984,0.3469089825778869,-0.4597844547457079,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2288,1713
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,ethanol,CCO,0.0221,0.3852977985770581,-0.4142034723484506,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2289,1714
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,ethanol,CCO,0.02468,0.428928262127332,-0.3676153371100341,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2290,1715
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,ethanol,CCO,0.02722,0.4715744090535441,-0.3264497708127185,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2291,1716
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,ethanol,CCO,0.03035,0.5246213469268168,-0.2801540418739471,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2292,1717
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,ethanol,CCO,0.034,0.5864841229469145,-0.2317437404280369,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,2293,1718
Oc1ccc(Cl)c2cccnc12,278.15,ethanol,CCO,0.002531,0.0442080221773752,-1.3544989145595467,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2322,1738
Oc1ccc(Cl)c2cccnc12,283.15,ethanol,CCO,0.003045,0.052879592672131,-1.2767118988500854,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2323,1739
Oc1ccc(Cl)c2cccnc12,288.15,ethanol,CCO,0.003759,0.0649735481202939,-1.187263416334678,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2324,1740
Oc1ccc(Cl)c2cccnc12,293.15,ethanol,CCO,0.004684,0.0806541564668154,-1.0933732465752286,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2325,1741
Oc1ccc(Cl)c2cccnc12,298.15,ethanol,CCO,0.005643,0.0967534399931234,-1.0143335850328494,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2326,1742
Oc1ccc(Cl)c2cccnc12,303.15,ethanol,CCO,0.006944,0.1185284513073529,-0.9261773900531626,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2327,1743
Oc1ccc(Cl)c2cccnc12,308.15,ethanol,CCO,0.008386,0.142524310870132,-0.8461110502082192,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2328,1744
Oc1ccc(Cl)c2cccnc12,313.15,ethanol,CCO,0.0100899999999999,0.170843208583842,-0.7674022807410462,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2329,1745
Oc1ccc(Cl)c2cccnc12,318.15,ethanol,CCO,0.01211,0.2042631489724377,-0.6898099771829768,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2330,1746
Oc1ccc(Cl)c2cccnc12,323.15,ethanol,CCO,0.01453,0.2442596794366864,-0.6121482171991675,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,2331,1747
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,278.15,ethanol,CCO,5.32e-05,0.0009269217756982,-3.032956915063776,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2332,1748
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,283.15,ethanol,CCO,7.11e-05,0.0012310532532113,-2.9097231598423634,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2333,1749
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,288.15,ethanol,CCO,9.63e-05,0.0016584286076712,-2.780303219327964,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2334,1750
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,293.15,ethanol,CCO,0.0001273,0.0021819989909856,-2.6611454545769546,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2335,1751
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,298.15,ethanol,CCO,0.000158,0.0026941663715945,-2.5695755890011247,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2336,1752
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,303.15,ethanol,CCO,0.0002127,0.0036061726201875,-2.4429534883178268,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2337,1753
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,308.15,ethanol,CCO,0.0002649,0.0044655376931244,-2.350126240449007,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2338,1754
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,313.15,ethanol,CCO,0.0003226,0.0054088726165318,-2.266893246435313,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2339,1755
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,318.15,ethanol,CCO,0.0004008,0.0066812278372024,-2.1751437180752675,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2340,1756
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,323.15,ethanol,CCO,0.0004972,0.0082409386545483,-2.0840233187308206,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,2341,1757
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,278.15,ethanol,CCO,0.00413,0.0722529776187821,-1.1411442504847755,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2461,1814
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,283.15,ethanol,CCO,0.00503,0.0875254513096095,-1.0578656411939753,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2462,1815
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,288.15,ethanol,CCO,0.00607,0.1051626595558376,-0.9781384391516472,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2463,1816
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,293.15,ethanol,CCO,0.00714,0.1232483318858183,-0.9092189500035668,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2464,1817
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.15,ethanol,CCO,0.00827,0.1421709150730722,-0.8471892412661242,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2465,1818
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.15,ethanol,CCO,0.00966,0.1653405748759174,-0.7816205566985418,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2466,1819
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.15,ethanol,CCO,0.01112,0.1895125325012695,-0.7223620647662242,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2467,1820
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.15,ethanol,CCO,0.01257,0.2133689521545524,-0.6708687755813884,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2468,1821
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.15,ethanol,CCO,0.01425,0.2408810011614253,-0.6181974524555305,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,2469,1822
O=C1CCc2cc(O)ccc2N1,278.15,ethanol,CCO,0.002136,0.0372939377071455,-1.4283617589235114,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2546,1863
O=C1CCc2cc(O)ccc2N1,283.15,ethanol,CCO,0.0024159999999999,0.0419298988717548,-1.3774761850443644,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2547,1864
O=C1CCc2cc(O)ccc2N1,288.15,ethanol,CCO,0.002813,0.0485760048260062,-1.3135782069736506,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2548,1865
O=C1CCc2cc(O)ccc2N1,293.15,ethanol,CCO,0.003242,0.0557434871046793,-1.2538058669296663,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2549,1866
O=C1CCc2cc(O)ccc2N1,298.15,ethanol,CCO,0.003725,0.0637449441103032,-1.1955542553186531,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2550,1867
O=C1CCc2cc(O)ccc2N1,303.15,ethanol,CCO,0.004314,0.0734419801055049,-1.1340556224209,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2551,1868
O=C1CCc2cc(O)ccc2N1,308.15,ethanol,CCO,0.004959,0.0839904433586644,-1.0757701262322827,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2552,1869
O=C1CCc2cc(O)ccc2N1,313.15,ethanol,CCO,0.005736,0.0966962634335114,-1.014590307732517,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2553,1870
O=C1CCc2cc(O)ccc2N1,318.15,ethanol,CCO,0.006642,0.1114159958709439,-0.9530524535089718,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2554,1871
O=C1CCc2cc(O)ccc2N1,323.15,ethanol,CCO,0.007613,0.1270879398570754,-0.895895660319568,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,2555,1872
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,318.15,ethanol,CCO,0.002504,0.0418290143097099,-1.3785223693399438,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,2735,1980
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,323.15,ethanol,CCO,0.003221,0.0535329802078794,-1.2713785785517546,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,2736,1981
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,283.15,ethanol,CCO,0.0021891,0.0379833895126527,-1.4204062828596866,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2755,2000
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,288.15,ethanol,CCO,0.002405,0.0415135129674944,-1.3818105140836912,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2756,2001
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,293.15,ethanol,CCO,0.0029601,0.0508820613217204,-1.2934353029705925,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2757,2002
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,298.15,ethanol,CCO,0.0031971,0.0546821557795756,-1.262154372218361,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2758,2003
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,303.15,ethanol,CCO,0.0035612,0.0605804328663456,-1.217667627820699,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2759,2004
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,308.15,ethanol,CCO,0.0040945999999999,0.069289932186407,-1.159329863707486,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2760,2005
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,313.15,ethanol,CCO,0.0047615,0.0801897547362902,-1.0958811148295575,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2761,2006
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,318.15,ethanol,CCO,0.005506,0.0922547016577261,-1.035011491272168,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2762,2007
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,323.15,ethanol,CCO,0.0063441999999999,0.1057719400328985,-0.975629529892197,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,2763,2008
Cc1ncc([N+](=O)[O-])n1CCO,293.15,ethanol,CCO,0.004327,0.0744802314194692,-1.127958982616908,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,2957,2153
Cc1ncc([N+](=O)[O-])n1CCO,297.55,ethanol,CCO,0.005956,0.1021848326823643,-0.9906135618450564,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,2958,2154
Cc1ncc([N+](=O)[O-])n1CCO,302.55,ethanol,CCO,0.0064059999999999,0.1093436266811495,-0.961206525638442,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,2959,2155
Cc1ncc([N+](=O)[O-])n1CCO,307.55,ethanol,CCO,0.007627,0.1296160757475356,-0.8873411313706784,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,2960,2156
Cc1ncc([N+](=O)[O-])n1CCO,312.35,ethanol,CCO,0.009778,0.1656328915271097,-0.7808534164019475,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,2961,2157
Cc1ncc([N+](=O)[O-])n1CCO,317.85,ethanol,CCO,0.0121009999999999,0.2041871051526977,-0.6899716879976671,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,2962,2158
Cc1ncc([N+](=O)[O-])n1CCO,322.35,ethanol,CCO,0.0144599999999999,0.2433235294862389,-0.6138158925819553,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,2963,2159
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,288.2,ethanol,CCO,0.00023948,0.0041276567186965,-2.384296428477525,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3007,2197
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,293.2,ethanol,CCO,0.00027015,0.0046307971241072,-2.3343442450934946,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3008,2198
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,298.2,ethanol,CCO,0.00028781,0.0049063007953075,-2.30924582960339,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3009,2199
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,303.2,ethanol,CCO,0.00032375,0.0054884544882847,-2.2605499327274106,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3010,2200
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,308.2,ethanol,CCO,0.00035968,0.0060636618495057,-2.217265025876743,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3011,2201
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,313.2,ethanol,CCO,0.0004192599999999,0.0070287327415309,-2.1531229698552337,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3012,2202
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,318.2,ethanol,CCO,0.0004911,0.0081870957138791,-2.0868701323212537,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3013,2203
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,323.2,ethanol,CCO,0.00055768,0.0092447460063722,-2.0341050163107868,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3014,2204
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,328.2,ethanol,CCO,0.00061987,0.0102174936309015,-1.9906556243347635,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2012.12.035,3015,2205
O=C(O)/C=C\C=C/C(=O)O,298.15,ethanol,CCO,0.0116999999999999,0.201834668864333,-0.6950042335238716,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3157,2321
O=C(O)/C=C\C=C/C(=O)O,303.15,ethanol,CCO,0.0139,0.238935389326164,-0.6217195210294627,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3158,2322
O=C(O)/C=C\C=C/C(=O)O,308.15,ethanol,CCO,0.016,0.2740322178450246,-0.5621983743702607,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3159,2323
O=C(O)/C=C\C=C/C(=O)O,313.15,ethanol,CCO,0.0184,0.3141850657862703,-0.502814462201069,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3160,2324
O=C(O)/C=C\C=C/C(=O)O,318.15,ethanol,CCO,0.0236,0.402752923141871,-0.3949612988298432,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3161,2325
O=C(O)/C=C\C=C/C(=O)O,323.15,ethanol,CCO,0.0293,0.5000485440493884,-0.3009878328851428,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3162,2326
O=C(O)/C=C\C=C/C(=O)O,328.15,ethanol,CCO,0.037,0.6326732755172177,-0.1988205100019368,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3163,2327
O=C(O)/C=C\C=C/C(=O)O,333.15,ethanol,CCO,0.0478,0.8220393627160602,-0.0851073861082701,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3164,2328
O=C(O)/C=C\C=C/C(=O)O,338.15,ethanol,CCO,0.0595,1.0302158134294792,0.0129282118544556,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3165,2329
O=C(O)/C=C\C=C/C(=O)O,343.15,ethanol,CCO,0.0715,1.246687071880375,0.0957574558758912,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3166,2330
O=C(O)/C=C\C=C/C(=O)O,348.15,ethanol,CCO,0.0847,1.4893667091010303,0.173001642098122,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,3167,2331
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,ethanol,CCO,0.00976,0.1717187426608331,-0.7651823001219091,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3358,2481
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,ethanol,CCO,0.0114,0.1996459962660922,-0.6997393947958552,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3359,2482
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,ethanol,CCO,0.0145,0.2533611622360869,-0.5962599574054787,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3360,2483
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,ethanol,CCO,0.0179,0.3123691763877538,-0.5053318275001127,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3361,2484
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,ethanol,CCO,0.0221,0.3852977985770581,-0.4142034723484506,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3362,2485
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,ethanol,CCO,0.0273999999999999,0.477532500969598,-0.3209970648940416,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3363,2486
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,ethanol,CCO,0.0327,0.5697224146565044,-0.2443366937079029,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3364,2487
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,ethanol,CCO,0.0402,0.7020169076861166,-0.15365242800359,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3365,2488
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,ethanol,CCO,0.0487,0.8530331984324618,-0.0690340665869156,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,3366,2489
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,ethanol,CCO,0.00899,0.154598378138595,-0.8107950664924239,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,3445,2524
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,ethanol,CCO,0.01,0.1711845123402104,-0.766535530017783,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,3446,2525
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,ethanol,CCO,0.011,0.1874385185093442,-0.7271411570069081,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,3447,2526
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,ethanol,CCO,0.012,0.2035334438789036,-0.6913642188776312,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,3448,2527
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,ethanol,CCO,0.0134,0.2263134089194568,-0.6452897136227875,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,3449,2528
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,ethanol,CCO,0.00188,0.0320995075627566,-1.493501630038053,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,3459,2538
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,ethanol,CCO,0.00241,0.0407124656314296,-1.39027259504879,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,3461,2539
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,ethanol,CCO,0.00308,0.0514798184721631,-1.28836299317163,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,3463,2540
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,298.15,ethanol,CCO,0.0003519,0.0060016521711144,-2.2217291779453125,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,3568,2609
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,303.15,ethanol,CCO,0.000372,0.0063079924521997,-2.2001088349959472,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,3569,2610
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,308.15,ethanol,CCO,0.0003855,0.00649932982037,-2.187131423406493,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,3570,2611
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,313.15,ethanol,CCO,0.0003986,0.0066836346699052,-2.1749872968367523,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,3571,2612
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,318.15,ethanol,CCO,0.0004195,0.0069930826137634,-2.155331341130605,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,3572,2613
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,323.15,ethanol,CCO,0.00043,0.0071266399614891,-2.147115181246287,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,3573,2614
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,328.15,ethanol,CCO,0.0004518,0.0074429746224524,-2.128253461774976,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,3574,2615
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,298.15,ethanol,CCO,8.48e-05,0.0014458771090656,-2.8398686179147408,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,3610,2651
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,303.15,ethanol,CCO,9.4e-05,0.0015935119208375,-2.79764468328244,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,3611,2652
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,308.15,ethanol,CCO,0.0001064,0.0017933480329214,-2.7463354192444505,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,3612,2653
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,313.15,ethanol,CCO,0.000123,0.0020618677103166,-2.685739202545496,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,3613,2654
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,318.15,ethanol,CCO,0.0001348,0.00224648181813,-2.648497092013191,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,3614,2655
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,323.15,ethanol,CCO,0.000146,0.002419055563323,-2.616354156207174,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,3615,2656
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,328.15,ethanol,CCO,0.0001601,0.0026367255107846,-2.5789350789120307,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,3616,2657
NC(=O)Cc1ccccc1,273.75,ethanol,CCO,0.00973902,0.1721667914389462,-0.7640506141231158,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3680,2688
NC(=O)Cc1ccccc1,279.15,ethanol,CCO,0.0112495199999999,0.1980079162117654,-0.703317446615425,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3681,2689
NC(=O)Cc1ccccc1,284.15,ethanol,CCO,0.01302453,0.2284114201968733,-0.6412821858706155,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3682,2690
NC(=O)Cc1ccccc1,289.15,ethanol,CCO,0.01518708,0.265458392862816,-0.5760035392382994,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3683,2691
NC(=O)Cc1ccccc1,293.75,ethanol,CCO,0.01786978,0.3116155416055876,-0.5063808903280123,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3684,2692
NC(=O)Cc1ccccc1,299.15,ethanol,CCO,0.0213847,0.3720103236740251,-0.4294450078265691,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3685,2693
NC(=O)Cc1ccccc1,303.25,ethanol,CCO,0.02459142,0.4272404814416708,-0.369327604214966,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3686,2694
NC(=O)Cc1ccccc1,308.95,ethanol,CCO,0.02980106,0.5172096278530618,-0.2863333993281103,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3687,2695
NC(=O)Cc1ccccc1,313.15,ethanol,CCO,0.03425969,0.5946005877935954,-0.2257746658081937,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3688,2696
NC(=O)Cc1ccccc1,319.15,ethanol,CCO,0.0410898399999999,0.7132359350616859,-0.14676678382837,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3689,2697
NC(=O)Cc1ccccc1,324.95,ethanol,CCO,0.04871669,0.846768236277584,-0.0722354414746617,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,3690,2698
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,268.15,ethanol,CCO,0.0008,0.0141009564203399,-1.8507514296148904,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3719,2718
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,273.15,ethanol,CCO,0.0009,0.0157797309409079,-1.8019004061883968,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3720,2719
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,278.15,ethanol,CCO,0.001,0.017439854581268,-1.7584571406658445,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3721,2720
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,283.15,ethanol,CCO,0.0013,0.0225364062299635,-1.6471153375770629,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3722,2721
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,288.15,ethanol,CCO,0.0015,0.0258685364650766,-1.5872281411760316,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3723,2722
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,293.15,ethanol,CCO,0.0019,0.0326249908036322,-1.486449602073045,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3724,2723
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,298.15,ethanol,CCO,0.0022,0.0375904808634521,-1.4249221186860792,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3725,2724
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,303.15,ethanol,CCO,0.0025,0.0424828595615892,-1.3717862581690192,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3726,2725
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,308.15,ethanol,CCO,0.003,0.050711077424681,-1.294897162186837,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3727,2726
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,313.15,ethanol,CCO,0.0036,0.0605579334557063,-1.2178289535888391,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,3728,2727
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,ethanol,CCO,0.008529,0.1498740509847609,-0.8242735538739886,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3976,2909
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,ethanol,CCO,0.0113,0.1978746999487049,-0.7036097306802916,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3977,2910
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,ethanol,CCO,0.01514,0.2647159106323999,-0.57721995483695,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3978,2911
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,ethanol,CCO,0.01996,0.3490499562258799,-0.4571124121221641,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3979,2912
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,ethanol,CCO,0.02536,0.4436124417914738,-0.3529962818970704,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3980,2913
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,ethanol,CCO,0.03201,0.5605333293649963,-0.2513985591101152,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3981,2914
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,ethanol,CCO,0.04065,0.7141019375693078,-0.1462397885545309,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3982,2915
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,ethanol,CCO,0.05275,0.9333834896997948,-0.029939885468958,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3983,2916
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,ethanol,CCO,0.0665,1.1870302647842352,0.0744617919632087,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3984,2917
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,ethanol,CCO,0.0843899999999999,1.526898034369622,0.1838100360156954,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,3985,2918
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,298.2,ethanol,CCO,0.00011,0.0018748379628882,-2.727036261197284,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,4097,2983
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.2,ethanol,CCO,0.00016,0.0027119965949241,-2.566710860087641,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,4098,2984
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.2,ethanol,CCO,0.0002299999999999,0.0038769498625884,-2.4115098153306724,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,4099,2985
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.2,ethanol,CCO,0.00036,0.0060349038419538,-2.219329645407817,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,4100,2986
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.2,ethanol,CCO,0.00053,0.008835938935484,-2.0537472941670543,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,4101,2987
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,293.15,ethanol,CCO,0.0105,0.1818630009157233,-0.7402556469098661,Fluconazole,86386-73-4,3365.0,Yes,10.1016/j.molliq.2021.115987,4167,3025
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,ethanol,CCO,0.0038309999999999,0.0670019553087249,-1.173912523158893,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4205,3035
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,ethanol,CCO,0.0051449999999999,0.0895368790118183,-1.047998047897271,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4206,3036
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,ethanol,CCO,0.007088,0.1229253966680943,-0.9103583816102104,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4207,3037
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,ethanol,CCO,0.009132,0.1579504808056294,-0.8014790477524131,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4208,3038
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,ethanol,CCO,0.01158,0.1997403171030986,-0.6995342649832866,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4209,3039
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,ethanol,CCO,0.0148399999999999,0.2553370099493483,-0.5928862316044805,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4210,3040
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,ethanol,CCO,0.01856,0.3187065278947515,-0.496609041014392,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4211,3041
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,ethanol,CCO,0.02274,0.3900161597272943,-0.4089173982683746,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4212,3042
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,ethanol,CCO,0.0275,0.4711916142774772,-0.3268024472222815,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,4213,3043
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,ethanol,CCO,1.7100000000000002e-05,0.0002979283864017,-3.525888115548571,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4336,3128
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,ethanol,CCO,1.9e-05,0.0003289563033508,-3.4828617873811933,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4337,3129
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,ethanol,CCO,2.09e-05,0.0003599018109491,-3.4438159680644125,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4338,3130
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,ethanol,CCO,2.32e-05,0.0003976206337721,-3.40053108679763,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4339,3131
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,ethanol,CCO,2.57e-05,0.0004381703484337,-3.358357015062217,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4340,3132
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,ethanol,CCO,2.86e-05,0.0004848027689603,-3.3144349083534244,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4341,3133
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,ethanol,CCO,3.17e-05,0.0005342564462291,-3.2722502290238022,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4342,3134
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,ethanol,CCO,3.48e-05,0.0005833062397113,-3.2341033778341264,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4343,3135
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,ethanol,CCO,3.88e-05,0.0006465513837039,-3.189396954507783,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4344,3136
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,ethanol,CCO,4.32e-05,0.0007157017598797,-3.14526791487334,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,4345,3137
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,ethanol,CCO,0.006201,0.1087105075776741,-0.9637284764982996,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4373,3149
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,ethanol,CCO,0.007228,0.126050619371182,-0.8994550160024044,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4374,3150
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,ethanol,CCO,0.008511,0.1478159705140354,-0.8302786408301214,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4375,3151
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,ethanol,CCO,0.01016,0.1759136584234931,-0.7547004394074122,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4376,3152
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,ethanol,CCO,0.01207,0.2082954563366282,-0.6813202034533681,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4377,3153
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,ethanol,CCO,0.0143399999999999,0.2466088491357699,-0.6079913435477422,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4378,3154
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,ethanol,CCO,0.01706,0.2925019458367971,-0.5338712404762527,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4379,3155
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,ethanol,CCO,0.0200999999999999,0.3438084641275306,-0.4636834357390419,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4380,3156
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,ethanol,CCO,0.0238499999999999,0.4071236145899182,-0.3902737062949916,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,4381,3157
COc1cccc(C(=O)O)c1OC,278.15,ethanol,CCO,0.01309,0.2310843022892975,-0.6362295554325637,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4382,3158
COc1cccc(C(=O)O)c1OC,283.15,ethanol,CCO,0.01647,0.2899227848931203,-0.5377176523079651,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4383,3159
COc1cccc(C(=O)O)c1OC,288.15,ethanol,CCO,0.02016,0.3542941912919392,-0.4506359679336521,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4384,3160
COc1cccc(C(=O)O)c1OC,293.15,ethanol,CCO,0.02516,0.4423317853828694,-0.3542518516762993,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4385,3161
COc1cccc(C(=O)O)c1OC,298.15,ethanol,CCO,0.03044,0.5352647677864276,-0.2714313418202023,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4386,3162
COc1cccc(C(=O)O)c1OC,303.15,ethanol,CCO,0.03839,0.6767149618340033,-0.1695942213736106,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4387,3163
COc1cccc(C(=O)O)c1OC,308.15,ethanol,CCO,0.04659,0.8235495781542898,-0.0843102509317336,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4388,3164
COc1cccc(C(=O)O)c1OC,313.15,ethanol,CCO,0.05918,1.0543157255555529,0.0229706842483054,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4389,3165
COc1cccc(C(=O)O)c1OC,318.15,ethanol,CCO,0.07144,1.2819938547496197,0.1078859433928401,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4390,3166
COc1cccc(C(=O)O)c1OC,323.15,ethanol,CCO,0.0884099999999999,1.60668749877225,0.2059314145626611,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,4391,3167
CC(=O)c1cccc(O)c1,289.15,ethanol,CCO,0.1656,3.416346834447189,0.5335619547102477,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4466,3211
CC(=O)c1cccc(O)c1,292.15,ethanol,CCO,0.1746,3.6292564461150554,0.5598176568744955,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4467,3212
CC(=O)c1cccc(O)c1,295.15,ethanol,CCO,0.1898999999999999,4.008495510557196,0.6029814015316786,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4468,3213
CC(=O)c1cccc(O)c1,298.15,ethanol,CCO,0.2094,4.515632264380736,0.6547185674307491,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4469,3214
CC(=O)c1cccc(O)c1,301.15,ethanol,CCO,0.2251,4.934291663716648,0.6932248168600399,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4470,3215
CC(=O)c1cccc(O)c1,304.15,ethanol,CCO,0.2448999999999999,5.490627233172019,0.7396219598135837,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4471,3216
CC(=O)c1cccc(O)c1,307.15,ethanol,CCO,0.263,6.020931149773241,0.7796636610147345,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4472,3217
CC(=O)c1cccc(O)c1,310.15,ethanol,CCO,0.2871,6.771935198902529,0.8307127936640533,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4473,3218
CC(=O)c1cccc(O)c1,313.15,ethanol,CCO,0.3079,7.45663876256335,0.8725431041707847,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4474,3219
CC(=O)c1cccc(O)c1,316.15,ethanol,CCO,0.3346,8.398505923713891,0.924202032871478,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4475,3220
CC(=O)c1cccc(O)c1,319.15,ethanol,CCO,0.3607,9.39113587284134,0.9727181240523756,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4476,3221
CC(=O)c1cccc(O)c1,322.15,ethanol,CCO,0.3911,10.65445514822322,1.0275312454936418,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4477,3222
CC(=O)c1cccc(O)c1,325.15,ethanol,CCO,0.42,11.970665821505523,1.0781183070115787,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,4478,3223
NC(=O)c1nc(F)cnc1O,293.15,ethanol,CCO,0.00206,0.0353780297104018,-1.4512663576820175,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4613,3345
NC(=O)c1nc(F)cnc1O,298.15,ethanol,CCO,0.0023799999999999,0.0406734030160942,-1.3906894900177451,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4614,3346
NC(=O)c1nc(F)cnc1O,303.15,ethanol,CCO,0.00252,0.0428235810562485,-1.3683170183134317,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4615,3347
NC(=O)c1nc(F)cnc1O,308.15,ethanol,CCO,0.00279,0.047151370422417,-1.3265056802703543,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4616,3348
NC(=O)c1nc(F)cnc1O,313.15,ethanol,CCO,0.00318,0.0534703025529364,-1.2718873585086168,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4617,3349
NC(=O)c1nc(F)cnc1O,318.15,ethanol,CCO,0.00339,0.0566798805827985,-1.2465710734260989,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4618,3350
NC(=O)c1nc(F)cnc1O,323.15,ethanol,CCO,0.00366,0.0608559568791056,-1.2156969044823185,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4619,3351
NC(=O)c1nc(F)cnc1O,328.15,ethanol,CCO,0.00395,0.0653010265976599,-1.1850799911262393,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4620,3352
NC(=O)c1nc(F)cnc1O,333.15,ethanol,CCO,0.00458,0.0753445789203317,-1.1229479899277433,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,4621,3353
O=C(O)/C=C/c1ccccc1,283.15,ethanol,CCO,0.0519,0.9477407868423264,-0.0233104287353307,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4649,3367
O=C(O)/C=C/c1ccccc1,288.15,ethanol,CCO,0.0576999999999999,1.054424020802906,0.0230152910125725,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4650,3368
O=C(O)/C=C/c1ccccc1,293.15,ethanol,CCO,0.0668,1.2267966599644875,0.0887725849164414,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4651,3369
O=C(O)/C=C/c1ccccc1,298.15,ethanol,CCO,0.0703,1.2891729790305493,0.1103111941557559,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4652,3370
O=C(O)/C=C/c1ccccc1,303.15,ethanol,CCO,0.0810999999999999,1.4960263404804783,0.1749392402026499,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4653,3371
O=C(O)/C=C/c1ccccc1,308.15,ethanol,CCO,0.0895,1.6566082757534066,0.2192198265901292,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4654,3372
O=C(O)/C=C/c1ccccc1,313.15,ethanol,CCO,0.0978999999999999,1.818989840756297,0.2598302734913002,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4655,3373
O=C(O)/C=C/c1ccccc1,318.15,ethanol,CCO,0.111,2.080538164729235,0.3181756867616449,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4656,3374
O=C(O)/C=C/c1ccccc1,323.15,ethanol,CCO,0.1225,2.312695950500114,0.3641185399475591,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,4657,3375
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,288.15,ethanol,CCO,2.81e-05,0.0004838906078971,-3.315252807273505,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,4857,3528
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,293.15,ethanol,CCO,3.17e-05,0.000543305225554,-3.2649561178663475,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,4858,3529
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,298.15,ethanol,CCO,3.91e-05,0.0006666416423232,-3.176107561263028,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,4859,3530
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,303.15,ethanol,CCO,4.87e-05,0.0008255373926701,-3.083263250611345,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,4860,3531
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,308.15,ethanol,CCO,5.95e-05,0.001002812060467,-2.998780451575835,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,4861,3532
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,313.15,ethanol,CCO,7.34e-05,0.0012303543322614,-2.9099697971906644,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,4862,3533
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,318.15,ethanol,CCO,8.87e-05,0.0014781435491977,-2.8302833875939792,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,4863,3534
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,ethanol,CCO,0.0146,0.259541219665666,-0.5857936588107582,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4883,3536
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,ethanol,CCO,0.0179,0.3175452841947807,-0.4981943325025857,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4884,3537
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,ethanol,CCO,0.0208,0.3677632173507286,-0.4344317098462942,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4885,3538
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,ethanol,CCO,0.0243,0.4288630575977654,-0.3676813624166308,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4886,3539
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,ethanol,CCO,0.0292,0.5154943817233072,-0.287776063648868,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4887,3540
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,ethanol,CCO,0.0352,0.622019598765382,-0.2061959312230677,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4888,3541
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,ethanol,CCO,0.0423,0.7486822165841449,-0.1257024825272294,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4889,3542
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,ethanol,CCO,0.0506,0.8982102998861725,-0.0466219691373859,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4890,3543
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,ethanol,CCO,0.0594,1.0584826289303484,0.0246837350794753,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,4891,3544
O=C(NCCO[N+](=O)[O-])c1cccnc1,278.15,ethanol,CCO,0.001532,0.0267320929276493,-1.572967037826094,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5117,3694
O=C(NCCO[N+](=O)[O-])c1cccnc1,283.15,ethanol,CCO,0.00167,0.0289613438026996,-1.538181290798185,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5118,3695
O=C(NCCO[N+](=O)[O-])c1cccnc1,288.15,ethanol,CCO,0.001808,0.0311898301849512,-1.50598698978083,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5119,3696
O=C(NCCO[N+](=O)[O-])c1cccnc1,293.15,ethanol,CCO,0.001946,0.0334163990825466,-1.4760403510565308,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5120,3697
O=C(NCCO[N+](=O)[O-])c1cccnc1,298.15,ethanol,CCO,0.002084,0.0356042981221827,-1.4484975711824142,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5121,3698
O=C(NCCO[N+](=O)[O-])c1cccnc1,303.15,ethanol,CCO,0.002222,0.0377482452653743,-1.4231032318302197,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5122,3699
O=C(NCCO[N+](=O)[O-])c1cccnc1,308.15,ethanol,CCO,0.00236,0.0398671225071437,-1.399385109317972,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5123,3700
O=C(NCCO[N+](=O)[O-])c1cccnc1,313.15,ethanol,CCO,0.002498,0.0419740546296799,-1.3770190765773322,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5124,3701
O=C(NCCO[N+](=O)[O-])c1cccnc1,318.15,ethanol,CCO,0.002635,0.0440231348246838,-1.3563190351904908,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5125,3702
O=C(NCCO[N+](=O)[O-])c1cccnc1,323.15,ethanol,CCO,0.002805,0.0465996172640714,-1.3316176502796224,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,5126,3703
Nc1cc(-c2ccncc2)c[nH]c1=O,278.15,ethanol,CCO,2.654e-05,0.0004624031590261,-3.3349792075829408,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5147,3724
Nc1cc(-c2ccncc2)c[nH]c1=O,283.15,ethanol,CCO,3.182e-05,0.0005509223036225,-3.258909645226724,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5148,3725
Nc1cc(-c2ccncc2)c[nH]c1=O,288.15,ethanol,CCO,3.712e-05,0.0006392235369598,-3.194347242167785,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5149,3726
Nc1cc(-c2ccncc2)c[nH]c1=O,293.15,ethanol,CCO,4.406e-05,0.0007551521805987,-3.121965519186211,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5150,3727
Nc1cc(-c2ccncc2)c[nH]c1=O,298.15,ethanol,CCO,5.067e-05,0.0008639161855819,-3.06352838935552,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5151,3728
Nc1cc(-c2ccncc2)c[nH]c1=O,303.15,ethanol,CCO,5.835e-05,0.0009891287829765,-3.004747160278508,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5152,3729
Nc1cc(-c2ccncc2)c[nH]c1=O,308.15,ethanol,CCO,6.702e-05,0.0011295625165382,-2.9470897277040145,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5153,3730
Nc1cc(-c2ccncc2)c[nH]c1=O,313.15,ethanol,CCO,7.536e-05,0.0012632109567185,-2.8985241160414112,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5154,3731
Nc1cc(-c2ccncc2)c[nH]c1=O,318.15,ethanol,CCO,8.469e-05,0.0014113131358657,-2.8503766162309905,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5155,3732
Nc1cc(-c2ccncc2)c[nH]c1=O,323.15,ethanol,CCO,9.665e-05,0.0016013026093494,-2.7955265886603318,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,5156,3733
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,ethanol,CCO,0.0223,0.3948895197611194,-0.4035243921442157,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5273,3820
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,ethanol,CCO,0.02418,0.4266927369856217,-0.3698847494863919,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5274,3821
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,ethanol,CCO,0.0272,0.4791993217267919,-0.3194838053318501,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5275,3822
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,ethanol,CCO,0.03135,0.5517843294576201,-0.2582306375406358,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5276,3823
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,ethanol,CCO,0.03624,0.6373910033351523,-0.1955940708112561,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5277,3824
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,ethanol,CCO,0.04244,0.74694069354253,-0.1267138794291985,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5278,3825
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,ethanol,CCO,0.04898,0.8632396799021983,-0.0638686049719271,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5279,3826
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,ethanol,CCO,0.05702,1.0075792154208978,0.0032792001905912,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5280,3827
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,ethanol,CCO,0.06766,1.202229146759635,0.0799872527653798,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5281,3828
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,ethanol,CCO,0.08025,1.4367436873100716,0.1573792976293477,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,5282,3829
O=Cc1cc(C=O)cc(C=O)c1,283.15,ethanol,CCO,0.001805,0.0313067637607925,-1.5043618239024403,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5292,3839
O=Cc1cc(C=O)cc(C=O)c1,288.15,ethanol,CCO,0.002082,0.0359264692295419,-1.4445854621572638,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5293,3840
O=Cc1cc(C=O)cc(C=O)c1,293.15,ethanol,CCO,0.002508,0.0430912372067735,-1.365611036560015,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5294,3841
O=Cc1cc(C=O)cc(C=O)c1,298.15,ethanol,CCO,0.002974,0.0508549440078945,-1.293666819516599,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5295,3842
O=Cc1cc(C=O)cc(C=O)c1,303.15,ethanol,CCO,0.003649,0.0620794899202745,-1.207051860140979,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5296,3843
O=Cc1cc(C=O)cc(C=O)c1,308.15,ethanol,CCO,0.004286,0.072542796696192,-1.139405705354553,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5297,3844
O=Cc1cc(C=O)cc(C=O)c1,313.15,ethanol,CCO,0.005202,0.0876471318535613,-1.0572622910995884,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5298,3845
O=Cc1cc(C=O)cc(C=O)c1,318.15,ethanol,CCO,0.006144,0.1030106700283815,-0.9871177879701288,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5299,3846
O=Cc1cc(C=O)cc(C=O)c1,323.15,ethanol,CCO,0.007034,0.1173539095189861,-0.9305024377719018,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,5300,3847
O=C(O)[C@@H]1CSCN1,283.15,ethanol,CCO,9e-05,0.0015583247116608,-2.8073420423058755,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,5364,3899
O=C(O)[C@@H]1CSCN1,293.15,ethanol,CCO,0.000125,0.0021425706714066,-2.669064844225886,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,5365,3900
O=C(O)[C@@H]1CSCN1,303.15,ethanol,CCO,0.00018,0.0030516682740026,-2.5154626773358078,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,5366,3901
O=C(O)[C@@H]1CSCN1,313.15,ethanol,CCO,0.000254,0.0042583985563993,-2.370753694061472,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,5367,3902
O=C(O)[C@@H]1CSCN1,323.15,ethanol,CCO,0.000348,0.0057671331860566,-2.239040018885345,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,5368,3903
COc1cc2c(cc1OC)C(=O)CC2,283.15,ethanol,CCO,0.008258,0.1441625755578783,-0.8411474673432134,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5439,3966
COc1cc2c(cc1OC)C(=O)CC2,288.15,ethanol,CCO,0.011225,0.1954868467465663,-0.7088824586136835,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5440,3967
COc1cc2c(cc1OC)C(=O)CC2,293.15,ethanol,CCO,0.014072,0.244614095197404,-0.6115185215839345,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5441,3968
COc1cc2c(cc1OC)C(=O)CC2,298.15,ethanol,CCO,0.019318,0.3358401828892657,-0.4738673422568591,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5442,3969
COc1cc2c(cc1OC)C(=O)CC2,303.15,ethanol,CCO,0.024209,0.4205393893810044,-0.3761933202236069,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5443,3970
COc1cc2c(cc1OC)C(=O)CC2,308.15,ethanol,CCO,0.031701,0.5517473045837754,-0.2582597797925006,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5444,3971
COc1cc2c(cc1OC)C(=O)CC2,313.15,ethanol,CCO,0.041188,0.7200116239292327,-0.1426604922248784,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5445,3972
COc1cc2c(cc1OC)C(=O)CC2,318.15,ethanol,CCO,0.051926,0.9126349603891888,-0.0397028986870749,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5446,3973
COc1cc2c(cc1OC)C(=O)CC2,323.15,ethanol,CCO,0.063588,1.1249617895655215,0.0511377714583435,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,5447,3974
O=C(O)COc1ccc(Cl)cc1,283.15,ethanol,CCO,0.03084,0.5509285110766056,-0.2589047518908972,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5520,4024
O=C(O)COc1ccc(Cl)cc1,288.15,ethanol,CCO,0.03472,0.6193770047297907,-0.2080449224928665,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5521,4025
O=C(O)COc1ccc(Cl)cc1,293.15,ethanol,CCO,0.04064,0.7260105722728086,-0.1390570549936929,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5522,4026
O=C(O)COc1ccc(Cl)cc1,298.15,ethanol,CCO,0.04724,0.8453276473777149,-0.0729749267096373,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5523,4027
O=C(O)COc1ccc(Cl)cc1,303.15,ethanol,CCO,0.05447,0.9764920232753986,-0.0103313000070815,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5524,4028
O=C(O)COc1ccc(Cl)cc1,308.15,ethanol,CCO,0.06426,1.1573434763944674,0.0634622679969262,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5525,4029
O=C(O)COc1ccc(Cl)cc1,313.15,ethanol,CCO,0.07957,1.4489748824873818,0.1610608571815435,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5526,4030
O=C(O)COc1ccc(Cl)cc1,318.15,ethanol,CCO,0.09623,1.7742182149428116,0.2490070336001817,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5527,4031
O=C(O)COc1ccc(Cl)cc1,323.15,ethanol,CCO,0.1135,2.121029446781053,0.3265466979770745,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,5528,4032
Nc1cccc(C(=O)O)c1,283.15,ethanol,CCO,0.008206,0.1432472838642367,-0.8439136040129798,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5557,4056
Nc1cccc(C(=O)O)c1,288.15,ethanol,CCO,0.009548,0.1659998310463631,-0.7798923539820506,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5558,4057
Nc1cccc(C(=O)O)c1,293.15,ethanol,CCO,0.01067,0.1848392056060233,-0.7332059066414406,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5559,4058
Nc1cccc(C(=O)O)c1,298.15,ethanol,CCO,0.0117,0.201834668864333,-0.6950042335238715,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5560,4059
Nc1cccc(C(=O)O)c1,303.15,ethanol,CCO,0.01366,0.23475275136658,-0.6293893089816764,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5561,4060
Nc1cccc(C(=O)O)c1,308.15,ethanol,CCO,0.01538,0.2632476020120182,-0.579635576221076,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5562,4061
Nc1cccc(C(=O)O)c1,313.15,ethanol,CCO,0.0182,0.3107067045488551,-0.5076493752704334,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5563,4062
Nc1cccc(C(=O)O)c1,318.15,ethanol,CCO,0.02177,0.3708274890973999,-0.4308280794875933,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5564,4063
Nc1cccc(C(=O)O)c1,323.15,ethanol,CCO,0.02412,0.4094590385495712,-0.3877895376683163,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,5565,4064
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,ethanol,CCO,0.03748,0.6784192577361741,-0.1685018326118247,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5566,4065
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,ethanol,CCO,0.04404,0.7975978042516395,-0.0982160502865577,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5567,4066
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,ethanol,CCO,0.05289,0.9616162946911798,-0.0169981861124404,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5568,4067
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,ethanol,CCO,0.06206,1.133985669663414,0.0546075663510437,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5569,4068
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,ethanol,CCO,0.07185,1.319797506637813,0.1205073035575009,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5570,4069
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,ethanol,CCO,0.08259,1.5259862974084346,0.183550633889751,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5571,4070
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,ethanol,CCO,0.09548,1.7789796398425035,0.2501709776765891,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5572,4071
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,ethanol,CCO,0.1109,2.090658990641278,0.3202832004119543,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5573,4072
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,ethanol,CCO,0.1255,2.3913237708009043,0.3786383809475628,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5574,4073
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,ethanol,CCO,0.1455,2.8208533105651004,0.4503805026500399,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,5575,4074
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.25,ethanol,CCO,4e-05,0.0006892610938815,-3.161616235054929,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5895,4357
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.15,ethanol,CCO,5e-05,0.0008569639882284,-3.067037427834389,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5896,4358
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.25,ethanol,CCO,7.4e-05,0.0012541203607694,-2.901660781280753,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5897,4359
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.55,ethanol,CCO,8.999999999999999e-05,0.0015162573837082,-2.8192270712393537,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5898,4360
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.45,ethanol,CCO,0.000113,0.0018932854130651,-2.722783911141433,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5899,4361
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,317.85,ethanol,CCO,0.0001409999999999,0.0023507148419213,-2.628800050624619,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5900,4362
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.25,ethanol,CCO,0.00017,0.0028168618349436,-2.5502344543252367,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5901,4363
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.25,ethanol,CCO,0.0002,0.0032950827598869,-2.482133673115236,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5902,4364
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.25,ethanol,CCO,0.000243,0.0039806460442991,-2.400046437799446,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5903,4365
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.25,ethanol,CCO,0.000285,0.004641817997321,-2.3333118919517872,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5904,4366
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,343.15,ethanol,CCO,0.0003599999999999,0.0058303173848422,-2.2343078029195795,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,5905,4367
Nc1ccccn1,273.15,ethanol,CCO,0.3621,9.943561542537909,0.9975419660102464,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,5982,4434
Nc1ccccn1,278.15,ethanol,CCO,0.3948,11.36544833789815,1.0555865722065878,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,5983,4435
Nc1ccccn1,283.15,ethanol,CCO,0.4378999999999999,13.48769448103472,1.1299377198916178,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,5984,4436
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,ethanol,CCO,0.002185,0.0379120940413065,-1.4212222270357646,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,5999,4445
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,ethanol,CCO,0.002284,0.0394201099847422,-1.4042821683442466,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6000,4446
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,ethanol,CCO,0.002708,0.0465368707900748,-1.332202822688583,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6001,4447
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,ethanol,CCO,0.003228,0.0552123708368447,-1.2579636037156434,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6002,4448
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,ethanol,CCO,0.004122,0.0701598232896354,-1.153911513490831,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6003,4449
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,ethanol,CCO,0.004901,0.0830032608102265,-1.080904845888136,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6004,4450
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,ethanol,CCO,0.005855,0.0987141547823007,-1.0056205686770108,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6005,4451
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,ethanol,CCO,0.0070869999999999,0.1189339122249896,-0.924694295152011,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6006,4452
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,ethanol,CCO,0.00846,0.1413480106429386,-0.8497102994692906,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6007,4453
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,ethanol,CCO,0.0103249999999999,0.1717914374466585,-0.7649984863856844,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,6008,4454
O=[N+]([O-])n1cccn1,293.15,ethanol,CCO,0.013601,0.2363137924011603,-0.6265109301284804,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,6147,4570
O=[N+]([O-])n1cccn1,298.15,ethanol,CCO,0.016835,0.2919344929601093,-0.5347145887487705,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,6148,4571
O=[N+]([O-])n1cccn1,303.15,ethanol,CCO,0.0207189999999999,0.3586312248837369,-0.445351900483986,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,6149,4572
O=[N+]([O-])n1cccn1,308.15,ethanol,CCO,0.026688,0.4621050264824158,-0.335259307478473,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,6150,4573
O=[N+]([O-])n1cccn1,313.15,ethanol,CCO,0.033407,0.5792900858353183,-0.2371039040986609,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,6151,4574
O=[N+]([O-])n1cccn1,318.15,ethanol,CCO,0.044896,0.7832699304311868,-0.1060885456117052,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,6152,4575
O=[N+]([O-])n1cccn1,323.15,ethanol,CCO,0.058669,1.0325138859651115,0.0138959010620675,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,6153,4576
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,ethanol,CCO,0.003227,0.056100179661462,-1.2510357479086047,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6163,4577
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,ethanol,CCO,0.004174,0.0722349025087371,-1.141252909018438,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6164,4578
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,ethanol,CCO,0.005319,0.0916489888162349,-1.0378723223433572,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6165,4579
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,ethanol,CCO,0.006559,0.1125297008793106,-0.9487328355474364,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6166,4580
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,ethanol,CCO,0.008386,0.1433377153606062,-0.8436395219690955,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6167,4581
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,ethanol,CCO,0.010791,0.1838590287352994,-0.7355150384432537,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6168,4582
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,ethanol,CCO,0.013956,0.2372057983286596,-0.624874699155316,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6169,4583
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,ethanol,CCO,0.018363,0.3117372850686642,-0.5062112512002769,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6170,4584
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,ethanol,CCO,0.024189,0.4107424337050382,-0.3864304279669503,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,6171,4585
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,ethanol,CCO,0.0073,0.1266290962162228,-0.8974664927840512,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6305,4685
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,ethanol,CCO,0.0084,0.1451822826995629,-0.8380863794712913,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6306,4686
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,ethanol,CCO,0.0096,0.1652567857492401,-0.781840698541597,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6307,4687
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,ethanol,CCO,0.0117,0.2006705790664447,-0.6975162961010198,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6308,4688
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,ethanol,CCO,0.013,0.2219744257012129,-0.6536970589576439,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6309,4689
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,ethanol,CCO,0.0152,0.2587008243095157,-0.587202187470145,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6310,4690
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,ethanol,CCO,0.017,0.2881707338589621,-0.5403501275086604,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6311,4691
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,ethanol,CCO,0.0186,0.3139760105811988,-0.5031035330421109,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6312,4692
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,ethanol,CCO,0.0202,0.3394829656169827,-0.4691820126180854,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,6313,4693
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,280.6,ethanol,CCO,0.000668,0.0116148887801382,-1.9349849444865197,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,6469,4831
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,285.2,ethanol,CCO,0.000755,0.0130628237124817,-1.8839629340719448,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,6470,4832
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,288.4,ethanol,CCO,0.000917,0.015812569604909,-1.8009975497671356,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,6471,4833
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,294.2,ethanol,CCO,0.001106,0.0189534468214065,-1.722311798920476,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,6472,4834
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,304.2,ethanol,CCO,0.0016719999999999,0.0283515192291659,-1.547423664278462,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,6473,4835
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,313.7,ethanol,CCO,0.002535,0.0425643414246831,-1.3709540818261428,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,6474,4836
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,322.8,ethanol,CCO,0.00377,0.0627260906114876,-1.2025517789183604,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,6475,4837
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,330.0,ethanol,CCO,0.0052699999999999,0.0870921088157578,-1.0600211934771526,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,6476,4838
c1ccc2[nH]cnc2c1,283.15,ethanol,CCO,0.07673,1.438841097437178,0.1580128340222615,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6643,4972
c1ccc2[nH]cnc2c1,288.15,ethanol,CCO,0.08367,1.572340252502854,0.1965465326669322,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6644,4973
c1ccc2[nH]cnc2c1,293.15,ethanol,CCO,0.0911,1.7178020872846254,0.234973126112568,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6645,4974
c1ccc2[nH]cnc2c1,298.15,ethanol,CCO,0.0993,1.879610168500947,0.2740677858465011,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6646,4975
c1ccc2[nH]cnc2c1,303.15,ethanol,CCO,0.1092,2.077921169045908,0.3176290675244469,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6647,4976
c1ccc2[nH]cnc2c1,308.15,ethanol,CCO,0.1182,2.2590410537319543,0.3539241234600888,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6648,4977
c1ccc2[nH]cnc2c1,313.15,ethanol,CCO,0.1248,2.3900640573993157,0.3784095408653921,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6649,4978
c1ccc2[nH]cnc2c1,318.15,ethanol,CCO,0.1395,2.701330996204579,0.4315778018912385,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6650,4979
c1ccc2[nH]cnc2c1,323.15,ethanol,CCO,0.1523,2.9763725912533974,0.4736872965636031,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,6651,4980
CC[C@H](C)[C@H](N)C(=O)O,283.15,ethanol,CCO,0.0001993,0.0034512007505723,-2.462029777790498,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6652,4981
CC[C@H](C)[C@H](N)C(=O)O,288.15,ethanol,CCO,0.0002267999999999,0.003906341687744,-2.4082297716442658,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6653,4982
CC[C@H](C)[C@H](N)C(=O)O,293.15,ethanol,CCO,0.0002848,0.0048824133249206,-2.311365457787741,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6654,4983
CC[C@H](C)[C@H](N)C(=O)O,298.15,ethanol,CCO,0.0003627,0.0061859129310173,-2.2085961971431933,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6655,4984
CC[C@H](C)[C@H](N)C(=O)O,303.15,ethanol,CCO,0.0005317999999999,0.009019157889392,-2.044834010247785,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6656,4985
CC[C@H](C)[C@H](N)C(=O)O,308.15,ethanol,CCO,0.0007161,0.0120770683673854,-1.918038475183814,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6657,4986
CC[C@H](C)[C@H](N)C(=O)O,313.15,ethanol,CCO,0.0008807999999999,0.014776183153163,-1.8304377343846083,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6658,4987
CC[C@H](C)[C@H](N)C(=O)O,318.15,ethanol,CCO,0.00101,0.0168466945554535,-1.773485298184269,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6659,4988
CC[C@H](C)[C@H](N)C(=O)O,323.15,ethanol,CCO,0.00118,0.0195715108885247,-1.708375646226477,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,6660,4989
Nc1ncccn1,272.65,ethanol,CCO,0.009958,0.1762867266002225,-0.7537803864034213,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6739,5053
Nc1ncccn1,278.25,ethanol,CCO,0.01376,0.2430507043852487,-0.614303115958773,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6740,5054
Nc1ncccn1,283.55,ethanol,CCO,0.01841,0.3248413002718922,-0.4883287597882671,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6741,5055
Nc1ncccn1,288.15,ethanol,CCO,0.02339,0.4124181063858754,-0.3846622761459052,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6742,5056
Nc1ncccn1,293.15,ethanol,CCO,0.03022,0.5340625059638063,-0.2724079107494593,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6743,5057
Nc1ncccn1,297.85,ethanol,CCO,0.03845,0.681737051702965,-0.1663831019046378,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6744,5058
Nc1ncccn1,302.65,ethanol,CCO,0.04845,0.863433894199204,-0.0637709070640919,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6745,5059
Nc1ncccn1,307.25,ethanol,CCO,0.05997,1.0762642359722157,0.0319189090036747,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6746,5060
Nc1ncccn1,312.55,ethanol,CCO,0.07645,1.388186977947858,0.1424479661346924,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6747,5061
Nc1ncccn1,317.35,ethanol,CCO,0.09452,1.7410508992784042,0.2408114678161358,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6748,5062
Nc1ncccn1,323.35,ethanol,CCO,0.1226,2.314653044804801,0.3644859016091205,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,6749,5063
C=CC(=O)NC(C)(C)C,284.95,ethanol,CCO,0.001359,0.0235337570535204,-1.6283087342195934,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6759,5073
C=CC(=O)NC(C)(C)C,287.95,ethanol,CCO,0.001519,0.0262221181604519,-1.581332229951763,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6760,5074
C=CC(=O)NC(C)(C)C,291.15,ethanol,CCO,0.001704,0.0293175730520527,-1.532871984021576,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6761,5075
C=CC(=O)NC(C)(C)C,294.15,ethanol,CCO,0.002097,0.035973826990116,-1.4440133583371626,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6762,5076
C=CC(=O)NC(C)(C)C,297.15,ethanol,CCO,0.002404,0.0411159460895838,-1.3859897120506095,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6763,5077
C=CC(=O)NC(C)(C)C,300.15,ethanol,CCO,0.002829,0.0482439640334303,-1.3165570149824195,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6764,5078
C=CC(=O)NC(C)(C)C,304.15,ethanol,CCO,0.003441,0.0584546819578663,-1.2331806980687343,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6765,5079
C=CC(=O)NC(C)(C)C,307.15,ethanol,CCO,0.00392,0.0663998727824512,-1.177832752709277,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6766,5080
C=CC(=O)NC(C)(C)C,310.15,ethanol,CCO,0.004631,0.0782346035289539,-1.1066011139774297,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6767,5081
C=CC(=O)NC(C)(C)C,313.15,ethanol,CCO,0.005219,0.0879350631022171,-1.0558379204271424,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6768,5082
C=CC(=O)NC(C)(C)C,316.15,ethanol,CCO,0.005976,0.1004089929452959,-0.998227388668942,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6769,5083
C=CC(=O)NC(C)(C)C,319.15,ethanol,CCO,0.006771,0.1134697527396288,-0.9451198915013048,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6770,5084
C=CC(=O)NC(C)(C)C,324.15,ethanol,CCO,0.008637,0.144186718611791,-0.8410747416918797,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6771,5085
C=CC(=O)NC(C)(C)C,330.15,ethanol,CCO,0.01126,0.1871778786082327,-0.7277454791345682,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6772,5086
C=CC(=O)NC(C)(C)C,335.15,ethanol,CCO,0.01417,0.2348836670551606,-0.6291471814106977,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,6773,5087
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,278.15,ethanol,CCO,0.000809,0.0141061453855065,-1.8505916443962909,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6774,5088
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,283.15,ethanol,CCO,0.000911,0.0157866710493248,-1.801709440436977,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6775,5089
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,288.15,ethanol,CCO,0.001067,0.0183931760626084,-1.7353432719925892,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6776,5090
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,293.15,ethanol,CCO,0.001179,0.0202300517128553,-1.694003007067109,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6777,5091
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,298.15,ethanol,CCO,0.001327,0.0226540739816137,-1.644853685543711,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6778,5092
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,303.15,ethanol,CCO,0.001592,0.0270284815991037,-1.5681783513287606,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6779,5093
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,308.15,ethanol,CCO,0.001874,0.0316417838417764,-1.4997390406357385,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6780,5094
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,313.15,ethanol,CCO,0.002171,0.0364674978677659,-1.438094033766032,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6781,5095
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,318.15,ethanol,CCO,0.002565,0.0428506323129602,-1.3680427651526064,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6782,5096
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,323.15,ethanol,CCO,0.002726,0.0452835985085797,-1.3440590687826306,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6783,5097
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,328.15,ethanol,CCO,0.003184,0.05259713782751,-1.279037888156885,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6784,5098
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,333.15,ethanol,CCO,0.003873,0.0636686556028001,-1.1960743203960864,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,6785,5099
CCOC(=O)c1ccc(N)cc1,283.15,ethanol,CCO,0.0522,0.9535207725399156,-0.02066984136869,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6922,5211
CCOC(=O)c1ccc(N)cc1,287.15,ethanol,CCO,0.0611,1.122674454437652,0.0502538407334551,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6923,5212
CCOC(=O)c1ccc(N)cc1,291.15,ethanol,CCO,0.0712,1.3166657647880815,0.1194755434275367,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6924,5213
CCOC(=O)c1ccc(N)cc1,295.15,ethanol,CCO,0.0831,1.549794516810388,0.190274120021147,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6925,5214
CCOC(=O)c1ccc(N)cc1,299.15,ethanol,CCO,0.0982,1.8538094356596555,0.2680650883332525,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6926,5215
CCOC(=O)c1ccc(N)cc1,303.15,ethanol,CCO,0.1149,2.200464292042726,0.3425143254576419,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6927,5216
CCOC(=O)c1ccc(N)cc1,307.15,ethanol,CCO,0.1349,2.631001150753579,0.4201210380385042,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6928,5217
CCOC(=O)c1ccc(N)cc1,311.15,ethanol,CCO,0.1599,3.1969476876579086,0.5047355298758849,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6929,5218
CCOC(=O)c1ccc(N)cc1,315.15,ethanol,CCO,0.191,3.947632222782721,0.5963366852701298,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6930,5219
CCOC(=O)c1ccc(N)cc1,318.15,ethanol,CCO,0.2208,4.721767451492165,0.6741045941318033,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6931,5220
CCOC(=O)c1ccc(N)cc1,321.15,ethanol,CCO,0.2512,5.571081731925449,0.7459395299302456,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6932,5221
CCOC(=O)c1ccc(N)cc1,324.15,ethanol,CCO,0.2887,6.717211454238227,0.8271890198728163,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6933,5222
CCOC(=O)c1ccc(N)cc1,327.15,ethanol,CCO,0.3275,8.031899027554656,0.9048182401331808,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,6934,5223
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,ethanol,CCO,0.0007129,0.012496959921177,-1.9031956229947251,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6935,5224
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,ethanol,CCO,0.0007989,0.0139678098149181,-1.854871686932742,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6936,5225
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,ethanol,CCO,0.0008972,0.0156454275703995,-1.805612563618601,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6937,5226
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,ethanol,CCO,0.001118,0.0193777780114203,-1.7126960236063833,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6938,5227
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,ethanol,CCO,0.001234,0.021350057049065,-1.670600960167715,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6939,5228
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,ethanol,CCO,0.001368,0.0235889868322521,-1.6272907120440978,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6940,5229
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,ethanol,CCO,0.00166,0.0284970870134079,-1.5451995315234148,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6941,5230
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,ethanol,CCO,0.001825,0.0312471429156221,-1.5051896862464649,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6942,5231
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,ethanol,CCO,0.002014,0.0344059629531981,-1.463366282624801,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6943,5232
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,ethanol,CCO,0.002435,0.0413756090580117,-1.3832556002594434,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6944,5233
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,ethanol,CCO,0.002654,0.0449740715413413,-1.3470377935996258,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6945,5234
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,ethanol,CCO,0.002879,0.0486598250797178,-1.312829456585839,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6946,5235
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,ethanol,CCO,0.003474,0.0584310168765606,-1.2333565555853985,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6947,5236
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,ethanol,CCO,0.003778,0.0633740207216724,-1.198088738482431,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6948,5237
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,ethanol,CCO,0.004053,0.0678101718380334,-1.1687051550741752,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6949,5238
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,ethanol,CCO,0.004793,0.0797854287734214,-1.0980764166833916,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,6950,5239
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,278.15,ethanol,CCO,0.00274596,0.0479729858430986,-1.3190032501639488,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,6951,5240
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,283.15,ethanol,CCO,0.00383741,0.0666936267680685,-1.1759156652094422,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,6952,5241
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,288.15,ethanol,CCO,0.00516506,0.0894031889282572,-1.0486469900492126,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,6953,5242
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,293.15,ethanol,CCO,0.0068076,0.1174712241628512,-0.9300685054588064,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,6954,5243
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,298.15,ethanol,CCO,0.00933989,0.1607369730140946,-0.7938842145303179,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,6955,5244
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,303.15,ethanol,CCO,0.01310742,0.2251303100757246,-0.6475660304882861,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,6956,5245
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,308.15,ethanol,CCO,0.02014386,0.3464632041324149,-0.4603428825263559,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,6957,5246
CC(C)(C)c1ccc(C(=O)O)cc1,293.15,ethanol,CCO,0.0721,1.331695531761982,0.1244049425591985,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7064,5338
CC(C)(C)c1ccc(C(=O)O)cc1,298.15,ethanol,CCO,0.0882,1.6491786253214091,0.2172676973607535,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7065,5339
CC(C)(C)c1ccc(C(=O)O)cc1,303.15,ethanol,CCO,0.1032,1.9506112974973795,0.2901707352220048,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7066,5340
CC(C)(C)c1ccc(C(=O)O)cc1,308.15,ethanol,CCO,0.1215,2.3308335114314,0.3675112535081732,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7067,5341
CC(C)(C)c1ccc(C(=O)O)cc1,313.15,ethanol,CCO,0.1399,2.7262836016637872,0.4355710313340231,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7068,5342
CC(C)(C)c1ccc(C(=O)O)cc1,318.15,ethanol,CCO,0.1583,3.1338489267508924,0.4960780566316586,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7069,5343
CC(C)(C)c1ccc(C(=O)O)cc1,323.15,ethanol,CCO,0.1765,3.550673040095356,0.5503106826029377,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7070,5344
CC(C)(C)c1ccc(C(=O)O)cc1,328.15,ethanol,CCO,0.1943,3.971032943922343,0.5989034900113366,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7071,5345
CC(C)(C)c1ccc(C(=O)O)cc1,333.15,ethanol,CCO,0.2115,4.392396820115419,0.6427015684642422,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,7072,5346
On1nnc2ccccc21,278.15,ethanol,CCO,0.03181,0.5724155511375949,-0.2422885760277361,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7144,5389
On1nnc2ccccc21,280.65,ethanol,CCO,0.03311,0.5949860653288539,-0.225493205400277,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7145,5390
On1nnc2ccccc21,283.15,ethanol,CCO,0.03553,0.6377975462675386,-0.1953171559060385,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7146,5391
On1nnc2ccccc21,285.65,ethanol,CCO,0.03771,0.6771707481144023,-0.169301810466947,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7147,5392
On1nnc2ccccc21,288.15,ethanol,CCO,0.04057,0.7281492098444394,-0.1377796174284033,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7148,5393
On1nnc2ccccc21,290.65,ethanol,CCO,0.04327,0.7772397403158435,-0.1094450020009149,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7149,5394
On1nnc2ccccc21,293.15,ethanol,CCO,0.04621,0.8303363608497488,-0.0807459436850313,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7150,5395
On1nnc2ccccc21,295.65,ethanol,CCO,0.04928,0.8858745036705264,-0.0526277975528054,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7151,5396
On1nnc2ccccc21,298.15,ethanol,CCO,0.05281,0.9505561220563552,-0.0220222367366205,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7152,5397
On1nnc2ccccc21,300.65,ethanol,CCO,0.05655,1.0187112871453006,0.0080511180929375,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7153,5398
On1nnc2ccccc21,303.15,ethanol,CCO,0.0605,1.0915540057338848,0.0380452277336535,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7154,5399
On1nnc2ccccc21,305.65,ethanol,CCO,0.06508,1.1764683064146333,0.0705802319500869,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7155,5400
On1nnc2ccccc21,308.15,ethanol,CCO,0.06967,1.2620760525422872,0.1010855262268654,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7156,5401
On1nnc2ccccc21,310.65,ethanol,CCO,0.07457,1.3542029998851572,0.1316837715291409,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7157,5402
On1nnc2ccccc21,313.15,ethanol,CCO,0.08017,1.460853206828514,0.1646065782428055,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,7158,5403
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,288.15,ethanol,CCO,0.000747,0.01287282336192,-1.89032619000112,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7223,5450
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,293.15,ethanol,CCO,0.000923,0.0158333784532492,-1.8004264074967369,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7224,5451
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,298.15,ethanol,CCO,0.001184,0.0202099347708478,-1.6944350882019918,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7225,5452
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,303.15,ethanol,CCO,0.001711,0.0290522893783682,-1.536819638653469,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7226,5453
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,308.15,ethanol,CCO,0.002196,0.0370905981022745,-1.4307361634246083,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7227,5454
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,313.15,ethanol,CCO,0.002961,0.049776977857793,-1.302971474531896,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7228,5455
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,318.15,ethanol,CCO,0.004216,0.0705488481267757,-1.151510072714297,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7229,5456
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,323.15,ethanol,CCO,0.005605,0.0933783641329273,-1.029753738611101,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7230,5457
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,328.15,ethanol,CCO,0.007857,0.1304026849901962,-0.8847134663922785,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,7231,5458
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,ethanol,CCO,0.00179,0.0307327885044642,-1.5123980327420228,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7232,5459
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,ethanol,CCO,0.0024,0.0410160185961425,-1.387046498664003,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7233,5460
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,ethanol,CCO,0.00313,0.0532221541632128,-1.2739075513881015,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7234,5461
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,ethanol,CCO,0.00413,0.0698914649216735,-1.1555758566397576,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7235,5462
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,ethanol,CCO,0.00541,0.0911707319049915,-1.040144558735294,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7236,5463
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,ethanol,CCO,0.00702,0.1178015703361826,-0.9288489202128112,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7237,5464
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,ethanol,CCO,0.00902,0.1507895427614711,-0.8216287756974276,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7238,5465
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,328.15,ethanol,CCO,0.01179,0.1964575002897436,-0.7067313861839702,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7239,5466
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,333.15,ethanol,CCO,0.01507,0.2505536771650014,-0.6010992191009082,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,7240,5467
COc1cc(N)nc(OC)n1,283.15,ethanol,CCO,0.01009,0.1764703775089217,-0.7533281852569585,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7552,5681
COc1cc(N)nc(OC)n1,288.15,ethanol,CCO,0.01301,0.2269829379706858,-0.6440067869640248,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7553,5682
COc1cc(N)nc(OC)n1,293.15,ethanol,CCO,0.01643,0.2862879984277254,-0.5431968577969937,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7554,5683
COc1cc(N)nc(OC)n1,298.15,ethanol,CCO,0.0205,0.3568191224714961,-0.4475518791801235,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7555,5684
COc1cc(N)nc(OC)n1,303.15,ethanol,CCO,0.02533,0.4405185778215474,-0.3560357715305894,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7556,5685
COc1cc(N)nc(OC)n1,308.15,ethanol,CCO,0.03126,0.5438241411368185,-0.2645415173630907,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7557,5686
COc1cc(N)nc(OC)n1,313.15,ethanol,CCO,0.03832,0.6678780658115038,-0.1753028192294566,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7558,5687
COc1cc(N)nc(OC)n1,318.15,ethanol,CCO,0.04633,0.8095033457738838,-0.0917813519160026,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7559,5688
COc1cc(N)nc(OC)n1,323.15,ethanol,CCO,0.05614,0.985358808445688,-0.0064055967583406,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,7560,5689
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,ethanol,CCO,1.486e-05,0.000257277391051,-3.5895983769190614,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7678,5800
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,ethanol,CCO,1.765e-05,0.0003039352305272,-3.5172189559358977,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7679,5801
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,ethanol,CCO,2.09e-05,0.000358200522923,-3.44587378447681,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7680,5802
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,ethanol,CCO,2.455e-05,0.0004185630226887,-3.378239141385728,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7681,5803
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,ethanol,CCO,2.904e-05,0.0004922614896994,-3.307804138359332,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7682,5804
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,ethanol,CCO,3.41e-05,0.0005747062631372,-3.2405540699080064,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7683,5805
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,ethanol,CCO,3.975e-05,0.0006662798220081,-3.1763433389503977,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7684,5806
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,ethanol,CCO,4.543e-05,0.0007570367039272,-3.1208830637936797,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7685,5807
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,ethanol,CCO,5.227e-05,0.0008659738498359,-3.0624952223515107,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,7686,5808
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,ethanol,CCO,0.001132,0.0196207085473915,-1.7072853133339465,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7726,5838
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,ethanol,CCO,0.001304,0.0224839675557822,-1.648127050062738,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7727,5839
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,ethanol,CCO,0.001484,0.0254712187246506,-1.593950274795782,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7728,5840
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,ethanol,CCO,0.00169,0.0288615720801717,-1.5396800167231588,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7729,5841
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,ethanol,CCO,0.001924,0.0326759402057585,-1.4857719073343132,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7730,5842
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,ethanol,CCO,0.002168,0.0366166485637991,-1.436321408173486,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7731,5843
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,ethanol,CCO,0.00244,0.0409970931139893,-1.3872469357024473,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7732,5844
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,ethanol,CCO,0.002739,0.0457654424975314,-1.339462334169231,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7733,5845
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,ethanol,CCO,0.003061,0.0508656173869188,-1.2935756798381122,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,7734,5846
Cc1cccc(C(=O)O)c1N,278.15,ethanol,CCO,0.01762,0.3124890037299435,-0.5051652605708866,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7783,5879
Cc1cccc(C(=O)O)c1N,283.15,ethanol,CCO,0.02084,0.3684855068197058,-0.433579589031547,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7784,5880
Cc1cccc(C(=O)O)c1N,288.15,ethanol,CCO,0.02442,0.4310339121250641,-0.3654885598406514,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7785,5881
Cc1cccc(C(=O)O)c1N,293.15,ethanol,CCO,0.02856,0.5038637025288379,-0.297686926342023,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7786,5882
Cc1cccc(C(=O)O)c1N,298.15,ethanol,CCO,0.03326,0.5865583972247296,-0.2316887434292226,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7787,5883
Cc1cccc(C(=O)O)c1N,303.15,ethanol,CCO,0.03847,0.678181572417295,-0.1686540150684183,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7788,5884
Cc1cccc(C(=O)O)c1N,308.15,ethanol,CCO,0.04439,0.7828547673566095,-0.1063187993544078,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7789,5885
Cc1cccc(C(=O)O)c1N,313.15,ethanol,CCO,0.05089,0.8987070863815328,-0.0463818338470663,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7790,5886
Cc1cccc(C(=O)O)c1N,318.15,ethanol,CCO,0.05818,1.0293433833293903,0.012560277199726,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,7791,5887
O=C(O)c1cccnc1Cl,273.15,ethanol,CCO,0.00286,0.050243043396954,-1.2989240617375872,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8204,6225
O=C(O)c1cccnc1Cl,278.15,ethanol,CCO,0.00363,0.0634737752620745,-1.1974056701636424,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8205,6226
O=C(O)c1cccnc1Cl,283.15,ethanol,CCO,0.004611,0.0802007898006149,-1.095821354853493,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8206,6227
O=C(O)c1cccnc1Cl,288.15,ethanol,CCO,0.00563,0.0974965056655193,-1.0110109494027746,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8207,6228
O=C(O)c1cccnc1Cl,293.15,ethanol,CCO,0.006762,0.1166789983644742,-0.9330073077526436,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8208,6229
O=C(O)c1cccnc1Cl,298.15,ethanol,CCO,0.008042,0.1382195531373549,-0.8594305154351632,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8209,6230
O=C(O)c1cccnc1Cl,303.15,ethanol,CCO,0.009525,0.1630076939774664,-0.7877918963745826,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8210,6231
O=C(O)c1cccnc1Cl,308.15,ethanol,CCO,0.01116,0.1902019258886717,-0.7207850899296859,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8211,6232
O=C(O)c1cccnc1Cl,313.15,ethanol,CCO,0.01289,0.2188717096428452,-0.6598103697249311,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,8212,6233
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.2,ethanol,CCO,0.000281,0.00489680804108,-2.310086920350512,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8241,6257
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.2,ethanol,CCO,0.000404,0.007002786193774,-2.154729133152451,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8242,6258
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.2,ethanol,CCO,0.00052,0.008965190871535,-2.0474404597468614,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8243,6259
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.2,ethanol,CCO,0.000716,0.0122788453931244,-1.9108424689415773,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8244,6260
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.2,ethanol,CCO,0.00102,0.0174006974871333,-1.759433343169001,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8245,6261
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.2,ethanol,CCO,0.001438,0.0244052643158632,-1.6125164844508413,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8246,6262
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.2,ethanol,CCO,0.001894,0.0319790647087469,-1.4951342422086102,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8247,6263
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.2,ethanol,CCO,0.002634,0.0442560542872349,-1.3540273088377734,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8248,6264
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.2,ethanol,CCO,0.00344,0.0575177104602055,-1.240198409730333,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8249,6265
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.2,ethanol,CCO,0.004614,0.0767986721421911,-1.1146462889047457,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,8250,6266
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,ethanol,CCO,4.5e-05,0.00078831193319,-3.10330189918954,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,8271,6277
O=C(O)c1ccccc1,278.15,ethanol,CCO,0.128,2.5574186754769657,0.407801832275439,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,8695,6646
O=C(O)c1ccccc1,283.15,ethanol,CCO,0.139,2.7950398797097997,0.4463880087928705,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,8696,6647
O=C(O)c1ccccc1,293.15,ethanol,CCO,0.166,3.41124482601507,0.5329128899649274,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,8697,6648
O=C(O)c1ccccc1,303.15,ethanol,CCO,0.196,4.132250683028021,0.6161866601257538,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,8698,6649
O=C(O)c1ccccc1,313.15,ethanol,CCO,0.234,5.120228613828037,0.7092893522858813,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,8699,6650
O=C(O)c1ccccc1,323.15,ethanol,CCO,0.276,6.315388795260149,0.8004000922529404,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,8700,6651
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,263.15,ethanol,CCO,0.1242,2.511077030918364,0.3998600355283941,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,8799,6746
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,268.15,ethanol,CCO,0.1287,2.601488087950064,0.415221841629557,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,8800,6747
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,273.15,ethanol,CCO,0.1391,2.830352098403227,0.4518404655178833,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,8801,6748
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,278.15,ethanol,CCO,0.1404,2.845634047960482,0.4541790485345185,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,8802,6749
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,283.15,ethanol,CCO,0.1541,3.153987543333303,0.4988599737511933,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,8803,6750
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,288.15,ethanol,CCO,0.1622,3.333797087382409,0.522939162824945,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,8804,6751
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,293.15,ethanol,CCO,0.1691,3.487913462003095,0.5425657011915046,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,8805,6752
N=c1nc(N2CCCCC2)cc(N)n1O,278.15,ethanol,CCO,0.00391,0.0683890427384528,-1.165013475172033,Minoxidil,,135743713.0,No,10.1021/je1012839,8864,6801
N=c1nc(N2CCCCC2)cc(N)n1O,283.15,ethanol,CCO,0.00435,0.0756412886232889,-1.1212410811329656,Minoxidil,,135743713.0,No,10.1021/je1012839,8865,6802
N=c1nc(N2CCCCC2)cc(N)n1O,288.15,ethanol,CCO,0.00487,0.0842709347361957,-1.0743221888422527,Minoxidil,,135743713.0,No,10.1021/je1012839,8866,6803
N=c1nc(N2CCCCC2)cc(N)n1O,293.15,ethanol,CCO,0.00544,0.0937429818564638,-1.0280612361879915,Minoxidil,,135743713.0,No,10.1021/je1012839,8867,6804
N=c1nc(N2CCCCC2)cc(N)n1O,298.15,ethanol,CCO,0.00603,0.103429097589136,-0.9853572644851486,Minoxidil,,135743713.0,No,10.1021/je1012839,8868,6805
N=c1nc(N2CCCCC2)cc(N)n1O,303.15,ethanol,CCO,0.00678,0.1157099951100487,-0.936629124767756,Minoxidil,,135743713.0,No,10.1021/je1012839,8869,6806
N=c1nc(N2CCCCC2)cc(N)n1O,308.15,ethanol,CCO,0.00758,0.1287213064960552,-0.890349560882707,Minoxidil,,135743713.0,No,10.1021/je1012839,8870,6807
N=c1nc(N2CCCCC2)cc(N)n1O,313.15,ethanol,CCO,0.00851,0.1438611362861036,-0.8420565137499845,Minoxidil,,135743713.0,No,10.1021/je1012839,8871,6808
N=c1nc(N2CCCCC2)cc(N)n1O,318.15,ethanol,CCO,0.0094,0.1581189781002352,-0.8010160011015374,Minoxidil,,135743713.0,No,10.1021/je1012839,8872,6809
N=c1nc(N2CCCCC2)cc(N)n1O,323.15,ethanol,CCO,0.0106,0.1774857686049826,-0.7508364643785226,Minoxidil,,135743713.0,No,10.1021/je1012839,8873,6810
N=c1nc(N2CCCCC2)cc(N)n1O,328.15,ethanol,CCO,0.0119,0.1983125117395563,-0.7026498848464705,Minoxidil,,135743713.0,No,10.1021/je1012839,8874,6811
N=c1nc(N2CCCCC2)cc(N)n1O,333.15,ethanol,CCO,0.0132,0.2190471892485551,-0.6594623151937459,Minoxidil,,135743713.0,No,10.1021/je1012839,8875,6812
CO/N=C(\C(=O)O)c1csc(N)n1,283.12,ethanol,CCO,6.904e-05,0.0011964176517372,-2.922117188088447,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,8903,6840
CO/N=C(\C(=O)O)c1csc(N)n1,288.42,ethanol,CCO,8.311e-05,0.0014319059660689,-2.8440855014124238,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,8904,6841
CO/N=C(\C(=O)O)c1csc(N)n1,293.23,ethanol,CCO,0.0001007,0.0017258070054797,-2.763007772433988,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,8905,6842
CO/N=C(\C(=O)O)c1csc(N)n1,298.17,ethanol,CCO,0.0001242,0.0021169632465851,-2.6742866818690207,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,8906,6843
CO/N=C(\C(=O)O)c1csc(N)n1,303.33,ethanol,CCO,0.0001506,0.0025522713851604,-2.593073148598486,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,8907,6844
CC1(C)COP(=O)(C(C)(C)O)OC1,278.85,ethanol,CCO,0.01987,0.3529323201275213,-0.4523085688706451,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9124,7017
CC1(C)COP(=O)(C(C)(C)O)OC1,283.75,ethanol,CCO,0.023,0.4076483749690319,-0.3897142845882985,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9125,7018
CC1(C)COP(=O)(C(C)(C)O)OC1,288.55,ethanol,CCO,0.0265,0.4688920532130696,-0.3289271276257453,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9126,7019
CC1(C)COP(=O)(C(C)(C)O)OC1,293.65,ethanol,CCO,0.0315,0.5570933872890761,-0.2540719965951419,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9127,7020
CC1(C)COP(=O)(C(C)(C)O)OC1,298.35,ethanol,CCO,0.0349,0.616174722243967,-0.2102961220124825,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9128,7021
CC1(C)COP(=O)(C(C)(C)O)OC1,303.55,ethanol,CCO,0.0403,0.7113757481151907,-0.1479009446594881,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9129,7022
CC1(C)COP(=O)(C(C)(C)O)OC1,308.55,ethanol,CCO,0.046,0.8122707005009203,-0.0902992119635692,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9130,7023
CC1(C)COP(=O)(C(C)(C)O)OC1,313.25,ethanol,CCO,0.0528,0.9340693747381736,-0.0296208668672524,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9131,7024
CC1(C)COP(=O)(C(C)(C)O)OC1,318.05,ethanol,CCO,0.0592,1.0486852206905464,0.0206451474572159,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9132,7025
CC1(C)COP(=O)(C(C)(C)O)OC1,323.15,ethanol,CCO,0.065,1.151678666608318,0.0613313221552073,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,9133,7026
O=C(O)c1cc2ccccc2[nH]1,278.15,ethanol,CCO,0.05694,1.0519291397552095,0.0219864857780009,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9179,7067
O=C(O)c1cc2ccccc2[nH]1,283.15,ethanol,CCO,0.06199,1.144169925059505,0.0584905279844817,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9180,7068
O=C(O)c1cc2ccccc2[nH]1,287.95,ethanol,CCO,0.06661,1.230059420107093,0.0899260912778673,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9181,7069
O=C(O)c1cc2ccccc2[nH]1,292.75,ethanol,CCO,0.07011,1.2927010227236146,0.1114980924013207,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9182,7070
O=C(O)c1cc2ccccc2[nH]1,297.95,ethanol,CCO,0.07799,1.4419406788946194,0.1589473939765736,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9183,7071
O=C(O)c1cc2ccccc2[nH]1,303.05,ethanol,CCO,0.08156,1.5052165935057054,0.1775989973360017,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9184,7072
O=C(O)c1cc2ccccc2[nH]1,308.35,ethanol,CCO,0.08809,1.627660233354533,0.2115637530228995,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9185,7073
O=C(O)c1cc2ccccc2[nH]1,313.25,ethanol,CCO,0.09744,1.8090396799170805,0.2574480928852616,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9186,7074
O=C(O)c1cc2ccccc2[nH]1,318.65,ethanol,CCO,0.10224,1.8966389346687984,0.2779846616182753,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9187,7075
O=C(O)c1cc2ccccc2[nH]1,324.95,ethanol,CCO,0.11633,2.176698508277452,0.3377982796341465,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9188,7076
O=C(O)c1cc2ccccc2[nH]1,329.85,ethanol,CCO,0.11975,2.236753138929853,0.3496180554794972,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9189,7077
O=C(O)c1cc2ccccc2[nH]1,336.25,ethanol,CCO,0.13495,2.546019981548631,0.405861807739576,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9190,7078
O=C(O)c1cc2ccccc2[nH]1,342.75,ethanol,CCO,0.14766,2.805994400949243,0.4480868001067125,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9191,7079
O=C(O)c1cc2ccccc2[nH]1,348.25,ethanol,CCO,0.15445,2.9395383271225497,0.4682791271035376,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9192,7080
O=C(O)c1cc2ccccc2[nH]1,353.15,ethanol,CCO,0.16517,3.16554219869875,0.5004481073188253,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,9193,7081
C[N+](C)(C)C[C@H](O)CC(=O)[O-],278.15,ethanol,CCO,0.039164,0.7101435108134612,-0.1486538771170923,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9281,7134
C[N+](C)(C)C[C@H](O)CC(=O)[O-],283.15,ethanol,CCO,0.040825,0.7368934608616956,-0.1325952973573587,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9282,7135
C[N+](C)(C)C[C@H](O)CC(=O)[O-],288.15,ethanol,CCO,0.043106,0.7757156655904743,-0.1102974378831318,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9283,7136
C[N+](C)(C)C[C@H](O)CC(=O)[O-],293.15,ethanol,CCO,0.045224,0.811779970101373,-0.0905616686897904,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9284,7137
C[N+](C)(C)C[C@H](O)CC(=O)[O-],298.15,ethanol,CCO,0.04833,0.8658229956824004,-0.0625708837973479,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9285,7138
C[N+](C)(C)C[C@H](O)CC(=O)[O-],303.15,ethanol,CCO,0.051747,0.9250124734218514,-0.0338524109347442,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9286,7139
C[N+](C)(C)C[C@H](O)CC(=O)[O-],308.15,ethanol,CCO,0.054583,0.9729952852741716,-0.0118892641349079,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9287,7140
C[N+](C)(C)C[C@H](O)CC(=O)[O-],313.15,ethanol,CCO,0.057644,1.025277375318027,0.0108413739515616,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9288,7141
C[N+](C)(C)C[C@H](O)CC(=O)[O-],318.15,ethanol,CCO,0.060725,1.0772815679649366,0.0323292292325366,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9289,7142
C[N+](C)(C)C[C@H](O)CC(=O)[O-],323.15,ethanol,CCO,0.064804,1.1479652694881877,0.0599287491265924,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9290,7143
C[N+](C)(C)C[C@H](O)CC(=O)[O-],328.15,ethanol,CCO,0.06975,1.2346634343146603,0.0915485863076661,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9291,7144
C[N+](C)(C)C[C@H](O)CC(=O)[O-],333.15,ethanol,CCO,0.074721,1.3224000722758074,0.1213628642997669,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9292,7145
C[N+](C)(C)C[C@H](O)CC(=O)[O-],338.15,ethanol,CCO,0.080095,1.4178571327597242,0.151632472328022,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9293,7146
C[N+](C)(C)C[C@H](O)CC(=O)[O-],343.15,ethanol,CCO,0.085518,1.5139645150884942,0.1801156961139483,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9294,7147
C[N+](C)(C)C[C@H](O)CC(=O)[O-],348.15,ethanol,CCO,0.091938,1.6295258118289946,0.2120612441175892,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,9295,7148
c1ccc2c(c1)sc1ccccc12,278.15,ethanol,CCO,0.00347,0.0606662911318307,-1.2170525550842326,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9348,7196
c1ccc2c(c1)sc1ccccc12,283.15,ethanol,CCO,0.004331,0.0753094642542818,-1.123150441925103,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9349,7197
c1ccc2c(c1)sc1ccccc12,288.15,ethanol,CCO,0.005294,0.0916469187867546,-1.03788213164453,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9350,7198
c1ccc2c(c1)sc1ccccc12,293.15,ethanol,CCO,0.006185,0.1066608423314178,-0.9719949908908864,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9351,7199
c1ccc2c(c1)sc1ccccc12,298.15,ethanol,CCO,0.007498,0.1287990754577975,-0.8900872544064701,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9352,7200
c1ccc2c(c1)sc1ccccc12,303.15,ethanol,CCO,0.009187,0.1571696397666724,-0.8036313422356213,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9353,7201
c1ccc2c(c1)sc1ccccc12,308.15,ethanol,CCO,0.010467,0.1782660672128248,-0.748931316525752,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9354,7202
c1ccc2c(c1)sc1ccccc12,313.15,ethanol,CCO,0.012713,0.2158275560516158,-0.665893107024988,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9355,7203
c1ccc2c(c1)sc1ccccc12,318.15,ethanol,CCO,0.014833,0.2508843723007711,-0.6005263902394704,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9356,7204
c1ccc2c(c1)sc1ccccc12,323.15,ethanol,CCO,0.017357,0.292623011240873,-0.5336915248888252,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9357,7205
c1ccc2c(c1)sc1ccccc12,328.15,ethanol,CCO,0.020572,0.3458661448964424,-0.461091946815478,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,9358,7206
O=C(O)c1ccc(O)c(O)c1,293.15,ethanol,CCO,0.03024,0.534426977282618,-0.272111627274155,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,9380,7223
O=C(O)c1ccc(O)c(O)c1,298.15,ethanol,CCO,0.04099,0.7287079081598347,-0.1374465173538372,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,9381,7224
O=C(O)c1ccc(O)c(O)c1,303.15,ethanol,CCO,0.0495,0.8827540428944444,-0.0541602847501641,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,9382,7225
O=C(O)c1ccc(O)c(O)c1,308.15,ethanol,CCO,0.0665,1.200560538759175,0.0793840644231636,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,9383,7226
O=C(O)c1ccc(O)c(O)c1,313.15,ethanol,CCO,0.08465,1.5500369143509918,0.1903420410787035,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,9384,7227
O=C(O)c1ccc(O)c(O)c1,318.15,ethanol,CCO,0.10812,2.0200126111115484,0.3053540807926929,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,9385,7228
CC1(C)COC(=O)[C@@H]1O,288.15,ethanol,CCO,0.4042,11.68219575419625,1.0675244792752687,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,9448,7284
CC1(C)COC(=O)[C@@H]1O,293.15,ethanol,CCO,0.4627,14.75888373316428,1.169053511493814,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,9449,7285
CC1(C)COC(=O)[C@@H]1O,298.15,ethanol,CCO,0.5062,17.4771154589369,1.2424697553211992,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,9450,7286
CC1(C)COC(=O)[C@@H]1O,303.15,ethanol,CCO,0.5525,20.92791102391833,1.3207258802229465,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,9451,7287
CC1(C)COC(=O)[C@@H]1O,308.15,ethanol,CCO,0.611,26.470878236127422,1.4227683503220026,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,9452,7288
CC1(C)COC(=O)[C@@H]1O,313.15,ethanol,CCO,0.667,33.572514101720294,1.5259838649185715,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,9453,7289
CC1(C)COC(=O)[C@@H]1O,318.15,ethanol,CCO,0.694,37.79135928105567,1.577392512918476,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,9454,7290
Nc1ccc(Cc2ccc(N)cc2)cc1,293.15,ethanol,CCO,0.0335,0.5940374172990048,-0.2261861987651156,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,9496,7321
Nc1ccc(Cc2ccc(N)cc2)cc1,298.15,ethanol,CCO,0.0461,0.8239422567812386,-0.0841032233028758,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,9497,7322
Nc1ccc(Cc2ccc(N)cc2)cc1,303.15,ethanol,CCO,0.0637,1.1532170281696272,0.0619110464680843,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,9498,7323
Nc1ccc(Cc2ccc(N)cc2)cc1,308.15,ethanol,CCO,0.0842,1.549487916211936,0.190188193713127,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,9499,7324
Nc1ccc(Cc2ccc(N)cc2)cc1,313.15,ethanol,CCO,0.1104,2.08006335820011,0.3180765636635403,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,9500,7325
Nc1ccc(Cc2ccc(N)cc2)cc1,318.15,ethanol,CCO,0.1502,2.945151736310317,0.4691076748598552,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,9501,7326
Nc1ccc(Cc2ccc(N)cc2)cc1,323.15,ethanol,CCO,0.1979,4.087397305033327,0.6114468542511874,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,9502,7327
Nc1ccc(Cc2ccc(N)cc2)cc1,328.15,ethanol,CCO,0.2674,6.010333097962525,0.7788985416530422,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,9503,7328
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,278.6,ethanol,CCO,0.0003328,0.0057972683066152,-2.236776599338393,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9604,7406
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,283.55,ethanol,CCO,0.000489,0.008473617541165,-2.0719311418821134,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9605,7407
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,288.5,ethanol,CCO,0.000627,0.0108075385750462,-1.9662732056763512,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9606,7408
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,292.7,ethanol,CCO,0.000809,0.0138826934188724,-1.857526267060233,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9607,7409
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,297.8,ethanol,CCO,0.001059,0.018074766951089,-1.742927293618966,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9608,7410
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,303.05,ethanol,CCO,0.00122,0.0207043959045685,-1.6839374364554816,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9609,7411
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,308.5,ethanol,CCO,0.001593,0.0268796704085278,-1.5705760607906525,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9610,7412
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,313.3,ethanol,CCO,0.002098,0.0352273447591165,-1.4531200902823391,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9611,7413
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,318.5,ethanol,CCO,0.00263,0.0439235777700533,-1.3573022919070583,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9612,7414
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,323.6,ethanol,CCO,0.003411,0.0566805884729569,-1.2465656494402573,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,9613,7415
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,278.15,ethanol,CCO,0.000515,0.0089771668251586,-2.0468607041278326,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9720,7493
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,283.15,ethanol,CCO,0.000525,0.0090941838107151,-2.041236272126449,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9721,7494
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,288.15,ethanol,CCO,0.000541,0.0093209665830981,-2.030539049025909,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9722,7495
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,293.15,ethanol,CCO,0.000562,0.0096372097257928,-2.016048689759138,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9723,7496
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,297.15,ethanol,CCO,0.000583,0.0099529620011697,-2.0020476539948806,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9724,7497
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.15,ethanol,CCO,0.000604,0.0102443868325516,-1.9895140307433683,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9725,7498
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.15,ethanol,CCO,0.000625,0.0105397006863471,-1.9771717223410783,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9726,7499
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.15,ethanol,CCO,0.000651,0.0109185777460065,-1.9618339291485691,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9727,7500
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.15,ethanol,CCO,0.000677,0.0112885264410202,-1.9473627454355864,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9728,7501
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,323.15,ethanol,CCO,0.000703,0.0116544106807852,-1.9335096822080855,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,9729,7502
Clc1ccc2c(Cl)ccnc2c1,299.8,ethanol,CCO,0.011295,0.1943429082687331,-0.7114313025035132,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,9938,7649
Clc1ccc2c(Cl)ccnc2c1,303.2,ethanol,CCO,0.0145431,0.2501030685969894,-0.6018809797346549,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,9939,7650
Clc1ccc2c(Cl)ccnc2c1,308.1,ethanol,CCO,0.0224294,0.38670594812301,-0.4126191477688435,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,9940,7651
Clc1ccc2c(Cl)ccnc2c1,313.3,ethanol,CCO,0.0363709,0.6324212587237732,-0.1989935397656823,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,9941,7652
Clc1ccc2c(Cl)ccnc2c1,318.1,ethanol,CCO,0.0563835,0.995755098868872,-0.0018474610622994,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,9942,7653
Clc1ccc2c(Cl)ccnc2c1,323.2,ethanol,CCO,0.0885715,1.6100488169194385,0.2068390441047223,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,9943,7654
Clc1ccc2c(Cl)ccnc2c1,328.3,ethanol,CCO,0.1352752,2.576705165538105,0.4110647280948531,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,9944,7655
Clc1ccc2c(Cl)ccnc2c1,333.4,ethanol,CCO,0.2082549,4.307012486068291,0.6341761307880701,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,9945,7656
Nc1ccccn1,318.15,ethanol,CCO,0.8445,90.4948218661802,1.9566237294893725,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800841v,9995,7699
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,273.2,ethanol,CCO,0.0007554,0.0132418206115081,-1.8780522998529672,Luteolin,491-70-3,5280445.0,No,10.1021/je900381r,10107,7796
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,283.2,ethanol,CCO,0.0011741,0.0203671050817324,-1.691070695907815,Luteolin,491-70-3,5280445.0,No,10.1021/je900381r,10108,7797
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,293.2,ethanol,CCO,0.0017385,0.0298444662060107,-1.5251361844337978,Luteolin,491-70-3,5280445.0,No,10.1021/je900381r,10109,7798
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,323.2,ethanol,CCO,0.0031834,0.0529107112198272,-1.2764564006911443,Luteolin,491-70-3,5280445.0,No,10.1021/je900381r,10112,7799
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,278.45,methanol,CO,6.03e-05,0.0015148894656018,-2.819619054442515,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,10312,7982
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,288.55,methanol,CO,8.9e-05,0.0022094266201785,-2.655720417718222,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,10313,7983
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,299.85,methanol,CO,0.000132,0.0032329952375688,-2.490394935134536,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,10314,7984
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,307.35,methanol,CO,0.000153,0.0037135268291949,-2.430213434080622,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,10315,7985
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,313.25,methanol,CO,0.000186,0.0044822237888635,-2.3485064637665465,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,10316,7986
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,324.85,methanol,CO,0.000271,0.0064382612880389,-2.191231402044498,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,10317,7987
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,330.05,methanol,CO,0.000315,0.0074355369759329,-2.128687662345307,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,10318,7988
C=C(CC(=O)O)C(=O)O,283.15,methanol,CO,0.1019,2.8341359128486587,0.4524206732878881,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10473,8118
C=C(CC(=O)O)C(=O)O,288.15,methanol,CO,0.1044,2.8947475676673693,0.4616106976838214,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10474,8119
C=C(CC(=O)O)C(=O)O,293.15,methanol,CO,0.1063,2.936323253474025,0.4678038644157904,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10475,8120
C=C(CC(=O)O)C(=O)O,298.15,methanol,CO,0.1093,3.011438086198291,0.47877393870074,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10476,8121
C=C(CC(=O)O)C(=O)O,303.15,methanol,CO,0.1129,3.104580793733476,0.4920029664258569,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10477,8122
C=C(CC(=O)O)C(=O)O,308.15,methanol,CO,0.116,3.1816823563868804,0.5026568196366688,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10478,8123
C=C(CC(=O)O)C(=O)O,313.15,methanol,CO,0.1194,3.2675252641877326,0.5142189541882833,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10479,8124
C=C(CC(=O)O)C(=O)O,318.15,methanol,CO,0.1239,3.3869918021718743,0.5298141454855434,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10480,8125
C=C(CC(=O)O)C(=O)O,323.15,methanol,CO,0.1279,3.490358633109546,0.5428700528555922,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10481,8126
C=C(CC(=O)O)C(=O)O,328.15,methanol,CO,0.1322,3.602474736467041,0.5566009438645337,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,10482,8127
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,283.15,methanol,CO,0.001295,0.0323894616738838,-1.4895962700819676,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,10718,8269
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,288.13,methanol,CO,0.001739,0.0432636658130726,-1.3638766847365291,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,10719,8270
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,293.15,methanol,CO,0.002323,0.0574806416307516,-1.240478392675258,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,10720,8271
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,298.15,methanol,CO,0.003116,0.0767075395121699,-1.1151619475554642,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,10721,8272
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,303.15,methanol,CO,0.00416,0.1019026241104822,-0.9918146322641452,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,10722,8273
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,308.15,methanol,CO,0.005542,0.1351235887155663,-0.869268828959023,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,10723,8274
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,313.15,methanol,CO,0.007369,0.1789015201713769,-0.7473859691071065,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,10724,8275
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,318.15,methanol,CO,0.009778,0.2364906535348628,-0.6261860185559562,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,10725,8276
c1ccc2c(c1)sc1ccccc12,288.65,methanol,CO,0.00845,0.2115150864479478,-0.6746586508542896,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2014.08.012,10905,8386
c1ccc2c(c1)sc1ccccc12,333.15,methanol,CO,0.08393,2.153602961518965,0.3331656397627072,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2014.08.012,10914,8387
C/C=C/C=C/C(=O)O,285.15,methanol,CO,0.03278,0.8445764848856817,-0.0733610145835702,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10955,8418
C/C=C/C=C/C(=O)O,289.15,methanol,CO,0.03917,1.0111681973190083,0.0048234019726637,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10956,8419
C/C=C/C=C/C(=O)O,293.15,methanol,CO,0.04574,1.183291645777625,0.0730917983402318,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10957,8420
C/C=C/C=C/C(=O)O,298.15,methanol,CO,0.05526,1.4354359077557477,0.1569838060074346,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10958,8421
C/C=C/C=C/C(=O)O,303.15,methanol,CO,0.06425,1.6749232068389803,0.2239948999635418,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10959,8422
C/C=C/C=C/C(=O)O,308.15,methanol,CO,0.07492,1.9636748252546885,0.2930695724072988,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10960,8423
C/C=C/C=C/C(=O)O,312.65,methanol,CO,0.083,2.1823669948675963,0.3389277849525272,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10961,8424
C/C=C/C=C/C(=O)O,318.15,methanol,CO,0.09336,2.4661670261126485,0.3920224867214294,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10962,8425
C/C=C/C=C/C(=O)O,323.15,methanol,CO,0.10598,2.8212558693723957,0.4504424755978758,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,10963,8426
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,methanol,CO,8.78e-05,0.0021935048561527,-2.6588613997828525,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,10964,8427
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,methanol,CO,0.0001617,0.0039922923332588,-2.3987776652622146,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,10965,8428
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,methanol,CO,0.000339,0.0082710953155672,-2.0824369743642195,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,10966,8429
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,methanol,CO,0.000516,0.0124394240260115,-1.905199728014646,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,10967,8430
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,methanol,CO,0.000794,0.0189119801339568,-1.7232629970021716,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,10968,8431
Nc1ccc(N2CCOCC2=O)cc1,278.15,methanol,CO,0.00172,0.0432978800677255,-1.3635333668666645,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11106,8539
Nc1ccc(N2CCOCC2=O)cc1,283.15,methanol,CO,0.002212,0.0553755473238755,-1.2566819682440111,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11107,8540
Nc1ccc(N2CCOCC2=O)cc1,288.15,methanol,CO,0.002855,0.0711004059902926,-1.148127919399061,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11108,8541
Nc1ccc(N2CCOCC2=O)cc1,293.15,methanol,CO,0.00367,0.0909337737632683,-1.0412747852620476,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11109,8542
Nc1ccc(N2CCOCC2=O)cc1,298.15,methanol,CO,0.00463,0.1141515132045328,-0.9425183270820002,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11110,8543
Nc1ccc(N2CCOCC2=O)cc1,303.15,methanol,CO,0.005889,0.1445067982378374,-0.8401117212968414,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11111,8544
Nc1ccc(N2CCOCC2=O)cc1,308.15,methanol,CO,0.007513,0.1835437739989212,-0.7362603426433624,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11112,8545
Nc1ccc(N2CCOCC2=O)cc1,313.15,methanol,CO,0.009552,0.2324106059192379,-0.6337440570601026,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11113,8546
Nc1ccc(N2CCOCC2=O)cc1,318.15,methanol,CO,0.012089,0.2930684557127246,-0.5330309241311414,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11114,8547
Nc1ccc(N2CCOCC2=O)cc1,323.15,methanol,CO,0.015257,0.3687330271315669,-0.4332879612314063,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11115,8548
Nc1ccc(N2CCOCC2=O)cc1,328.15,methanol,CO,0.019016,0.4584018685020613,-0.3387536207996524,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11116,8549
Nc1ccc(N2CCOCC2=O)cc1,333.15,methanol,CO,0.02391,0.575793542719518,-0.2397332098591286,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,11117,8550
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,273.15,methanol,CO,0.001183,0.0299387266859342,-1.5237666744349143,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11118,8551
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,278.15,methanol,CO,0.001478,0.0371969518630543,-1.4294926473034149,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11119,8552
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,283.15,methanol,CO,0.001865,0.0466724648447695,-1.330939262748546,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11120,8553
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,288.15,methanol,CO,0.002321,0.0577708281807162,-1.238291406532726,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11121,8554
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,293.15,methanol,CO,0.002863,0.07088084303268,-1.1494711257391814,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11122,8555
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,298.15,methanol,CO,0.003641,0.0896788560873378,-1.0473099400888797,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11123,8556
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,303.15,methanol,CO,0.00437,0.1070693254470541,-0.9703349334369866,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11124,8557
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,308.15,methanol,CO,0.005139,0.1252469927132552,-0.9022326931151542,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11125,8558
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,313.15,methanol,CO,0.006228,0.1510271949608786,-0.8209448437132424,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11126,8559
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,318.15,methanol,CO,0.007293,0.1759469118687682,-0.7546183512790477,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,11127,8560
Cc1ccc(S(C)(=O)=O)cc1,278.15,methanol,CO,0.01108,0.2815588331922469,-0.5504308432245026,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11297,8696
Cc1ccc(S(C)(=O)=O)cc1,283.15,methanol,CO,0.01528,0.3875982265112282,-0.4116182187682005,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11298,8697
Cc1ccc(S(C)(=O)=O)cc1,288.15,methanol,CO,0.02069,0.5246438488374655,-0.2801354146371571,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11299,8698
Cc1ccc(S(C)(=O)=O)cc1,293.15,methanol,CO,0.02822,0.7168881646827097,-0.1445485894499515,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11300,8699
Cc1ccc(S(C)(=O)=O)cc1,298.15,methanol,CO,0.03757,0.9579818305281772,-0.0186427278485769,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11301,8700
Cc1ccc(S(C)(=O)=O)cc1,303.15,methanol,CO,0.04997,1.283079698908624,0.1082536335543629,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11302,8701
Cc1ccc(S(C)(=O)=O)cc1,308.15,methanol,CO,0.06568,1.7044669873872995,0.2315885941044397,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11303,8702
Cc1ccc(S(C)(=O)=O)cc1,313.15,methanol,CO,0.08576,2.260569491866392,0.3542178621644859,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11304,8703
Cc1ccc(S(C)(=O)=O)cc1,318.15,methanol,CO,0.1109,2.987290483400024,0.4752774553473017,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,11305,8704
Nc1ccccc1N,283.15,methanol,CO,0.05164,1.3601418115314816,0.1335841912781802,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11389,8775
Nc1ccccc1N,285.65,methanol,CO,0.05333,1.40319956156858,0.1471194403261441,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11390,8776
Nc1ccccc1N,288.15,methanol,CO,0.05537,1.4555833308201591,0.1630370734501455,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11391,8777
Nc1ccccc1N,290.65,methanol,CO,0.05716,1.5011321778784352,0.1764189344790348,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11392,8778
Nc1ccccc1N,293.15,methanol,CO,0.05958,1.5640153098594471,0.1942409999737867,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11393,8779
Nc1ccccc1N,295.65,methanol,CO,0.06134,1.6084330066143295,0.2064029766687426,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11394,8780
Nc1ccccc1N,298.15,methanol,CO,0.06371,1.669869179947962,0.2226824492002012,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11395,8781
Nc1ccccc1N,300.65,methanol,CO,0.06583,1.7240610185927503,0.236552632468491,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11396,8782
Nc1ccccc1N,303.15,methanol,CO,0.06852,1.7944254640426949,0.2539254235345427,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11397,8783
Nc1ccccc1N,305.65,methanol,CO,0.07083,1.853737001594386,0.268048118773796,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11398,8784
Nc1ccccc1N,308.15,methanol,CO,0.07316,1.913903442907654,0.2819200236862926,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11399,8785
Nc1ccccc1N,310.65,methanol,CO,0.07583,1.983218665829212,0.2973706013094211,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11400,8786
Nc1ccccc1N,313.15,methanol,CO,0.07951,2.081593807241511,0.3183959871898207,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11401,8787
Nc1ccccc1N,315.65,methanol,CO,0.08284,2.169779235066535,0.336415548655094,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11402,8788
Nc1ccccc1N,318.15,methanol,CO,0.08682,2.276983637243273,0.3573599097190125,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,11403,8789
COc1cc(Cl)nc(N)n1,273.15,methanol,CO,0.001259,0.0318645183143407,-1.4966926422242834,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11404,8790
COc1cc(Cl)nc(N)n1,278.15,methanol,CO,0.001592,0.040070574378074,-1.3971744322755542,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11405,8791
COc1cc(Cl)nc(N)n1,283.15,methanol,CO,0.001989,0.0497818051622059,-1.3029293592788354,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11406,8792
COc1cc(Cl)nc(N)n1,288.15,methanol,CO,0.002461,0.0612640937610364,-1.2127939863341133,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11407,8793
COc1cc(Cl)nc(N)n1,293.15,methanol,CO,0.003097,0.0766921053635497,-1.1152493397473646,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11408,8794
COc1cc(Cl)nc(N)n1,298.15,methanol,CO,0.003745,0.0922500344590691,-1.035033462942552,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11409,8795
COc1cc(Cl)nc(N)n1,303.15,methanol,CO,0.004631,0.1134938356930608,-0.9450277261112974,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11410,8796
COc1cc(Cl)nc(N)n1,308.15,methanol,CO,0.005549,0.135295213221808,-0.8687175685770254,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11411,8797
COc1cc(Cl)nc(N)n1,313.15,methanol,CO,0.006746,0.1636738592279237,-0.7860206773358227,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11412,8798
COc1cc(Cl)nc(N)n1,318.15,methanol,CO,0.008095,0.1954534285733984,-0.708956706928087,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11413,8799
COc1cc(Cl)nc(N)n1,323.15,methanol,CO,0.009616,0.2310769539090188,-0.6362433660277333,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,11414,8800
O=Cc1cccc([N+](=O)[O-])c1,273.15,methanol,CO,0.0889,2.466438101597473,0.3920702207622897,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11430,8816
O=Cc1cccc([N+](=O)[O-])c1,275.65,methanol,CO,0.1028,2.887807526369341,0.4605682439456251,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11431,8817
O=Cc1cccc([N+](=O)[O-])c1,278.15,methanol,CO,0.1184,3.3749759114893303,0.5282706774501267,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11432,8818
O=Cc1cccc([N+](=O)[O-])c1,280.65,methanol,CO,0.1361,3.947368061051909,0.596307622831133,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11433,8819
O=Cc1cccc([N+](=O)[O-])c1,283.15,methanol,CO,0.1559,4.613424318740639,0.6640234005898066,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11434,8820
O=Cc1cccc([N+](=O)[O-])c1,285.65,methanol,CO,0.178,5.393797727164579,0.7318946559427164,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11435,8821
O=Cc1cccc([N+](=O)[O-])c1,288.15,methanol,CO,0.2028,6.317204623522695,0.8005249445574192,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11436,8822
O=Cc1cccc([N+](=O)[O-])c1,290.65,methanol,CO,0.2303,7.408617360364179,0.8697371649573731,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11437,8823
O=Cc1cccc([N+](=O)[O-])c1,293.15,methanol,CO,0.2609,8.714314601511845,0.9402332346488838,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11438,8824
O=Cc1cccc([N+](=O)[O-])c1,295.65,methanol,CO,0.2947,10.284277064756992,1.0121737682892036,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11439,8825
O=Cc1cccc([N+](=O)[O-])c1,298.15,methanol,CO,0.3321,12.20232705877623,1.0864426612003952,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11440,8826
O=Cc1cccc([N+](=O)[O-])c1,300.65,methanol,CO,0.3733,14.573135025350586,1.163552988815418,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11441,8827
O=Cc1cccc([N+](=O)[O-])c1,303.15,methanol,CO,0.4187,17.570504910911,1.2447842416815116,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,11442,8828
c1ccc(-c2nnn[nH]2)cc1,283.15,methanol,CO,0.01557,0.3950708239161911,-0.4033250418955444,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11593,8959
c1ccc(-c2nnn[nH]2)cc1,285.65,methanol,CO,0.01637,0.4145370807101485,-0.3824366153488708,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11594,8960
c1ccc(-c2nnn[nH]2)cc1,288.15,methanol,CO,0.0172,0.4345978595401228,-0.3619124169759235,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11595,8961
c1ccc(-c2nnn[nH]2)cc1,290.65,methanol,CO,0.01801,0.45412076539167,-0.3428286388415442,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11596,8962
c1ccc(-c2nnn[nH]2)cc1,293.15,methanol,CO,0.01894,0.4765920170116761,-0.3218532364268562,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11597,8963
c1ccc(-c2nnn[nH]2)cc1,295.65,methanol,CO,0.01993,0.5005157167571901,-0.3005822806347073,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11598,8964
c1ccc(-c2nnn[nH]2)cc1,298.15,methanol,CO,0.02087,0.5230790433817091,-0.2814326791811256,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11599,8965
c1ccc(-c2nnn[nH]2)cc1,300.65,methanol,CO,0.02185,0.546513224730412,-0.2623993243676156,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11600,8966
c1ccc(-c2nnn[nH]2)cc1,303.15,methanol,CO,0.02295,0.5729906094893409,-0.2418524954503756,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11601,8967
c1ccc(-c2nnn[nH]2)cc1,305.65,methanol,CO,0.02403,0.5987470116674704,-0.2227566411257167,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11602,8968
c1ccc(-c2nnn[nH]2)cc1,308.15,methanol,CO,0.02517,0.6260448178998838,-0.2033945749846444,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11603,8969
c1ccc(-c2nnn[nH]2)cc1,310.65,methanol,CO,0.02639,0.6551425038345712,-0.1836642238286147,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11604,8970
c1ccc(-c2nnn[nH]2)cc1,313.15,methanol,CO,0.02757,0.6832375489441326,-0.1654282739772383,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11605,8971
c1ccc(-c2nnn[nH]2)cc1,315.65,methanol,CO,0.02887,0.714150882920811,-0.1462100225414329,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11606,8972
c1ccc(-c2nnn[nH]2)cc1,318.15,methanol,CO,0.03019,0.7455434765637644,-0.1275270254756672,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,11607,8973
S=c1[nH]c2ccccc2s1,273.15,methanol,CO,0.007327,0.1865754459894543,-0.7291455115699415,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11623,8989
S=c1[nH]c2ccccc2s1,275.65,methanol,CO,0.007945,0.2018471145377687,-0.6949774545731205,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11624,8990
S=c1[nH]c2ccccc2s1,278.15,methanol,CO,0.008676,0.2199350667124849,-0.6577055206820528,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11625,8991
S=c1[nH]c2ccccc2s1,280.65,methanol,CO,0.009457,0.2392175440980364,-0.6212069725700718,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11626,8992
S=c1[nH]c2ccccc2s1,283.15,methanol,CO,0.01027,0.2591939706397333,-0.58637510522563,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11627,8993
S=c1[nH]c2ccccc2s1,285.65,methanol,CO,0.01107,0.2788229644311016,-0.5546714597168387,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11628,8994
S=c1[nH]c2ccccc2s1,288.15,methanol,CO,0.01212,0.3046651020505219,-0.5161772893115513,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11629,8995
S=c1[nH]c2ccccc2s1,290.65,methanol,CO,0.01311,0.3289263432289894,-0.4829013431155874,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11630,8996
S=c1[nH]c2ccccc2s1,293.15,methanol,CO,0.01408,0.3525521244116854,-0.4527766640035535,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11631,8997
S=c1[nH]c2ccccc2s1,295.65,methanol,CO,0.0153,0.3824326907856768,-0.4174449908179956,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11632,8998
S=c1[nH]c2ccccc2s1,298.15,methanol,CO,0.01643,0.4099373777261143,-0.3872824812928602,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11633,8999
S=c1[nH]c2ccccc2s1,300.65,methanol,CO,0.01776,0.4423642674343075,-0.3542199610045554,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11634,9000
S=c1[nH]c2ccccc2s1,303.15,methanol,CO,0.01919,0.4772783046656602,-0.3212283066313094,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11635,9001
S=c1[nH]c2ccccc2s1,305.65,methanol,CO,0.02049,0.5086969580070936,-0.2935408594291591,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11636,9002
S=c1[nH]c2ccccc2s1,308.15,methanol,CO,0.02198,0.5449178664542429,-0.2636689524642455,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11637,9003
S=c1[nH]c2ccccc2s1,310.65,methanol,CO,0.02346,0.580656621059713,-0.236080617462609,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11638,9004
S=c1[nH]c2ccccc2s1,313.15,methanol,CO,0.0252,0.6229860597666015,-0.2055216712127025,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11639,9005
S=c1[nH]c2ccccc2s1,315.65,methanol,CO,0.02692,0.6645797027571945,-0.1774529268477955,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11640,9006
S=c1[nH]c2ccccc2s1,318.15,methanol,CO,0.02885,0.7114690665150294,-0.14784397756687,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,11641,9007
Clc1ncnc2nc[nH]c12,283.15,methanol,CO,0.01122,0.2834421079740959,-0.5475356307916107,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11673,9031
Clc1ncnc2nc[nH]c12,288.15,methanol,CO,0.01319,0.3319216170672608,-0.4789644623629905,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11674,9032
Clc1ncnc2nc[nH]c12,293.15,methanol,CO,0.01532,0.3840838144968647,-0.4155739938574875,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11675,9033
Clc1ncnc2nc[nH]c12,298.15,methanol,CO,0.01783,0.4455022559761933,-0.3511500924003244,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11676,9034
Clc1ncnc2nc[nH]c12,303.15,methanol,CO,0.0204,0.5079991606565588,-0.2941370052801084,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11677,9035
Clc1ncnc2nc[nH]c12,308.15,methanol,CO,0.02344,0.5819822928707374,-0.2350902287960149,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11678,9036
Clc1ncnc2nc[nH]c12,313.15,methanol,CO,0.02683,0.6643933375623846,-0.1775747312393064,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11679,9037
Clc1ncnc2nc[nH]c12,318.15,methanol,CO,0.03042,0.7514015397129187,-0.1241279193496382,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11680,9038
Clc1ncnc2nc[nH]c12,323.15,methanol,CO,0.0345,0.8504183287917261,-0.0703673881751108,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11681,9039
Clc1ncnc2nc[nH]c12,328.15,methanol,CO,0.03891,0.9573843121962574,-0.0189136931925062,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,11682,9040
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,323.15,methanol,CO,0.0003941,0.0093830367849511,-2.027656581077004,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,11718,9061
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,328.15,methanol,CO,0.0004339,0.0102651964693472,-1.988632734093016,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,11719,9062
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,333.15,methanol,CO,0.0004804999999999,0.0113000196357562,-1.9469208018534667,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,11720,9063
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,273.15,methanol,CO,0.00056,0.0141633440986193,-1.8488341935311217,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11836,9136
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,278.15,methanol,CO,0.000636,0.0159927803071763,-1.79607602861771,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11837,9137
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,283.15,methanol,CO,0.000719,0.0179726636222182,-1.7453875539034898,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11838,9138
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,288.15,methanol,CO,0.000822,0.0204292883497129,-1.6897467616678843,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11839,9139
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,293.15,methanol,CO,0.000922,0.0227821067814987,-1.642406116899919,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11840,9140
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,298.15,methanol,CO,0.001039,0.0255242061241658,-1.5930477568318762,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11841,9141
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,303.15,methanol,CO,0.001176,0.0287210264107991,-1.54180004365742,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11842,9142
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,308.15,methanol,CO,0.001334,0.0323881886787264,-1.4896133393881066,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11843,9143
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,313.15,methanol,CO,0.001496,0.036105643779065,-1.4424249069439632,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,11844,9144
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,278.15,methanol,CO,0.0002463999999999,0.0061935305398388,-2.208061716590518,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11959,9225
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,283.15,methanol,CO,0.0002795999999999,0.0069860195790713,-2.1557702015396667,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11960,9226
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,288.15,methanol,CO,0.0003318,0.0082422311208284,-2.083955211566693,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11961,9227
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,293.15,methanol,CO,0.0004128,0.0101948622060495,-1.9916186397786055,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11962,9228
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,298.15,methanol,CO,0.0005172,0.0126989677563201,-1.8962315795128395,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11963,9229
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,303.15,methanol,CO,0.0006319,0.0154242649439325,-1.8117955234633096,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11964,9230
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,308.15,methanol,CO,0.0007702,0.018689136336479,-1.7284107678008336,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11965,9231
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,313.15,methanol,CO,0.0009287,0.0224012509239501,-1.6497277292461938,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11966,9232
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,318.15,methanol,CO,0.001111,0.0266374929501298,-1.5745066522179625,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11967,9233
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,323.15,methanol,CO,0.001332,0.031743066984623,-1.4983511144384876,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,11968,9234
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,methanol,CO,0.01568,0.4003135637467948,-0.3975996945299442,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11978,9244
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,methanol,CO,0.0178,0.4526799488926739,-0.344208741816044,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11979,9245
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,methanol,CO,0.02012,0.5098933721050902,-0.2925206332117651,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11980,9246
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,methanol,CO,0.02288,0.5780567479556752,-0.238029524703604,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11981,9247
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,methanol,CO,0.02585,0.651208321593435,-0.1862800583660632,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11982,9248
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,methanol,CO,0.02889,0.7257060092564418,-0.1392392806994862,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11983,9249
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,methanol,CO,0.03268,0.8191491332927604,-0.0866370239172545,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11984,9250
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,methanol,CO,0.03641,0.9105875395660848,-0.0406782968509309,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11985,9251
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,methanol,CO,0.04108,1.02599342503039,0.0111445776547743,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,11986,9252
O=C1CCc2cc(O)ccc2N1,278.15,methanol,CO,0.002238,0.056366838789835,-1.2489763209475606,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12143,9339
O=C1CCc2cc(O)ccc2N1,283.15,methanol,CO,0.002698,0.0675750601625901,-1.1702135589733835,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12144,9340
O=C1CCc2cc(O)ccc2N1,288.15,methanol,CO,0.003092,0.0770209175429062,-1.1133913119733825,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12145,9341
O=C1CCc2cc(O)ccc2N1,293.15,methanol,CO,0.003559,0.0881736373894882,-1.0546612430729905,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12146,9342
O=C1CCc2cc(O)ccc2N1,298.15,methanol,CO,0.004122,0.1015750577836025,-0.993212921941816,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12147,9343
O=C1CCc2cc(O)ccc2N1,303.15,methanol,CO,0.004801,0.1176801948368711,-0.9292966212415394,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12148,9344
O=C1CCc2cc(O)ccc2N1,308.15,methanol,CO,0.005515,0.1344616311093499,-0.8714016247673468,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12149,9345
O=C1CCc2cc(O)ccc2N1,313.15,methanol,CO,0.006476,0.1570803231420204,-0.8038782139801017,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12150,9346
O=C1CCc2cc(O)ccc2N1,318.15,methanol,CO,0.007454,0.1798602796731764,-0.7450647356171948,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12151,9347
O=C1CCc2cc(O)ccc2N1,323.15,methanol,CO,0.008383,0.2011969058041688,-0.6963787025550187,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,12152,9348
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,318.15,methanol,CO,0.003638,0.0874464248316938,-1.0582579415610245,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,12326,9452
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,323.15,methanol,CO,0.004486,0.1072451577040567,-0.9696223078134828,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,12327,9453
Cc1ncc([N+](=O)[O-])n1CCO,293.15,methanol,CO,0.006407,0.1591873520387523,-0.7980914413595778,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,12521,9619
Cc1ncc([N+](=O)[O-])n1CCO,297.55,methanol,CO,0.007604,0.1881627265730518,-0.7254664024117173,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,12522,9620
Cc1ncc([N+](=O)[O-])n1CCO,302.55,methanol,CO,0.009247,0.2278206813171016,-0.6424068536800741,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,12523,9621
Cc1ncc([N+](=O)[O-])n1CCO,307.55,methanol,CO,0.011223,0.275380760413575,-0.5600664051760339,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,12524,9622
Cc1ncc([N+](=O)[O-])n1CCO,312.35,methanol,CO,0.0137589999999999,0.3364979084547241,-0.4730176308438525,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,12525,9623
Cc1ncc([N+](=O)[O-])n1CCO,317.85,methanol,CO,0.0170449999999999,0.4154396808004116,-0.3814920240993882,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,12526,9624
Cc1ncc([N+](=O)[O-])n1CCO,322.35,methanol,CO,0.0200769999999999,0.4881307228930958,-0.3114638570371191,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,12527,9625
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,288.15,methanol,CO,0.00025929,0.0064405458226935,-2.1910773255378624,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12610,9698
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,293.15,methanol,CO,0.00029813,0.0073620291623334,-2.133002466566696,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12611,9699
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,298.15,methanol,CO,0.0003378099999999,0.0082928624973305,-2.0812955355275613,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12612,9700
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,303.15,methanol,CO,0.00039775,0.0097065426480079,-2.01293543294163,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12613,9701
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,308.15,methanol,CO,0.0004728699999999,0.0114709205309532,-1.9404017289625577,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12614,9702
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,313.15,methanol,CO,0.00051839,0.0124989956236129,-1.903124884003765,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12615,9703
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,318.15,methanol,CO,0.00066617,0.0159650763855893,-1.7968289992190825,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12616,9704
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,323.15,methanol,CO,0.00082884,0.0197422481659061,-1.704603393183452,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12617,9705
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,328.15,methanol,CO,0.00097652,0.0231150363862125,-1.6361054185867516,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,12618,9706
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,methanol,CO,0.022,0.5652940087198594,-0.2477256173944596,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12808,9882
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,methanol,CO,0.0271,0.6957805322697124,-0.1575277268475824,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12809,9883
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,methanol,CO,0.0331,0.8501013727270734,-0.0705292825317072,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12810,9884
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,methanol,CO,0.0428,1.1038331610989158,0.0429034368989718,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12811,9885
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,methanol,CO,0.0532,1.3789185439357992,0.1395386121047474,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12812,9886
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,methanol,CO,0.0653,1.7042077750111424,0.2315225423320236,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12813,9887
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,methanol,CO,0.0803,2.116998031635072,0.3257204542166608,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12814,9888
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,methanol,CO,0.101,2.7074159964823696,0.4325549905678538,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12815,9889
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,methanol,CO,0.125,3.4213576823276592,0.534198479429433,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,12816,9890
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,methanol,CO,0.0052699999999999,0.129999697021035,-0.8860576598642859,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,12874,9917
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,methanol,CO,0.00584,0.1432757328142978,-0.8438273615727646,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,12875,9918
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,methanol,CO,0.00648,0.1581166818089421,-0.8010223082121127,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,12876,9919
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,methanol,CO,0.00719,0.174497481829059,-0.7582108359577249,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,12877,9920
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,methanol,CO,0.00791,0.190933722511576,-0.7191173602009858,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,12878,9921
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,methanol,CO,0.00047,0.0115382239805146,-1.93786103475234,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,12888,9931
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,methanol,CO,0.000537,0.0131045961340681,-1.8825763588797888,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,12889,9932
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,methanol,CO,0.000638,0.0154766566198097,-1.810322852980859,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,12890,9933
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,methanol,CO,0.000727,0.017529788421486,-1.7562233256595214,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,12891,9934
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,methanol,CO,0.000816,0.0195569856053705,-1.7086980838960515,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,12892,9935
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,298.15,methanol,CO,0.0001454,0.0035687225624434,-2.447487213401378,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,12955,9985
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,303.15,methanol,CO,0.0001487999999999,0.0036303555642383,-2.440050837216134,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,12956,9986
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,308.15,methanol,CO,0.0001547,0.0037515315197814,-2.4257914003241354,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,12957,9987
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,313.15,methanol,CO,0.00016,0.0038564063015827,-2.4138172161489684,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,12958,9988
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,318.15,methanol,CO,0.0001665,0.0039882564234473,-2.3992169266622563,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,12959,9989
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,323.15,methanol,CO,0.00017,0.0040465839307531,-2.392911447416508,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,12960,9990
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,328.15,methanol,CO,0.0001766999999999,0.0041792892575168,-2.378897569369415,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,12961,9991
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,298.15,methanol,CO,5.54e-05,0.0013596247271172,-2.8665809456240443,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,12997,10027
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,303.15,methanol,CO,6.53e-05,0.0015930270319681,-2.797776854622613,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,12998,10028
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,308.15,methanol,CO,8.08e-05,0.0019592847068087,-2.7079024513907,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,12999,10029
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,313.15,methanol,CO,8.83e-05,0.0021281016183824,-2.6720076380080666,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,13000,10030
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,318.15,methanol,CO,9.87e-05,0.0023640493543914,-2.6263434609057894,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,13001,10031
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,323.15,methanol,CO,0.0001153,0.002744385899013,-2.5615548207975123,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,13002,10032
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,328.15,methanol,CO,0.0001229,0.002906661079842,-2.536605604533465,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,13003,10033
NC(=O)Cc1ccccc1,273.75,methanol,CO,0.01572358,0.4035193559903232,-0.3941356282326868,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13054,10056
NC(=O)Cc1ccccc1,279.15,methanol,CO,0.01811678,0.4631281144371313,-0.3342988541296331,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13055,10057
NC(=O)Cc1ccccc1,284.15,methanol,CO,0.02087727,0.5319825672770052,-0.2741025990197021,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13056,10058
NC(=O)Cc1ccccc1,289.15,methanol,CO,0.02431772,0.6182025911404951,-0.2088691789626839,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13057,10059
NC(=O)Cc1ccccc1,293.75,methanol,CO,0.02789427,0.707876963096441,-0.1500422209708962,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13058,10060
NC(=O)Cc1ccccc1,299.15,methanol,CO,0.0330897,0.8388269872324678,-0.0763276056058321,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13059,10061
NC(=O)Cc1ccccc1,303.25,methanol,CO,0.03756954,0.95204243406824,-0.0213436939779492,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13060,10062
NC(=O)Cc1ccccc1,308.95,methanol,CO,0.04488916,1.1383350378705783,0.0562701036087809,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13061,10063
NC(=O)Cc1ccccc1,313.15,methanol,CO,0.05097198,1.2943322651432994,0.1120457774108079,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13062,10064
NC(=O)Cc1ccccc1,319.15,methanol,CO,0.06091937,1.551711814852225,0.1908110668958328,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13063,10065
NC(=O)Cc1ccccc1,324.95,methanol,CO,0.07121786,1.8209694808443788,0.2603026671502478,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,13064,10066
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,283.15,methanol,CO,0.0001,0.0024981275981664,-2.6023853827095453,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,13083,10076
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,288.15,methanol,CO,0.0002,0.0049675374186003,-2.3038588528280197,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,13084,10077
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,293.15,methanol,CO,0.0002,0.004938319915403,-2.3064207789253905,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,13085,10078
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,298.15,methanol,CO,0.0003,0.0073643902046464,-2.132863208321861,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,13086,10079
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,303.15,methanol,CO,0.0004,0.0097614727808606,-2.010484652379781,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,13087,10080
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,308.15,methanol,CO,0.0005,0.0121293715954787,-1.9161616986952936,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,13088,10081
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,313.15,methanol,CO,0.0007,0.0168808947113113,-1.7726045388781424,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,13089,10082
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,318.15,methanol,CO,0.0008,0.0191749429754152,-1.7172659189304456,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,13090,10083
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,methanol,CO,0.0116099999999999,0.2951851010932536,-0.5299055664840808,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13335,10279
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,methanol,CO,0.01577,0.400226905051288,-0.3976937194915331,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13336,10280
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,methanol,CO,0.0210799999999999,0.534746177656699,-0.2718523110641229,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13337,10281
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,methanol,CO,0.0282299999999999,0.7171495799293398,-0.1443902516366255,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13338,10282
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,methanol,CO,0.0356999999999999,0.9085341964353628,-0.0416587215824963,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13339,10283
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,methanol,CO,0.0462399999999999,1.1826611337926805,0.0728603246737393,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13340,10284
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,methanol,CO,0.0593999999999999,1.5312022760685815,0.1850325659939561,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13341,10285
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,methanol,CO,0.0757299999999999,1.974523961579047,0.2954624084288126,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13342,10286
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,methanol,CO,0.09634,2.5532779959366656,0.4070981025161613,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13343,10287
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,methanol,CO,0.1222,3.313152484174728,0.5202414242646094,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,13344,10288
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,methanol,CO,0.005241,0.1323996506557854,-0.8781131608061741,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13533,10408
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,methanol,CO,0.006764,0.1701070575421209,-0.7692776676454242,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13534,10409
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,methanol,CO,0.008775,0.219836176549465,-0.6579008379225317,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13535,10410
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,methanol,CO,0.01147,0.2864414884919402,-0.542964078130384,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13536,10411
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,methanol,CO,0.0147,0.3661289591917864,-0.4363659189748071,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13537,10412
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,methanol,CO,0.01872,0.4653658398966879,-0.3322054991946621,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13538,10413
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,methanol,CO,0.02297,0.570038503864515,-0.2440958084483422,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13539,10414
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,methanol,CO,0.02761,0.6842569720368233,-0.1647807687783518,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13540,10415
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,methanol,CO,0.03302,0.817816929712316,-0.0873439033139201,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,13541,10416
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,methanol,CO,4.44e-05,0.0011158165785944,-2.95240719021136,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13647,10498
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,methanol,CO,5.24e-05,0.0013089565488762,-2.88307476971852,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13648,10499
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,methanol,CO,6.13e-05,0.0015223390281396,-2.817488618489268,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13649,10500
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,methanol,CO,7.19e-05,0.0017750985739729,-2.7507775248940485,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13650,10501
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,methanol,CO,8.42e-05,0.0020664927678065,-2.684766110298648,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13651,10502
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,methanol,CO,9.82e-05,0.0023957182506064,-2.620564258654118,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13652,10503
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,methanol,CO,0.0001146,0.0027789804148544,-2.5561145139461323,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13653,10504
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,methanol,CO,0.0001351,0.0032561719792419,-2.4872926653112937,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13654,10505
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,methanol,CO,0.0001565,0.0037486840100375,-2.426121166268445,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13655,10506
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,methanol,CO,0.0001842999999999,0.0043870357949127,-2.357828822064247,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,13656,10507
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,methanol,CO,0.007921,0.2006431387805748,-0.6975756868680121,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13677,10519
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,methanol,CO,0.00927,0.2337198537514729,-0.6313043941183513,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13678,10520
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,methanol,CO,0.01126,0.2828007587392721,-0.5485194296847667,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13679,10521
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,methanol,CO,0.0138199999999999,0.3459506972085448,-0.4609857898082293,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13680,10522
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,methanol,CO,0.01688,0.4213578992813205,-0.3753488598603837,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13681,10523
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,methanol,CO,0.02073,0.5163907518226406,-0.2870215442297077,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13682,10524
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,methanol,CO,0.02489,0.6189027063243349,-0.2083776182295399,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13683,10525
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,methanol,CO,0.03033,0.7537750520699338,-0.122758240629663,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13684,10526
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,methanol,CO,0.03695,0.9188870406874504,-0.0367378734031555,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,13685,10527
COc1cccc(C(=O)O)c1OC,278.15,methanol,CO,0.01506,0.3842428131456101,-0.4153942467700339,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13686,10528
COc1cccc(C(=O)O)c1OC,283.15,methanol,CO,0.01922,0.489500306241113,-0.3102470321575054,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13687,10529
COc1cccc(C(=O)O)c1OC,288.15,methanol,CO,0.0229,0.5819970093366672,-0.2350792470200767,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13688,10530
COc1cccc(C(=O)O)c1OC,293.15,methanol,CO,0.02879,0.7317974254712273,-0.1356091227335412,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13689,10531
COc1cccc(C(=O)O)c1OC,298.15,methanol,CO,0.03482,0.8853310211763997,-0.0528943182386397,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13690,10532
COc1cccc(C(=O)O)c1OC,303.15,methanol,CO,0.04459,1.138490191828791,0.0563292934904834,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13691,10533
COc1cccc(C(=O)O)c1OC,308.15,methanol,CO,0.05354,1.371599120817199,0.137227198064107,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13692,10534
COc1cccc(C(=O)O)c1OC,313.15,methanol,CO,0.0682,1.7638229009872064,0.2464549770627168,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13693,10535
COc1cccc(C(=O)O)c1OC,318.15,methanol,CO,0.08376,2.1893940848493334,0.3403239404036475,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13694,10536
COc1cccc(C(=O)O)c1OC,323.15,methanol,CO,0.1012,2.6796819050385774,0.4280832436237174,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,13695,10537
CC(=O)c1cccc(O)c1,289.15,methanol,CO,0.156,4.584569245755941,0.661298536738978,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13764,10588
CC(=O)c1cccc(O)c1,292.15,methanol,CO,0.1692,5.033638444630494,0.7018820178986765,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13765,10589
CC(=O)c1cccc(O)c1,295.15,methanol,CO,0.1846999999999999,5.579353705032657,0.7465838945300419,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13766,10590
CC(=O)c1cccc(O)c1,298.15,methanol,CO,0.2028,6.242892975423344,0.7953858896995927,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13767,10591
CC(=O)c1cccc(O)c1,301.15,methanol,CO,0.2195,6.87680239192786,0.8373865448701107,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13768,10592
CC(=O)c1cccc(O)c1,304.15,methanol,CO,0.2395,7.673001793627126,0.8849652997206431,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13769,10593
CC(=O)c1cccc(O)c1,307.15,methanol,CO,0.2553,8.322451714982956,0.9202512841558552,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13770,10594
CC(=O)c1cccc(O)c1,310.15,methanol,CO,0.2791,9.36436007847898,0.9714781048419584,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13771,10595
CC(=O)c1cccc(O)c1,313.15,methanol,CO,0.3024,10.446447437967027,1.018968623423098,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13772,10596
CC(=O)c1cccc(O)c1,316.15,methanol,CO,0.3279999999999999,11.71888607512164,1.0688863322947546,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13773,10597
CC(=O)c1cccc(O)c1,319.15,methanol,CO,0.3486,12.80083131602084,1.1072381746663882,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13774,10598
CC(=O)c1cccc(O)c1,322.15,methanol,CO,0.3825,14.76088317281948,1.1691123429617754,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13775,10599
CC(=O)c1cccc(O)c1,325.15,methanol,CO,0.4094,16.45582458411077,1.21631964921664,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,13776,10600
NC(=O)c1nc(F)cnc1O,293.15,methanol,CO,0.00147,0.0363428159874386,-1.439581424842397,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13917,10733
NC(=O)c1nc(F)cnc1O,298.15,methanol,CO,0.00152,0.0373585014192548,-1.427610553170038,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13918,10734
NC(=O)c1nc(F)cnc1O,303.15,methanol,CO,0.00156,0.0381139737468635,-1.418915769507343,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13919,10735
NC(=O)c1nc(F)cnc1O,308.15,methanol,CO,0.00163,0.039586506531206,-1.402452822601505,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13920,10736
NC(=O)c1nc(F)cnc1O,313.15,methanol,CO,0.0016899999999999,0.0407957189989263,-1.389385408299596,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13921,10737
NC(=O)c1nc(F)cnc1O,318.15,methanol,CO,0.00176,0.0422254434267077,-1.3744257810284484,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13922,10738
NC(=O)c1nc(F)cnc1O,323.15,methanol,CO,0.00182,0.0433938635428395,-1.3625716810383943,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13923,10739
NC(=O)c1nc(F)cnc1O,328.15,methanol,CO,0.00195,0.046203135249871,-1.335328553112296,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13924,10740
NC(=O)c1nc(F)cnc1O,333.15,methanol,CO,0.00199,0.0468700331826397,-1.3291047390116384,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,13925,10741
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,methanol,CO,0.0212,0.5474902717423518,-0.2616235933209964,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14105,10870
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,methanol,CO,0.0255,0.6575804507423186,-0.1820511064487496,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14106,10871
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,methanol,CO,0.0306,0.7884780300540912,-0.1032104032345134,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14107,10872
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,methanol,CO,0.0351,0.903335533631437,-0.0441509060118679,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14108,10873
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,methanol,CO,0.0408,1.050058151886658,0.0212133508262873,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14109,10874
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,methanol,CO,0.0481,1.2400493773605092,0.0934389786205014,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14110,10875
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,methanol,CO,0.0554,1.4306830346783228,0.1555434272344177,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14111,10876
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,methanol,CO,0.0651,1.6883672688420923,0.2274669242102476,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14112,10877
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,methanol,CO,0.0746,1.942686135944304,0.2884026408272306,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,14113,10878
O=C(NCCO[N+](=O)[O-])c1cccnc1,278.15,methanol,CO,0.001702,0.0428439901976206,-1.368110088724645,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14280,11004
O=C(NCCO[N+](=O)[O-])c1cccnc1,283.15,methanol,CO,0.001824,0.0456445464585577,-1.34061110387861,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14281,11005
O=C(NCCO[N+](=O)[O-])c1cccnc1,288.15,methanol,CO,0.001954,0.0486181338451431,-1.3132017151000634,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14282,11006
O=C(NCCO[N+](=O)[O-])c1cccnc1,293.15,methanol,CO,0.002106,0.0520998308512253,-1.2831636866908531,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14283,11007
O=C(NCCO[N+](=O)[O-])c1cccnc1,298.15,methanol,CO,0.002264,0.0556859981982292,-1.2542539909964563,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14284,11008
O=C(NCCO[N+](=O)[O-])c1cccnc1,303.15,methanol,CO,0.002397,0.0586127220838869,-1.232008108706088,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14285,11009
O=C(NCCO[N+](=O)[O-])c1cccnc1,308.15,methanol,CO,0.002564,0.0623281271508591,-1.2053159226871335,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14286,11010
O=C(NCCO[N+](=O)[O-])c1cccnc1,313.15,methanol,CO,0.00271,0.0654848949372605,-1.183858864923092,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14287,11011
O=C(NCCO[N+](=O)[O-])c1cccnc1,318.15,methanol,CO,0.002864,0.0687883887607156,-1.1624848629668163,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14288,11012
O=C(NCCO[N+](=O)[O-])c1cccnc1,323.15,methanol,CO,0.003059,0.0730257144790171,-1.1365241852236134,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,14289,11013
Nc1cc(-c2ccncc2)c[nH]c1=O,278.15,methanol,CO,5.177e-05,0.0013010416673423,-2.8857087944398767,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14310,11034
Nc1cc(-c2ccncc2)c[nH]c1=O,283.15,methanol,CO,6.11e-05,0.0015262965836047,-2.8163610678832653,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14311,11035
Nc1cc(-c2ccncc2)c[nH]c1=O,288.15,methanol,CO,7.217e-05,0.0017923067211025,-2.746587666613829,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14312,11036
Nc1cc(-c2ccncc2)c[nH]c1=O,293.15,methanol,CO,8.442e-05,0.0020842238935054,-2.6810556296666106,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14313,11037
Nc1cc(-c2ccncc2)c[nH]c1=O,298.15,methanol,CO,9.723e-05,0.0023863148470588,-2.622272256675936,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14314,11038
Nc1cc(-c2ccncc2)c[nH]c1=O,303.15,methanol,CO,0.0001109,0.0027055858306308,-2.5677386841752776,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14315,11039
Nc1cc(-c2ccncc2)c[nH]c1=O,308.15,methanol,CO,0.0001257,0.0030481825136357,-2.5159590326435235,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14316,11040
Nc1cc(-c2ccncc2)c[nH]c1=O,313.15,methanol,CO,0.0001411,0.0034008040217265,-2.4684183944521787,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14317,11041
Nc1cc(-c2ccncc2)c[nH]c1=O,318.15,methanol,CO,0.00016,0.0038325338096165,-2.4165140052237186,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14318,11042
Nc1cc(-c2ccncc2)c[nH]c1=O,323.15,methanol,CO,0.0001801,0.0042870419295952,-2.3678422688330114,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,14319,11043
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,253.15,methanol,CO,0.0006,0.0155301540373356,-1.8088242366582337,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,14320,11044
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,258.15,methanol,CO,0.0008,0.0205928147059366,-1.6862842882673166,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,14321,11045
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,263.15,methanol,CO,0.001,0.0255983896168577,-1.591787355098729,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,14322,11046
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,268.15,methanol,CO,0.0013,0.0330957283997167,-1.4802280561380543,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,14323,11047
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,273.15,methanol,CO,0.0017,0.0430449647688052,-1.366077643304823,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,14324,11048
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,278.15,methanol,CO,0.0021,0.0528838212568597,-1.2766771713210336,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,14325,11049
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,283.15,methanol,CO,0.0029,0.0726491382777985,-1.1387695326862146,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,14326,11050
O=C(O)c1ccccc1O,253.15,methanol,CO,0.0605,1.6657984294256725,0.2216224482806149,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,14334,11058
O=C(O)c1ccccc1O,258.15,methanol,CO,0.065,1.7880509752956837,0.2523798958771567,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,14335,11059
O=C(O)c1ccccc1O,263.15,methanol,CO,0.0699,1.9218773323128056,0.2837256644980952,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,14336,11060
O=C(O)c1ccccc1O,268.15,methanol,CO,0.075,2.061499207035164,0.3141831720841058,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,14337,11061
O=C(O)c1ccccc1O,273.15,methanol,CO,0.083,2.2879327931759303,0.3594432631360565,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,14338,11062
O=C(O)c1ccccc1O,278.15,methanol,CO,0.09,2.485373558817283,0.3953916736891667,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,14339,11063
O=C(O)c1ccccc1O,283.15,methanol,CO,0.1,2.775419761562949,0.4433286762313221,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,14340,11064
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,methanol,CO,0.01634,0.414933239265038,-0.3820217735316633,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14417,11125
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,methanol,CO,0.01796,0.454152217036247,-0.3427985613737426,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14418,11126
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,methanol,CO,0.02002,0.504323515140251,-0.2972907814788618,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14419,11127
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,methanol,CO,0.02306,0.5792641351830241,-0.2371233597700322,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14420,11128
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,methanol,CO,0.02597,0.6504010295876517,-0.186818779923395,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14421,11129
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,methanol,CO,0.02966,0.7411366798053048,-0.1301016924101452,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14422,11130
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,methanol,CO,0.03468,0.8657671297575126,-0.0625989068988396,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14423,11131
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,methanol,CO,0.04047,1.0101158044319642,0.0043711662012027,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14424,11132
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,methanol,CO,0.04801,1.2002317591780889,0.0792651143925064,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14425,11133
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,methanol,CO,0.05653,1.4169026897520118,0.1513400247323477,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,14426,11134
O=Cc1cc(C=O)cc(C=O)c1,283.15,methanol,CO,0.003506,0.0878837154627697,-1.0560915906811026,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14436,11135
O=Cc1cc(C=O)cc(C=O)c1,288.15,methanol,CO,0.004423,0.1103230775664211,-0.9573336316085682,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14437,11136
O=Cc1cc(C=O)cc(C=O)c1,293.15,methanol,CO,0.00563,0.1397728238758946,-0.8545772605505834,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14438,11137
O=Cc1cc(C=O)cc(C=O)c1,298.15,methanol,CO,0.006914,0.1708550204673881,-0.7673722552073391,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14439,11138
O=Cc1cc(C=O)cc(C=O)c1,303.15,methanol,CO,0.008576,0.2110119000862237,-0.6756930518300379,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14440,11139
O=Cc1cc(C=O)cc(C=O)c1,308.15,methanol,CO,0.010141,0.248403975457263,-0.6048414579908814,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14441,11140
O=Cc1cc(C=O)cc(C=O)c1,313.15,methanol,CO,0.012184,0.2972399246531215,-0.5268928574551457,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14442,11141
O=Cc1cc(C=O)cc(C=O)c1,318.15,methanol,CO,0.014153,0.3438234603806508,-0.4636644930758285,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14443,11142
O=Cc1cc(C=O)cc(C=O)c1,323.15,methanol,CO,0.015779,0.381551041921184,-0.4184473561574844,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,14444,11143
O=C(O)[C@@H]1CSCN1,283.15,methanol,CO,5.5e-05,0.0013739083469327,-2.86204223798171,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,14505,11192
O=C(O)[C@@H]1CSCN1,293.15,methanol,CO,7.4e-05,0.0018269481271868,-2.7382737834610062,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,14506,11193
O=C(O)[C@@H]1CSCN1,303.15,methanol,CO,0.000112,0.0027324251253035,-2.5634517298770776,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,14507,11194
O=C(O)[C@@H]1CSCN1,313.15,methanol,CO,0.000209,0.0050376776171474,-2.297769628337258,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,14508,11195
O=C(O)[C@@H]1CSCN1,323.15,methanol,CO,0.000315,0.0074991695538079,-2.1249868270306105,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,14509,11196
COc1cc2c(cc1OC)C(=O)CC2,283.15,methanol,CO,0.009704,0.2447693015985743,-0.611243051323662,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14562,11243
COc1cc2c(cc1OC)C(=O)CC2,288.15,methanol,CO,0.012426,0.3124539256781548,-0.5052140144766493,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14563,11244
COc1cc2c(cc1OC)C(=O)CC2,293.15,methanol,CO,0.017149,0.4307382847430677,-0.3657865256979938,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14564,11245
COc1cc2c(cc1OC)C(=O)CC2,298.15,methanol,CO,0.023751,0.5970442590672133,-0.2239934732991054,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14565,11246
COc1cc2c(cc1OC)C(=O)CC2,303.15,methanol,CO,0.031691,0.7983688408470238,-0.0977964212600975,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14566,11247
COc1cc2c(cc1OC)C(=O)CC2,308.15,methanol,CO,0.041755,1.0565328908864264,0.0238830216042669,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14567,11248
COc1cc2c(cc1OC)C(=O)CC2,313.15,methanol,CO,0.054702,1.394529721098387,0.1444277746590611,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14568,11249
COc1cc2c(cc1OC)C(=O)CC2,318.15,methanol,CO,0.070962,1.8293166554794824,0.262288888540486,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14569,11250
COc1cc2c(cc1OC)C(=O)CC2,323.15,methanol,CO,0.090186,2.3591323429635684,0.3727523046866224,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,14570,11251
Nc1cccc(C(=O)O)c1,283.15,methanol,CO,0.012,0.3033859658388648,-0.5180045128693562,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14673,11334
Nc1cccc(C(=O)O)c1,288.15,methanol,CO,0.01278,0.3214705495435207,-0.492858807363663,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14674,11335
Nc1cccc(C(=O)O)c1,293.15,methanol,CO,0.01393,0.3487431838626099,-0.4574942718610977,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14675,11336
Nc1cccc(C(=O)O)c1,298.15,methanol,CO,0.01451,0.3613270037540005,-0.4420995802445653,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14676,11337
Nc1cccc(C(=O)O)c1,303.15,methanol,CO,0.01658,0.4112700591283157,-0.3858729064126963,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14677,11338
Nc1cccc(C(=O)O)c1,308.15,methanol,CO,0.01869,0.4618002591269602,-0.3355458277259508,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14678,11339
Nc1cccc(C(=O)O)c1,313.15,methanol,CO,0.02191,0.5398298153144598,-0.2677431326195224,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14679,11340
Nc1cccc(C(=O)O)c1,318.15,methanol,CO,0.0254,0.624171348161151,-0.2046961709816478,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14680,11341
Nc1cccc(C(=O)O)c1,323.15,methanol,CO,0.02961,0.7262027511077636,-0.1389421101619619,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,14681,11342
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,methanol,CO,0.03906,1.0214721349088371,0.0092265238608884,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14682,11343
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,methanol,CO,0.04634,1.2137623112612916,0.0841336480124387,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14683,11344
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,methanol,CO,0.05502,1.4458467162777977,0.160122252983844,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14684,11345
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,methanol,CO,0.06523,1.7226814230245262,0.2362049704167519,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14685,11346
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,methanol,CO,0.07619,2.023953561248541,0.3062005435803714,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14686,11347
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,methanol,CO,0.0888,2.377282856198561,0.3760808584542262,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14687,11348
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,methanol,CO,0.1028,2.7781452303058654,0.4437549451711501,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14688,11349
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,methanol,CO,0.1197,3.2768514739717083,0.5154567570685724,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14689,11350
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,methanol,CO,0.1398,3.892281594891708,0.5902042526352794,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14690,11351
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,methanol,CO,0.1635,4.651763284538416,0.6676176065649201,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,14691,11352
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,278.15,methanol,CO,0.05142,1.3622244318278096,0.1342486651940191,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14772,11416
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,283.15,methanol,CO,0.0569,1.5070432190609542,0.1781257072121382,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14773,11417
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,288.15,methanol,CO,0.06282,1.6645590414666795,0.2212992040757024,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14774,11418
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,293.15,methanol,CO,0.06865,1.8196588772211504,0.259989980498309,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14775,11419
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,298.15,methanol,CO,0.07468,1.9806037143361253,0.2967975891712764,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14776,11420
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,303.15,methanol,CO,0.08106,2.151795758219034,0.332801047065016,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14777,11421
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,308.15,methanol,CO,0.08787,2.3357963846242824,0.3684349818957351,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14778,11422
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,313.15,methanol,CO,0.09461,2.5182257332248605,0.4010946575827664,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14779,11423
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,318.15,methanol,CO,0.1013,2.6995490514504765,0.4312912231133298,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14780,11424
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,323.15,methanol,CO,0.1089,2.90848769630865,0.4636672309548912,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,14781,11425
Nc1ccccn1,273.15,methanol,CO,0.3964,16.600414077784276,1.2201189211396892,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15047,11666
Nc1ccccn1,278.15,methanol,CO,0.4285,18.84191967837888,1.275125148098852,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15048,11667
Nc1ccccn1,283.15,methanol,CO,0.4617,21.42430194171005,1.3309066804061005,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15049,11668
Nc1ccccn1,288.15,methanol,CO,0.5001,24.842654630420498,1.3951980017196484,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15050,11669
Nc1ccccn1,293.15,methanol,CO,0.5432,29.355942195395684,1.4676960238618533,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15051,11670
Nc1ccccn1,298.15,methanol,CO,0.5868,34.85098213000083,1.5422150213904062,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15052,11671
Nc1ccccn1,303.15,methanol,CO,0.634,42.25613547519427,1.6258897762339912,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15053,11672
Nc1ccccn1,308.15,methanol,CO,0.6824,52.09662868492661,1.7168096198272311,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15054,11673
Nc1ccccn1,313.15,methanol,CO,0.7365,67.3574194069525,1.8283854401485244,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,15055,11674
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,methanol,CO,0.005987,0.150448679254996,-0.8226116204515506,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15064,11683
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,methanol,CO,0.006712,0.1678035108217103,-0.7751989570082406,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15065,11684
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,methanol,CO,0.007455,0.1854213760299844,-0.7318402003062475,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15066,11685
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,methanol,CO,0.008242,0.2039445606538286,-0.6904878731344762,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15067,11686
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,methanol,CO,0.009091,0.2237996940969959,-0.6501405114273178,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15068,11687
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,methanol,CO,0.010053,0.2462265239715328,-0.6086651658887919,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15069,11688
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,methanol,CO,0.011163,0.2720504977969138,-0.565350475087042,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15070,11689
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,methanol,CO,0.012358,0.2996713056628176,-0.5233548399335888,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15071,11690
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,methanol,CO,0.013712,0.3308741588752105,-0.4803371497217823,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15072,11691
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,methanol,CO,0.015242,0.3660172672452764,-0.4364984258284029,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,15073,11692
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,methanol,CO,0.004611,0.1157336277501021,-0.9365404334045908,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15213,11827
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,methanol,CO,0.005696,0.1422768107799031,-0.8468658783485923,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15214,11828
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,methanol,CO,0.007101,0.1765665644833195,-0.7530915331207269,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15215,11829
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,methanol,CO,0.008775,0.2172521461512834,-0.6630359246281753,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15216,11830
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,methanol,CO,0.01115,0.2750509179778798,-0.5605869012611615,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15217,11831
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,methanol,CO,0.013929,0.3424868842460368,-0.465356055437654,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15218,11832
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,methanol,CO,0.017339,0.4252065637210128,-0.3714000400899099,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15219,11833
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,methanol,CO,0.022054,0.5401113065650782,-0.2675167312034833,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15220,11834
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,methanol,CO,0.032026,0.7875251241885516,-0.10373558214484,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,15221,11835
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,methanol,CO,0.012,0.3016119784078943,-0.5205514146154325,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15340,11929
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,methanol,CO,0.0129,0.3226197246647662,-0.4913090837815524,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15341,11930
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,methanol,CO,0.0162,0.4041042568912302,-0.3935065746139373,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15342,11931
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,methanol,CO,0.0208,0.5181715134506875,-0.2855264660920553,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15343,11932
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,methanol,CO,0.0253,0.6293621931156876,-0.201099349466004,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15344,11933
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,methanol,CO,0.0342,0.8533598652596796,-0.0688677864897525,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15345,11934
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,methanol,CO,0.0428,1.0708720869466846,0.029737598515462,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15346,11935
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,methanol,CO,0.0547,1.3771570296900797,0.1389834633067971,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15347,11936
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,methanol,CO,0.0685,1.7389890476211058,0.2402968467682696,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,15348,11937
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,277.9,methanol,CO,0.0018939999999999,0.0477003336658275,-1.3214785830412097,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,15495,12078
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,289.0,methanol,CO,0.002803,0.0697365608687503,-1.1565394741173805,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,15496,12079
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,297.5,methanol,CO,0.003936,0.097044393192623,-1.0130295512168408,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,15497,12080
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,301.8,methanol,CO,0.004586,0.1125594131465719,-0.9486181798578692,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,15498,12081
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,308.4,methanol,CO,0.0059,0.1438452194257289,-0.8421045669438038,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,15499,12082
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,314.0,methanol,CO,0.007437,0.1803599669095346,-0.7438598530450403,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,15500,12083
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,318.2,methanol,CO,0.008908,0.2152402392823828,-0.6670765338204856,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,15501,12084
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,319.7,methanol,CO,0.009455,0.2281605659903669,-0.6417594144869403,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,15502,12085
c1ccc2[nH]cnc2c1,283.15,methanol,CO,0.0888299999999999,2.435182059085275,0.3865314354892274,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15661,12218
c1ccc2[nH]cnc2c1,288.15,methanol,CO,0.09703,2.668437244291889,0.4262569936195687,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15662,12219
c1ccc2[nH]cnc2c1,293.15,methanol,CO,0.105,2.8962004826765426,0.4618286215812257,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15663,12220
c1ccc2[nH]cnc2c1,298.15,methanol,CO,0.1127,3.117013358994833,0.4937386635939098,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15664,12221
c1ccc2[nH]cnc2c1,303.15,methanol,CO,0.1196,3.313849260941334,0.5203327495177508,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15665,12222
c1ccc2[nH]cnc2c1,308.15,methanol,CO,0.1285,3.5750887846104744,0.5532868316441247,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15666,12223
c1ccc2[nH]cnc2c1,313.15,methanol,CO,0.1433,4.030980822729115,0.6054107320149378,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15667,12224
c1ccc2[nH]cnc2c1,318.15,methanol,CO,0.1574,4.473833247553543,0.6506797926759067,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15668,12225
c1ccc2[nH]cnc2c1,323.15,methanol,CO,0.17,4.874573507813165,0.6879366238692286,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,15669,12226
CC[C@H](C)[C@H](N)C(=O)O,283.15,methanol,CO,0.0007929,0.0198213893400971,-1.7028659077926849,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15670,12227
CC[C@H](C)[C@H](N)C(=O)O,288.15,methanol,CO,0.0008137999999999,0.020225326545076,-1.6941044578205218,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15671,12228
CC[C@H](C)[C@H](N)C(=O)O,293.15,methanol,CO,0.0008479,0.0209495832315171,-1.6788246124138064,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15672,12229
CC[C@H](C)[C@H](N)C(=O)O,298.15,methanol,CO,0.0008913,0.0218925522488345,-1.6597036051304623,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15673,12230
CC[C@H](C)[C@H](N)C(=O)O,303.15,methanol,CO,0.0009351,0.0228321053419649,-1.6414540404921936,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15674,12231
CC[C@H](C)[C@H](N)C(=O)O,308.15,methanol,CO,0.0009837,0.0238748797333001,-1.6220588074424638,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15675,12232
CC[C@H](C)[C@H](N)C(=O)O,313.15,methanol,CO,0.001055,0.0254509613065915,-1.5942958093090092,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15676,12233
CC[C@H](C)[C@H](N)C(=O)O,318.15,methanol,CO,0.001142,0.0273816031032712,-1.562541128936742,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15677,12234
CC[C@H](C)[C@H](N)C(=O)O,323.15,methanol,CO,0.001253,0.0298580456747045,-1.5249386219448218,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,15678,12235
Nc1ncccn1,272.65,methanol,CO,0.02129,0.5501862334311995,-0.2594902805760393,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15747,12294
Nc1ncccn1,278.25,methanol,CO,0.02805,0.7251510276333378,-0.1395715332400179,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15748,12295
Nc1ncccn1,283.55,methanol,CO,0.03589,0.9295507810404142,-0.0317268798853832,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15749,12296
Nc1ncccn1,288.15,methanol,CO,0.04437,1.1529857441491276,0.0618239375846871,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15750,12297
Nc1ncccn1,293.15,methanol,CO,0.0553899999999999,1.4475753665859687,0.1606411841026379,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15751,12298
Nc1ncccn1,297.85,methanol,CO,0.06755,1.7783597098921953,0.250019610526682,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15752,12299
Nc1ncccn1,302.65,methanol,CO,0.08226,2.187631616425684,0.3399741913253795,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15753,12300
Nc1ncccn1,307.25,methanol,CO,0.0983899999999999,2.648584063743575,0.4230137616176931,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15754,12301
Nc1ncccn1,312.55,methanol,CO,0.1215,3.335083573270441,0.5231067212976722,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15755,12302
Nc1ncccn1,317.35,methanol,CO,0.145,4.065500668529876,0.6091140368158096,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15756,12303
Nc1ncccn1,323.35,methanol,CO,0.1802,5.2304322188117816,0.7185375784445138,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,15757,12304
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,283.2,methanol,CO,0.00050401,0.0125969106477688,-1.899735951163043,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,15772,12319
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,288.2,methanol,CO,0.00051556,0.0128095794053951,-1.8924651298115005,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,15773,12320
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,293.2,methanol,CO,0.00054214,0.0133902611592406,-1.8732109525689424,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,15774,12321
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,299.2,methanol,CO,0.00064613,0.0158458171135497,-1.8000853608437706,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,15775,12322
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,303.2,methanol,CO,0.00072238,0.0176317585165304,-1.7537043708578284,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,15776,12323
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,308.2,methanol,CO,0.00083515,0.0202631350074161,-1.6932933619820194,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,15777,12324
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,278.15,methanol,CO,0.04657,1.227461789271368,0.0890079814737129,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15793,12340
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,283.15,methanol,CO,0.050966,1.3414360203220907,0.1275699638632054,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15794,12341
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,288.15,methanol,CO,0.055927,1.471093344037068,0.1676402305209039,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15795,12342
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,293.15,methanol,CO,0.063657,1.6783153135584057,0.2248735572519036,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15796,12343
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,298.15,methanol,CO,0.070533,1.8622741296679923,0.2700436101787883,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15797,12344
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,303.15,methanol,CO,0.074272,1.9571464424148672,0.2916233227214906,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15798,12345
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,308.15,methanol,CO,0.080533,2.123678773370536,0.3270888262027638,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15799,12346
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,313.15,methanol,CO,0.088152,2.329716248682586,0.3673030286931122,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15800,12347
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,318.15,methanol,CO,0.093331,2.4653221152871216,0.3918736715857591,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15801,12348
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,323.15,methanol,CO,0.100583,2.6615172647012604,0.4251292876946351,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15802,12349
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,328.15,methanol,CO,0.109745,2.9151402630361343,0.4646594558350328,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15803,12350
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,333.15,methanol,CO,0.120779,3.2290179141780686,0.5090704544340404,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,15804,12351
O=C1OC(=O)c2cc(Cl)ccc21,283.15,methanol,CO,0.08479,2.31416896039849,0.36439506416194,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15822,12369
O=C1OC(=O)c2cc(Cl)ccc21,288.15,methanol,CO,0.09438,2.5879641258540573,0.4129582518839853,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15823,12370
O=C1OC(=O)c2cc(Cl)ccc21,293.15,methanol,CO,0.1179,3.2995775560731166,0.5184583408444491,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15824,12371
O=C1OC(=O)c2cc(Cl)ccc21,298.15,methanol,CO,0.1356,3.8497290157200825,0.5854301603865851,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15825,12372
O=C1OC(=O)c2cc(Cl)ccc21,303.15,methanol,CO,0.1671,4.894013821710728,0.6896651915552521,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15826,12373
O=C1OC(=O)c2cc(Cl)ccc21,308.15,methanol,CO,0.1955,5.892123059894702,0.7702718087196606,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15827,12374
O=C1OC(=O)c2cc(Cl)ccc21,313.15,methanol,CO,0.228,7.117227615438674,0.8523108551831576,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15828,12375
O=C1OC(=O)c2cc(Cl)ccc21,318.15,methanol,CO,0.2658,8.670359716342743,0.938037115882435,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15829,12376
O=C1OC(=O)c2cc(Cl)ccc21,323.15,methanol,CO,0.3086,10.622637012236453,1.02623234138777,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15830,12377
O=C1OC(=O)c2cc(Cl)ccc21,328.15,methanol,CO,0.3563,13.089451483773283,1.1169214477301517,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,15831,12378
O=C(O)c1ccccc1,278.0,methanol,CO,0.111,3.1382555829018104,0.4966883100998325,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,15863,12400
O=C(O)c1ccccc1,285.5,methanol,CO,0.1285,3.673325583137061,0.5650594234972766,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,15864,12401
O=C(O)c1ccccc1,292.23,methanol,CO,0.1454,4.204817921720917,0.623747194591973,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,15865,12402
O=C(O)c1ccccc1,298.99,methanol,CO,0.1637,4.798555007260923,0.6811104776149279,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,15866,12403
O=C(O)c1ccccc1,304.78,methanol,CO,0.1804,5.358203053447183,0.7290191675254004,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,15867,12404
O=C(O)c1ccccc1,312.56,methanol,CO,0.2044,6.195166864132899,0.7920530084031537,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,15868,12405
O=C(O)c1ccccc1,319.32,methanol,CO,0.227,7.022689029137188,0.8465034378994366,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,15869,12406
O=C(O)c1ccccc1,323.49,methanol,CO,0.2412,7.562497324122446,0.878665233991889,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,15870,12407
CCOC(=O)c1ccc(N)cc1,283.15,methanol,CO,0.0528,1.3923980898381685,0.1437634188256147,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15939,12476
CCOC(=O)c1ccc(N)cc1,287.15,methanol,CO,0.0629,1.6687902311760787,0.2224017488013307,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15940,12477
CCOC(=O)c1ccc(N)cc1,291.15,methanol,CO,0.075,2.006353147979763,0.3024073776975574,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15941,12478
CCOC(=O)c1ccc(N)cc1,295.15,methanol,CO,0.0863,2.3261708664814225,0.366641612217271,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15942,12479
CCOC(=O)c1ccc(N)cc1,299.15,methanol,CO,0.1033,2.823702270105827,0.4508189029793789,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15943,12480
CCOC(=O)c1ccc(N)cc1,303.15,methanol,CO,0.1202,3.332745216663303,0.5228021137725458,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15944,12481
CCOC(=O)c1ccc(N)cc1,307.15,methanol,CO,0.1415,4.00127097308254,0.6021979635583478,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15945,12482
CCOC(=O)c1ccc(N)cc1,311.15,methanol,CO,0.1675,4.860614624986387,0.6866911892957853,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15946,12483
CCOC(=O)c1ccc(N)cc1,315.15,methanol,CO,0.1997,5.998504337167176,0.7780429772022213,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15947,12484
CCOC(=O)c1ccc(N)cc1,318.15,methanol,CO,0.2271,7.037045293823626,0.8473903463655167,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15948,12485
CCOC(=O)c1ccc(N)cc1,321.15,methanol,CO,0.2594,8.356988767257828,0.9220498184264512,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15949,12486
CCOC(=O)c1ccc(N)cc1,324.15,methanol,CO,0.2956,9.974660068710923,0.998898104078222,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15950,12487
CCOC(=O)c1ccc(N)cc1,327.15,methanol,CO,0.3347,11.912108950118856,1.0759886568914534,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,15951,12488
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,methanol,CO,0.001397,0.0353620998506628,-1.4514619538829854,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15972,12499
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,methanol,CO,0.001506,0.038014029424654,-1.4200560934554871,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15973,12500
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,methanol,CO,0.001666,0.0419362595593206,-1.3774103083768765,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15974,12501
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,methanol,CO,0.001955,0.0489291672266281,-1.3104321758598831,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15975,12502
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,methanol,CO,0.002121,0.0529430865168269,-1.2761907434624755,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15976,12503
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,methanol,CO,0.002329,0.0579704169460207,-1.2367935760014055,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15977,12504
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,methanol,CO,0.002724,0.067430144979264,-1.1711459065605438,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15978,12505
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,methanol,CO,0.002954,0.0729227120050932,-1.137137188248751,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15979,12506
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,methanol,CO,0.003185,0.0784115612457623,-1.1056198988580943,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15980,12507
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,methanol,CO,0.003716,0.0909859121508947,-1.0410258466763456,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15981,12508
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,methanol,CO,0.003967,0.096853323790331,-1.0138854706699032,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15982,12509
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,methanol,CO,0.004273,0.1040503881587364,-0.9827562953189288,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15983,12510
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,methanol,CO,0.004934,0.1194924777013444,-0.9226594335913584,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15984,12511
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,methanol,CO,0.005271,0.1272942541818809,-0.8951911991226256,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15985,12512
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,methanol,CO,0.005656,0.1362289040399667,-0.8657307372596426,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15986,12513
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,methanol,CO,0.006456,0.1546472535521484,-0.8106577884169492,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,15987,12514
CC(C)(C)c1ccc(C(=O)O)cc1,293.15,methanol,CO,0.0561,1.4672334956280464,0.1664992329935986,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16080,12607
CC(C)(C)c1ccc(C(=O)O)cc1,298.15,methanol,CO,0.0622,1.6276663510620235,0.2115653853547325,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16081,12608
CC(C)(C)c1ccc(C(=O)O)cc1,303.15,methanol,CO,0.0685,1.793863180715944,0.2537893160068333,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16082,12609
CC(C)(C)c1ccc(C(=O)O)cc1,308.15,methanol,CO,0.0749,1.9631081775702304,0.2929442321661525,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16083,12610
CC(C)(C)c1ccc(C(=O)O)cc1,313.15,methanol,CO,0.0811,2.12689431882,0.327745911203361,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16084,12611
CC(C)(C)c1ccc(C(=O)O)cc1,318.15,methanol,CO,0.0882,2.316677158443844,0.3648655167095661,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16085,12612
CC(C)(C)c1ccc(C(=O)O)cc1,323.15,methanol,CO,0.0951,2.501184470771658,0.3981457235912657,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16086,12613
CC(C)(C)c1ccc(C(=O)O)cc1,328.15,methanol,CO,0.1026,2.703649754771522,0.4319504300868474,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16087,12614
CC(C)(C)c1ccc(C(=O)O)cc1,333.15,methanol,CO,0.1092,2.8815058624811374,0.4596195074990574,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,16088,12615
On1nnc2ccccc21,278.15,methanol,CO,0.02232,0.5737041820983191,-0.2413119842545595,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16152,12658
On1nnc2ccccc21,280.65,methanol,CO,0.02388,0.6129768638381594,-0.2125559171570192,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16153,12659
On1nnc2ccccc21,283.15,methanol,CO,0.02542,0.651522228088378,-0.1860707628041235,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16154,12660
On1nnc2ccccc21,285.65,methanol,CO,0.02739,0.7014549316571056,-0.1540002270752401,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16155,12661
On1nnc2ccccc21,288.15,methanol,CO,0.02935,0.7508786060437539,-0.1244302693696846,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16156,12662
On1nnc2ccccc21,290.65,methanol,CO,0.03138,0.8021659452503852,-0.0957357792825383,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16157,12663
On1nnc2ccccc21,293.15,methanol,CO,0.03363,0.859104088575054,-0.0659542141022239,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16158,12664
On1nnc2ccccc21,295.65,methanol,CO,0.03581,0.914132636292731,-0.0389907856328476,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16159,12665
On1nnc2ccccc21,298.15,methanol,CO,0.03861,0.9855653587328712,-0.0063145697652361,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16160,12666
On1nnc2ccccc21,300.65,methanol,CO,0.04152,1.0598123676357023,0.0252289832709694,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16161,12667
On1nnc2ccccc21,303.15,methanol,CO,0.04445,1.134749375028029,0.0548999522239168,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16162,12668
On1nnc2ccccc21,305.65,methanol,CO,0.04799,1.2258442547881614,0.0884352959713563,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16163,12669
On1nnc2ccccc21,308.15,methanol,CO,0.05218,1.3348402746242047,0.1254293016561005,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16164,12670
On1nnc2ccccc21,310.65,methanol,CO,0.05622,1.4397977260503243,0.1583014833240247,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16165,12671
On1nnc2ccccc21,313.15,methanol,CO,0.06093,1.5636030901695563,0.1941265200630109,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,16166,12672
O=C(O)c1ccccc1O,303.15,methanol,CO,0.13718,3.8783964342042254,0.5886521988602238,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,16235,12722
O=C(O)c1ccccc1O,308.15,methanol,CO,0.15007,4.281163549788416,0.6315618191479934,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,16236,12723
O=C(O)c1ccccc1O,313.15,methanol,CO,0.16333,4.704409015374284,0.6725050735693288,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,16237,12724
O=C(O)c1ccccc1O,318.15,methanol,CO,0.17234,4.986899790743108,0.6978306413756599,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,16238,12725
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,288.15,methanol,CO,0.001345,0.0334449913155789,-1.4756689124814664,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16248,12735
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,293.15,methanol,CO,0.001648,0.0407507750289485,-1.3898641271057248,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16249,12736
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,298.15,methanol,CO,0.002053,0.0504855046150149,-1.2968332985025883,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16250,12737
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,303.15,methanol,CO,0.002704,0.0661400035458065,-1.179535786139519,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16251,12738
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,308.15,methanol,CO,0.003682,0.0896059612321479,-1.047663096988453,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16252,12739
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,313.15,methanol,CO,0.00497,0.1203686867768763,-0.9194864776025428,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16253,12740
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,318.15,methanol,CO,0.006833,0.164772852202514,-0.7831143406356015,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16254,12741
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,323.15,methanol,CO,0.009599,0.230664476630255,-0.6370192836382395,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16255,12742
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,328.15,methanol,CO,0.014365,0.3446502897146027,-0.4626213520997222,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,16256,12743
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,methanol,CO,0.0022,0.0544304016492484,-1.264158460953757,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,16257,12744
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,methanol,CO,0.00357,0.0879238406734663,-1.0558933493964129,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,16258,12745
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,methanol,CO,0.00543,0.1331821673718125,-0.8755539217909789,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,16259,12746
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,methanol,CO,0.0085,0.2078630534186361,-0.6822226974042055,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,16260,12747
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,methanol,CO,0.01285,0.3136991098362854,-0.5034867136699238,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,16261,12748
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,methanol,CO,0.01871,0.4566389300354162,-0.3404270661728817,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,16262,12749
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,methanol,CO,0.0284,0.6956593534386694,-0.1576033712190268,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,16263,12750
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,298.2,methanol,CO,0.03786,0.9655600313775988,-0.0152207198280818,Etoricoxib,202409-33-4,123619.0,Yes,10.1021/acs.jced.7b00709,16264,12751
COc1cc(N)nc(OC)n1,283.15,methanol,CO,0.01808,0.459931871844471,-0.3373064941298651,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16519,12929
COc1cc(N)nc(OC)n1,288.15,methanol,CO,0.02139,0.5427819777990485,-0.2653745808213721,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16520,12930
COc1cc(N)nc(OC)n1,293.15,methanol,CO,0.02539,0.6431232280786883,-0.1917058044520273,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16521,12931
COc1cc(N)nc(OC)n1,298.15,methanol,CO,0.03006,0.760552740309732,-0.1188706645415444,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16522,12932
COc1cc(N)nc(OC)n1,303.15,methanol,CO,0.03522,0.8905179204413862,-0.0503573365370675,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16523,12933
COc1cc(N)nc(OC)n1,308.15,methanol,CO,0.04136,1.0461069302019692,0.0195760791996483,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16524,12934
COc1cc(N)nc(OC)n1,313.15,methanol,CO,0.04823,1.221176839002516,0.0867785588195579,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16525,12935
COc1cc(N)nc(OC)n1,318.15,methanol,CO,0.05591,1.4183147328459955,0.1517726141836836,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16526,12936
COc1cc(N)nc(OC)n1,323.15,methanol,CO,0.06431,1.6357326269987336,0.2137123163837266,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,16527,12937
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,methanol,CO,1.863e-05,0.0004653633011395,-3.332207868451545,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16626,13036
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,methanol,CO,2.193e-05,0.000544593482789,-3.263927560215485,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16627,13037
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,methanol,CO,2.589e-05,0.0006391542076487,-3.1943943477082373,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16628,13038
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,methanol,CO,3.068e-05,0.0007529287986259,-3.123246091297211,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16629,13039
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,methanol,CO,3.568e-05,0.0008704061387949,-3.0602780546456825,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16630,13040
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,methanol,CO,4.182e-05,0.0010140357969027,-2.993946713520508,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16631,13041
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,methanol,CO,4.903e-05,0.0011816163610904,-2.927523504254908,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16632,13042
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,methanol,CO,5.634e-05,0.0013493910674491,-2.869862169066152,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16633,13043
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,methanol,CO,6.607e-05,0.0015725294821923,-2.803401203540292,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,16634,13044
Cc1cccc(C(=O)O)c1N,278.15,methanol,CO,0.01997,0.5120699034419453,-0.2906707487764078,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16730,13132
Cc1cccc(C(=O)O)c1N,283.15,methanol,CO,0.02349,0.60086583014206,-0.2212224926129801,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16731,13133
Cc1cccc(C(=O)O)c1N,288.15,methanol,CO,0.02733,0.6977476692548259,-0.1563016055472617,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16732,13134
Cc1cccc(C(=O)O)c1N,293.15,methanol,CO,0.03173,0.8089765888520607,-0.0920640463475311,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16733,13135
Cc1cccc(C(=O)O)c1N,298.15,methanol,CO,0.03675,0.9362752750886768,-0.0285964451980805,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16734,13136
Cc1cccc(C(=O)O)c1N,303.15,methanol,CO,0.04234,1.0785023840366736,0.0328211094504578,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16735,13137
Cc1cccc(C(=O)O)c1N,308.15,methanol,CO,0.04835,1.2318854391490115,0.090570321904068,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16736,13138
Cc1cccc(C(=O)O)c1N,313.15,methanol,CO,0.05501,1.4028387079781468,0.1470077406920623,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16737,13139
Cc1cccc(C(=O)O)c1N,318.15,methanol,CO,0.06239,1.5936365232910898,0.2023892744443431,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,16738,13140
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,273.15,methanol,CO,0.00019,0.004803641975771,-2.318429368825597,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,16897,13258
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,278.15,methanol,CO,0.000204,0.0051275432128025,-2.2900906708908284,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,16898,13259
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,283.15,methanol,CO,0.00022,0.0054965403667753,-2.25991057820966,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,16899,13260
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,288.15,methanol,CO,0.000237,0.0058867496943508,-2.2301244300742438,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,16900,13261
O=C(O)c1cccnc1Cl,273.15,methanol,CO,0.002272,0.0575613105226854,-1.2398693268568433,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17102,13446
O=C(O)c1cccnc1Cl,278.15,methanol,CO,0.002831,0.0713446903289955,-1.1466383427542934,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17103,13447
O=C(O)c1cccnc1Cl,283.15,methanol,CO,0.003471,0.0870033264776689,-1.060464142286235,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17104,13448
O=C(O)c1cccnc1Cl,288.15,methanol,CO,0.004219,0.1052131380343729,-0.9779300261559072,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17105,13449
O=C(O)c1cccnc1Cl,293.15,methanol,CO,0.005051,0.1253253443237918,-0.901961093515488,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17106,13450
O=C(O)c1cccnc1Cl,298.15,methanol,CO,0.005976,0.1475363203309921,-0.8311010523801038,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17107,13451
O=C(O)c1cccnc1Cl,303.15,methanol,CO,0.006965,0.1710953351481244,-0.7667618311780474,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17108,13452
O=C(O)c1cccnc1Cl,308.15,methanol,CO,0.008056,0.1969170849652611,-0.7057166018697878,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17109,13453
O=C(O)c1cccnc1Cl,313.15,methanol,CO,0.009265,0.2253622793144906,-0.6471187735449139,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,17110,13454
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,methanol,CO,4.9e-05,0.001238659299074,-2.907048132590482,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,17139,13478
N=c1nc(N2CCCCC2)cc(N)n1O,278.15,methanol,CO,0.00742,0.1878576744314599,-0.7261710582787753,Minoxidil,,135743713.0,No,10.1021/je1012839,17565,13851
N=c1nc(N2CCCCC2)cc(N)n1O,283.15,methanol,CO,0.00801,0.2016955923054395,-0.6953035924086598,Minoxidil,,135743713.0,No,10.1021/je1012839,17566,13852
N=c1nc(N2CCCCC2)cc(N)n1O,288.15,methanol,CO,0.0087,0.2179407446116964,-0.6616615696351352,Minoxidil,,135743713.0,No,10.1021/je1012839,17567,13853
N=c1nc(N2CCCCC2)cc(N)n1O,293.15,methanol,CO,0.00944,0.2352629646533521,-0.6284464345435611,Minoxidil,,135743713.0,No,10.1021/je1012839,17568,13854
N=c1nc(N2CCCCC2)cc(N)n1O,298.15,methanol,CO,0.0103,0.2553988183022665,-0.5927811164930898,Minoxidil,,135743713.0,No,10.1021/je1012839,17569,13855
N=c1nc(N2CCCCC2)cc(N)n1O,303.15,methanol,CO,0.0113,0.2788017613198041,-0.5547044869260527,Minoxidil,,135743713.0,No,10.1021/je1012839,17570,13856
N=c1nc(N2CCCCC2)cc(N)n1O,308.15,methanol,CO,0.0124,0.3044329803160083,-0.5165083006748363,Minoxidil,,135743713.0,No,10.1021/je1012839,17571,13857
N=c1nc(N2CCCCC2)cc(N)n1O,313.15,methanol,CO,0.0138,0.3372153975913103,-0.4720926032754424,Minoxidil,,135743713.0,No,10.1021/je1012839,17572,13858
N=c1nc(N2CCCCC2)cc(N)n1O,318.15,methanol,CO,0.015,0.3647132554765525,-0.4380484519982406,Minoxidil,,135743713.0,No,10.1021/je1012839,17573,13859
N=c1nc(N2CCCCC2)cc(N)n1O,323.15,methanol,CO,0.0168,0.4066616390235172,-0.3907667932855063,Minoxidil,,135743713.0,No,10.1021/je1012839,17574,13860
N=c1nc(N2CCCCC2)cc(N)n1O,328.15,methanol,CO,0.0186,0.4481836664169391,-0.348543974918875,Minoxidil,,135743713.0,No,10.1021/je1012839,17575,13861
N=c1nc(N2CCCCC2)cc(N)n1O,333.15,methanol,CO,0.0205,0.4919562679350965,-0.3080735017826613,Minoxidil,,135743713.0,No,10.1021/je1012839,17576,13862
CO/N=C(\C(=O)O)c1csc(N)n1,283.75,methanol,CO,0.0002929,0.0073142554507821,-2.135829875973942,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,17601,13887
CO/N=C(\C(=O)O)c1csc(N)n1,288.17,methanol,CO,0.0003343,0.008304792182551,-2.080671230774364,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,17602,13888
CO/N=C(\C(=O)O)c1csc(N)n1,293.36,methanol,CO,0.0003802,0.0093872032975992,-2.027463776565861,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,17603,13889
CO/N=C(\C(=O)O)c1csc(N)n1,298.26,methanol,CO,0.0004301,0.0105575186410826,-1.9764381430821052,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,17604,13890
CO/N=C(\C(=O)O)c1csc(N)n1,303.1,methanol,CO,0.0004885,0.0119218985531315,-1.9236545780276464,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,17605,13891
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.0,methanol,CO,0.00823,0.2036715250150275,-0.691069684761631,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,17718,13994
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.0,methanol,CO,0.01062,0.2618681048409209,-0.5819173947978434,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,17719,13995
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.0,methanol,CO,0.01322,0.3248599667341974,-0.4883038044988449,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,17720,13996
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.0,methanol,CO,0.01762,0.4322741201417545,-0.3642407645035225,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,17721,13997
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.0,methanol,CO,0.02232,0.5468418837178266,-0.2621382293439434,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,17722,13998
CC1(C)COP(=O)(C(C)(C)O)OC1,279.05,methanol,CO,0.0374,0.9753417250338332,-0.0108431963067792,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17757,14033
CC1(C)COP(=O)(C(C)(C)O)OC1,283.75,methanol,CO,0.0416,1.0836026399944891,0.0348700544394272,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17758,14034
CC1(C)COP(=O)(C(C)(C)O)OC1,288.25,methanol,CO,0.0472,1.2301161573850985,0.0899461229268162,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17759,14035
CC1(C)COP(=O)(C(C)(C)O)OC1,293.75,methanol,CO,0.0527,1.3723957348765858,0.1374793596883898,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17760,14036
CC1(C)COP(=O)(C(C)(C)O)OC1,298.65,methanol,CO,0.0577,1.50171781125953,0.1765883317849091,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17761,14037
CC1(C)COP(=O)(C(C)(C)O)OC1,303.25,methanol,CO,0.0653,1.7038475203023469,0.2314307265490417,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17762,14038
CC1(C)COP(=O)(C(C)(C)O)OC1,308.45,methanol,CO,0.0725,1.8943975713581451,0.2774711282721162,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17763,14039
CC1(C)COP(=O)(C(C)(C)O)OC1,312.95,methanol,CO,0.0792,2.073095539892232,0.3166193172853131,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17764,14040
CC1(C)COP(=O)(C(C)(C)O)OC1,317.75,methanol,CO,0.0862,2.260238354741426,0.3541542403379174,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17765,14041
CC1(C)COP(=O)(C(C)(C)O)OC1,322.65,methanol,CO,0.0968,2.5524615160741986,0.4069592028715386,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,17766,14042
O=C(O)c1cc2ccccc2[nH]1,278.15,methanol,CO,0.06791,1.830907646318684,0.2626664384001493,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17795,14066
O=C(O)c1cc2ccccc2[nH]1,283.35,methanol,CO,0.06954,1.8666630205647203,0.2710659239918046,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17796,14067
O=C(O)c1cc2ccccc2[nH]1,288.95,methanol,CO,0.07232,1.934213713304379,0.2865044580515464,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17797,14068
O=C(O)c1cc2ccccc2[nH]1,293.25,methanol,CO,0.0752,2.007179113125668,0.3025861290252351,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17798,14069
O=C(O)c1cc2ccccc2[nH]1,298.15,methanol,CO,0.08556,2.2961528248318688,0.3610007899856945,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17799,14070
O=C(O)c1cc2ccccc2[nH]1,303.35,methanol,CO,0.09249,2.485309992615003,0.3953805659811014,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17800,14071
O=C(O)c1cc2ccccc2[nH]1,307.85,methanol,CO,0.10247,2.768931160732485,0.4423121587482287,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17801,14072
O=C(O)c1cc2ccccc2[nH]1,312.95,methanol,CO,0.11848,3.2394577623609133,0.5104723217738074,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17802,14073
O=C(O)c1cc2ccccc2[nH]1,317.75,methanol,CO,0.13514,3.7440033743530576,0.5733362314822675,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17803,14074
O=C(O)c1cc2ccccc2[nH]1,323.15,methanol,CO,0.15912,4.503566105448924,0.653556541904021,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17804,14075
O=C(O)c1cc2ccccc2[nH]1,328.25,methanol,CO,0.18873,5.501961430505623,0.7405175416012312,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17805,14076
O=C(O)c1cc2ccccc2[nH]1,333.15,methanol,CO,0.22962,7.00618806298761,0.8454817906496134,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,17806,14077
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,298.15,methanol,CO,0.0141,0.3509711955740918,-0.4547285248918619,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,17820,14085
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,303.15,methanol,CO,0.0193,0.4800679772120494,-0.3186972625455885,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,17821,14086
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,308.15,methanol,CO,0.0286,0.7138698324415849,-0.1463809705851511,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,17822,14087
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,313.15,methanol,CO,0.0422,1.061771164853334,0.026030926773525,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,17823,14088
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,318.15,methanol,CO,0.06,1.5286917304017198,0.1843199162276347,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,17824,14089
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,323.15,methanol,CO,0.088,2.2964322046612065,0.3610536286887809,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,17825,14090
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,288.2,methanol,CO,0.0001626,0.0040385257455927,-2.3937771441474647,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17835,14100
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,293.2,methanol,CO,0.00017874,0.0044130766435583,-2.3552585299320503,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17836,14101
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,298.2,methanol,CO,0.0002019,0.0049551973159928,-2.30493904722498,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17837,14102
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,303.2,methanol,CO,0.00026481,0.0064604902992176,-2.189734521298337,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17838,14103
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,308.2,methanol,CO,0.00030599,0.0074202654817652,-2.129580556283892,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17839,14104
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,313.2,methanol,CO,0.00034182,0.0082389593920843,-2.08412763767358,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17840,14105
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,318.2,methanol,CO,0.0004112,0.0098511958431325,-2.0065110470099605,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17841,14106
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,323.2,methanol,CO,0.00046654,0.0111086959944778,-1.9543369181644887,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17842,14107
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,328.2,methanol,CO,0.00050941,0.0120547409986365,-1.9188421161924856,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,17843,14108
C[N+](C)(C)C[C@H](O)CC(=O)[O-],278.15,methanol,CO,0.096244,2.676165868310543,0.4275130274289564,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17853,14118
C[N+](C)(C)C[C@H](O)CC(=O)[O-],283.15,methanol,CO,0.098234,2.7210665113969394,0.4347391574282858,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17854,14119
C[N+](C)(C)C[C@H](O)CC(=O)[O-],288.15,methanol,CO,0.103688,2.872721803656897,0.4582935706537607,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17855,14120
C[N+](C)(C)C[C@H](O)CC(=O)[O-],293.15,methanol,CO,0.110635,3.0709649785850184,0.4872748637586012,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17856,14121
C[N+](C)(C)C[C@H](O)CC(=O)[O-],298.15,methanol,CO,0.118964,3.313653801171451,0.520307132902044,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17857,14122
C[N+](C)(C)C[C@H](O)CC(=O)[O-],303.15,methanol,CO,0.127123,3.5526521527077213,0.5505526869278212,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17858,14123
C[N+](C)(C)C[C@H](O)CC(=O)[O-],308.15,methanol,CO,0.135565,3.8024746827949136,0.5800663311644655,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17859,14124
C[N+](C)(C)C[C@H](O)CC(=O)[O-],313.15,methanol,CO,0.144165,4.059411722596661,0.6084631015226871,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17860,14125
C[N+](C)(C)C[C@H](O)CC(=O)[O-],318.15,methanol,CO,0.154137,4.364187419909098,0.6399033930814126,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17861,14126
C[N+](C)(C)C[C@H](O)CC(=O)[O-],323.15,methanol,CO,0.165167,4.708574730296048,0.6728894675448615,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17862,14127
C[N+](C)(C)C[C@H](O)CC(=O)[O-],328.15,methanol,CO,0.177535,5.104529210288907,0.7079556933764862,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17863,14128
C[N+](C)(C)C[C@H](O)CC(=O)[O-],333.15,methanol,CO,0.189346,5.490320311839504,0.7395976824476136,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,17864,14129
c1ccc2c(c1)sc1ccccc12,288.15,methanol,CO,0.001923,0.0478453262677996,-1.3201604795222432,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,17909,14172
O=C(O)c1ccc(O)c(O)c1,293.15,methanol,CO,0.03374,0.8620122439245708,-0.0644865654616985,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,17934,14184
O=C(O)c1ccc(O)c(O)c1,298.15,methanol,CO,0.04508,1.1585162959980375,0.0639021470705341,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,17935,14185
O=C(O)c1ccc(O)c(O)c1,303.15,methanol,CO,0.06538,1.706441677838335,0.2320914497047124,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,17936,14186
O=C(O)c1ccc(O)c(O)c1,308.15,methanol,CO,0.09298,2.485557267672473,0.3954237738108167,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,17937,14187
O=C(O)c1ccc(O)c(O)c1,313.15,methanol,CO,0.12611,3.4776515470254385,0.5412860645024248,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,17938,14188
O=C(O)c1ccc(O)c(O)c1,318.15,methanol,CO,0.16721,4.808651072219953,0.6820232647204507,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,17939,14189
CC1(C)COC(=O)[C@@H]1O,288.15,methanol,CO,0.2629,8.857036997914598,0.9472884588311904,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,17984,14234
CC1(C)COC(=O)[C@@H]1O,293.15,methanol,CO,0.3022,10.691185199047917,1.0290258527181142,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,17985,14235
CC1(C)COC(=O)[C@@H]1O,298.15,methanol,CO,0.3553,13.524548210325042,1.1311227663449666,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,17986,14236
CC1(C)COC(=O)[C@@H]1O,303.15,methanol,CO,0.4216,17.780907458683853,1.2499539216646849,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,17987,14237
CC1(C)COC(=O)[C@@H]1O,308.15,methanol,CO,0.4708,21.5708726117832,1.333867714078757,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,17988,14238
CC1(C)COC(=O)[C@@H]1O,313.15,methanol,CO,0.4958,23.697197581882627,1.3746969896098156,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,17989,14239
CC1(C)COC(=O)[C@@H]1O,318.15,methanol,CO,0.5434,28.502322277787886,1.4548802463713453,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,17990,14240
Nc1ccc(Cc2ccc(N)cc2)cc1,293.15,methanol,CO,0.1272,3.597781063133739,0.5560347315593093,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,18049,14288
Nc1ccc(Cc2ccc(N)cc2)cc1,298.15,methanol,CO,0.1572,4.57734075118007,0.6606132438340708,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,18050,14289
Nc1ccc(Cc2ccc(N)cc2)cc1,303.15,methanol,CO,0.187,5.610901758477668,0.7490326646890999,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,18051,14290
Nc1ccc(Cc2ccc(N)cc2)cc1,308.15,methanol,CO,0.2191,6.80296207942404,0.8326980501546304,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,18052,14291
Nc1ccc(Cc2ccc(N)cc2)cc1,313.15,methanol,CO,0.2585,8.401226635152623,0.9243427005840004,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,18053,14292
Nc1ccc(Cc2ccc(N)cc2)cc1,318.15,methanol,CO,0.3004,10.283634840478276,1.0121466469691818,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,18054,14293
Nc1ccc(Cc2ccc(N)cc2)cc1,323.15,methanol,CO,0.3472,12.6580079944093,1.102365365625678,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,18055,14294
Nc1ccc(Cc2ccc(N)cc2)cc1,328.15,methanol,CO,0.4025,15.93004892375828,1.2022171095918175,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,18056,14295
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,278.15,methanol,CO,0.022,0.5652940087198594,-0.2477256173944596,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18168,14379
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,283.15,methanol,CO,0.0224,0.5723451554123266,-0.2423419888936691,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18169,14380
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,288.15,methanol,CO,0.0229,0.5819970093366672,-0.2350792470200767,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18170,14381
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,293.15,methanol,CO,0.0235,0.5940978387525359,-0.2261420275249372,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18171,14382
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,297.15,methanol,CO,0.0242,0.6093307872626033,-0.2151468780047471,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18172,14383
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.15,methanol,CO,0.0249,0.6229193107746216,-0.2055682055958148,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18173,14384
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.15,methanol,CO,0.0257,0.6395750540466034,-0.1941084837956988,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18174,14385
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.15,methanol,CO,0.0267,0.6610858271122666,-0.179742153492363,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18175,14386
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.15,methanol,CO,0.0278,0.6848346070571513,-0.1644143013767572,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18176,14387
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,323.15,methanol,CO,0.029,0.7107953252139266,-0.1482554371420202,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,18177,14388
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,288.45,isopropanol,CC(C)O,1.55e-05,0.0002036788311958,-3.691054105867692,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,18547,14704
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,298.05,isopropanol,CC(C)O,2.77e-05,0.0003601362532027,-3.4435331580694184,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,18548,14705
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,309.55,isopropanol,CC(C)O,4.1e-05,0.0005262130400359,-3.2788383939061405,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,18549,14706
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,316.55,isopropanol,CC(C)O,5.62e-05,0.000715594331823,-3.14533310810988,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,18550,14707
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,321.55,isopropanol,CC(C)O,7.41e-05,0.0009381507963208,-3.027727348458491,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,18551,14708
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,329.55,isopropanol,CC(C)O,0.000106,0.00132975038416,-2.876229875541263,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,18552,14709
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,338.35,isopropanol,CC(C)O,0.000157,0.0019495687657318,-2.710061441650039,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,18553,14710
C=C(CC(=O)O)C(=O)O,283.15,isopropanol,CC(C)O,0.0787,1.1290614917607107,0.0527175954281724,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18657,14795
C=C(CC(=O)O)C(=O)O,288.15,isopropanol,CC(C)O,0.082,1.1741473588019888,0.0697226055133729,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18658,14796
C=C(CC(=O)O)C(=O)O,293.15,isopropanol,CC(C)O,0.0843,1.2034278053443646,0.0804200416978661,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18659,14797
C=C(CC(=O)O)C(=O)O,298.15,isopropanol,CC(C)O,0.0873,1.2431733637268352,0.0945316963487461,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18660,14798
C=C(CC(=O)O)C(=O)O,303.15,isopropanol,CC(C)O,0.0906,1.288036604961129,0.1099282054979639,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18661,14799
C=C(CC(=O)O)C(=O)O,308.15,isopropanol,CC(C)O,0.0946,1.3435198697179132,0.1282440937279037,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18662,14800
C=C(CC(=O)O)C(=O)O,313.15,isopropanol,CC(C)O,0.0986,1.3981695185196474,0.1455598298463316,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18663,14801
C=C(CC(=O)O)C(=O)O,318.15,isopropanol,CC(C)O,0.1032,1.4625036556418305,0.165096960308468,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18664,14802
C=C(CC(=O)O)C(=O)O,323.15,isopropanol,CC(C)O,0.1083,1.5345375625980595,0.1859775236113754,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18665,14803
C=C(CC(=O)O)C(=O)O,328.15,isopropanol,CC(C)O,0.1137,1.6117634908194909,0.2073013140399236,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,18666,14804
CP(=O)(O)O,288.38,isopropanol,CC(C)O,0.4588,11.140551302566903,1.0469066829147655,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,18834,14935
CP(=O)(O)O,293.25,isopropanol,CC(C)O,0.4698,11.581657539756698,1.0637707190507475,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,18835,14936
CP(=O)(O)O,298.25,isopropanol,CC(C)O,0.4948,12.730467592052152,1.1048443556503986,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,18836,14937
CP(=O)(O)O,303.17,isopropanol,CC(C)O,0.5162,13.79228429378255,1.139636200478064,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,18837,14938
CP(=O)(O)O,308.4,isopropanol,CC(C)O,0.5384,14.988700516776971,1.1757639822240888,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,18838,14939
CP(=O)(O)O,313.32,isopropanol,CC(C)O,0.5614,16.357127281550788,1.2137070331177342,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,18839,14940
CP(=O)(O)O,318.44,isopropanol,CC(C)O,0.5899,18.27500681463571,1.2618575475756235,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,18840,14941
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,283.15,isopropanol,CC(C)O,0.0004965,0.0065656672355653,-2.1827211321793163,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,18866,14957
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,288.13,isopropanol,CC(C)O,0.0006561,0.0086301054537195,-2.0639838974842477,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,18867,14958
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,293.15,isopropanol,CC(C)O,0.0008654,0.0113224020758858,-1.9460614267135687,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,18868,14959
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,298.15,isopropanol,CC(C)O,0.00114,0.0148335716134924,-1.8287542673616248,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,18869,14960
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,303.15,isopropanol,CC(C)O,0.001498,0.0193962526267259,-1.7122821680459668,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,18870,14961
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,308.15,isopropanol,CC(C)O,0.001965,0.0253168827584862,-1.5965897695919182,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,18871,14962
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,313.15,isopropanol,CC(C)O,0.002572,0.0329602029550995,-1.4820101227635007,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,18872,14963
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,318.15,isopropanol,CC(C)O,0.003361,0.0428591444355507,-1.3679565026975469,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,18873,14964
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,277.98,isopropanol,CC(C)O,0.0011,0.0146377615716224,-1.834525331161441,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18874,14965
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.49,isopropanol,CC(C)O,0.0016,0.0211737154097114,-1.6742029284540123,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18875,14966
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.07,isopropanol,CC(C)O,0.0024,0.0316260256994983,-1.499955380490953,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18876,14967
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,293.16,isopropanol,CC(C)O,0.0037,0.0485458880588204,-1.3138475498752828,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18877,14968
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,297.34,isopropanol,CC(C)O,0.0053,0.0693271102242766,-1.15909690220721,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18878,14969
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.29,isopropanol,CC(C)O,0.0079,0.1030350202880755,-0.9870151390532697,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18879,14970
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.07,isopropanol,CC(C)O,0.0115,0.1497263277718726,-0.824701826906698,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18880,14971
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.14,isopropanol,CC(C)O,0.017,0.2212996101567478,-0.6550193511288755,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18881,14972
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,316.88,isopropanol,CC(C)O,0.0241,0.3143072451547617,-0.5026456078641647,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18882,14973
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,321.47,isopropanol,CC(C)O,0.034,0.445619212004065,-0.3510360936703044,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,18883,14974
C/C=C/C=C/C(=O)O,285.15,isopropanol,CC(C)O,0.03833,0.5256555648558021,-0.2792987335647196,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19030,15050
C/C=C/C=C/C(=O)O,289.15,isopropanol,CC(C)O,0.04441,0.6102116931199483,-0.2145194744897218,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19031,15051
C/C=C/C=C/C(=O)O,293.15,isopropanol,CC(C)O,0.053,0.7315964203841968,-0.1357284281425779,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19032,15052
C/C=C/C=C/C(=O)O,298.15,isopropanol,CC(C)O,0.06131,0.8488962752580065,-0.0711453719881719,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19033,15053
C/C=C/C=C/C(=O)O,303.15,isopropanol,CC(C)O,0.06836,0.9486562777779378,-0.0228911149746501,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19034,15054
C/C=C/C=C/C(=O)O,308.15,isopropanol,CC(C)O,0.07533,1.0475497253212276,0.0201746473138112,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19035,15055
C/C=C/C=C/C(=O)O,312.65,isopropanol,CC(C)O,0.08597,1.2028743887019144,0.0802202780947395,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19036,15056
C/C=C/C=C/C(=O)O,318.15,isopropanol,CC(C)O,0.09646,1.3567903201809275,0.1325127365141974,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19037,15057
C/C=C/C=C/C(=O)O,323.15,isopropanol,CC(C)O,0.1034,1.4571009382979647,0.1634896378560691,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,19038,15058
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,isopropanol,CC(C)O,0.00016,0.0021149959967869,-2.67469045031021,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,19050,15070
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,isopropanol,CC(C)O,0.0002018,0.0026383376052429,-2.5786696323253557,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,19051,15071
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,isopropanol,CC(C)O,0.000283,0.0036591379671471,-2.436621215208374,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,19052,15072
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,isopropanol,CC(C)O,0.000427,0.005459788656921,-2.262824168084531,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,19053,15073
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,isopropanol,CC(C)O,0.000503,0.0063589576761626,-2.196614065576251,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,19054,15074
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,273.15,isopropanol,CC(C)O,0.002131,0.0285364320546981,-1.544600328201844,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19137,15152
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,278.15,isopropanol,CC(C)O,0.002619,0.0348977746515986,-1.4572022660879458,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19138,15153
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,283.15,isopropanol,CC(C)O,0.003318,0.0440011169401578,-1.3565362990867589,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19139,15154
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,288.15,isopropanol,CC(C)O,0.004153,0.0548176919558398,-1.2610792539469098,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19140,15155
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,293.15,isopropanol,CC(C)O,0.00526,0.0691228829899264,-1.1603781565172222,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19141,15156
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,298.15,isopropanol,CC(C)O,0.006461,0.0845201627802428,-1.0730396751964737,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19142,15157
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,303.15,isopropanol,CC(C)O,0.007737,0.1008093366714264,-0.9964992429192728,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19143,15158
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,308.15,isopropanol,CC(C)O,0.009471,0.1229481756983973,-0.9102779109268684,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19144,15159
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,313.15,isopropanol,CC(C)O,0.0113,0.1460879443300348,-0.8353856220326427,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19145,15160
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,318.15,isopropanol,CC(C)O,0.01356,0.1747036093814615,-0.7576981223882249,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,19146,15161
Cc1ccc(S(C)(=O)=O)cc1,278.15,isopropanol,CC(C)O,0.004153,0.0554233328026382,-1.256307362092672,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19303,15307
Cc1ccc(S(C)(=O)=O)cc1,283.15,isopropanol,CC(C)O,0.005789,0.0769606841784354,-1.1137310800866884,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19304,15308
Cc1ccc(S(C)(=O)=O)cc1,288.15,isopropanol,CC(C)O,0.008002,0.1060325448334224,-0.9745608151857056,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19305,15309
Cc1ccc(S(C)(=O)=O)cc1,293.15,isopropanol,CC(C)O,0.0110099999999999,0.1455261700996502,-0.8370589000947676,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19306,15310
Cc1ccc(S(C)(=O)=O)cc1,298.15,isopropanol,CC(C)O,0.01495,0.1972551816861223,-0.7049715795095074,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19307,15311
Cc1ccc(S(C)(=O)=O)cc1,303.15,isopropanol,CC(C)O,0.02028,0.2676214593076451,-0.5724790654735871,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19308,15312
Cc1ccc(S(C)(=O)=O)cc1,308.15,isopropanol,CC(C)O,0.02746,0.3630667751745136,-0.4400134922564211,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19309,15313
Cc1ccc(S(C)(=O)=O)cc1,313.15,isopropanol,CC(C)O,0.03667,0.4865598773394166,-0.3128637066845312,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19310,15314
Cc1ccc(S(C)(=O)=O)cc1,318.15,isopropanol,CC(C)O,0.04912,0.6565162918242282,-0.1827544921768307,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,19311,15315
COc1cc(Cl)nc(N)n1,273.15,isopropanol,CC(C)O,0.001129,0.015103384906172,-1.8209257095724107,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19406,15410
COc1cc(Cl)nc(N)n1,278.15,isopropanol,CC(C)O,0.001493,0.0198715626408925,-1.7017679799142034,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19407,15411
COc1cc(Cl)nc(N)n1,283.15,isopropanol,CC(C)O,0.001903,0.0252005472709286,-1.5985900277040268,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19408,15412
COc1cc(Cl)nc(N)n1,288.15,isopropanol,CC(C)O,0.002414,0.0318081458735028,-1.4974616455853438,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19409,15413
COc1cc(Cl)nc(N)n1,293.15,isopropanol,CC(C)O,0.003024,0.0396499609868164,-1.4017572356658896,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19410,15414
COc1cc(Cl)nc(N)n1,298.15,isopropanol,CC(C)O,0.003767,0.0491450973666577,-1.308519800167672,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19411,15415
COc1cc(Cl)nc(N)n1,303.15,isopropanol,CC(C)O,0.004603,0.0597860147699513,-1.2234003949174117,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19412,15416
COc1cc(Cl)nc(N)n1,308.15,isopropanol,CC(C)O,0.005738,0.0742084140432519,-1.1295468499044672,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19413,15417
COc1cc(Cl)nc(N)n1,313.15,isopropanol,CC(C)O,0.007007,0.0901958174885094,-1.0448136008591196,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19414,15418
COc1cc(Cl)nc(N)n1,318.15,isopropanol,CC(C)O,0.008568,0.109832125460601,-0.9592706118929444,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19415,15419
COc1cc(Cl)nc(N)n1,323.15,isopropanol,CC(C)O,0.01049,0.1339439599191041,-0.8730768657283909,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,19416,15420
O=Cc1cccc([N+](=O)[O-])c1,273.15,isopropanol,CC(C)O,0.006293,0.0846231399126228,-1.072510864357754,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19439,15443
O=Cc1cccc([N+](=O)[O-])c1,275.65,isopropanol,CC(C)O,0.007349,0.0986597054104085,-1.0058601856387772,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19440,15444
O=Cc1cccc([N+](=O)[O-])c1,278.15,isopropanol,CC(C)O,0.008602,0.1153120587435619,-0.938125274041412,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19441,15445
O=Cc1cccc([N+](=O)[O-])c1,280.65,isopropanol,CC(C)O,0.009969,0.1334559872047796,-0.8746619377875217,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19442,15446
O=Cc1cccc([N+](=O)[O-])c1,283.15,isopropanol,CC(C)O,0.01147,0.1533619063203786,-0.8142825017257446,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19443,15447
O=Cc1cccc([N+](=O)[O-])c1,285.65,isopropanol,CC(C)O,0.01329,0.177535326456363,-0.7507152169268716,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19444,15448
O=Cc1cccc([N+](=O)[O-])c1,288.15,isopropanol,CC(C)O,0.01531,0.2043746835523976,-0.6895729024436089,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19445,15449
O=Cc1cccc([N+](=O)[O-])c1,290.65,isopropanol,CC(C)O,0.0176,0.2348413334250841,-0.6292254623707153,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19446,15450
O=Cc1cccc([N+](=O)[O-])c1,293.15,isopropanol,CC(C)O,0.02027,0.2704537598018384,-0.5679069766924602,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19447,15451
O=Cc1cccc([N+](=O)[O-])c1,295.65,isopropanol,CC(C)O,0.02323,0.3100235508138679,-0.508605313907615,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19448,15452
O=Cc1cccc([N+](=O)[O-])c1,298.15,isopropanol,CC(C)O,0.02674,0.35709028210953,-0.4472219685796457,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19449,15453
O=Cc1cccc([N+](=O)[O-])c1,300.65,isopropanol,CC(C)O,0.03051,0.407953583274107,-0.3893892478775042,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19450,15454
O=Cc1cccc([N+](=O)[O-])c1,303.15,isopropanol,CC(C)O,0.03495,0.4682225466006027,-0.3295476772936728,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,19451,15455
c1ccc(-c2nnn[nH]2)cc1,283.15,isopropanol,CC(C)O,0.01409,0.1888937792291393,-0.7237823443065606,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19607,15604
c1ccc(-c2nnn[nH]2)cc1,285.65,isopropanol,CC(C)O,0.01473,0.197059247148807,-0.7054031807350835,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19608,15605
c1ccc(-c2nnn[nH]2)cc1,288.15,isopropanol,CC(C)O,0.0155,0.2069509441265653,-0.684132587972947,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19609,15606
c1ccc(-c2nnn[nH]2)cc1,290.65,isopropanol,CC(C)O,0.01628,0.2169367467470849,-0.6636668769494909,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19610,15607
c1ccc(-c2nnn[nH]2)cc1,293.15,isopropanol,CC(C)O,0.01711,0.227557301098716,-0.6429092257431025,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19611,15608
c1ccc(-c2nnn[nH]2)cc1,295.65,isopropanol,CC(C)O,0.01794,0.2381344376613477,-0.6231777948311203,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19612,15609
c1ccc(-c2nnn[nH]2)cc1,298.15,isopropanol,CC(C)O,0.01886,0.2498366855985895,-0.6023437902083383,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19613,15610
c1ccc(-c2nnn[nH]2)cc1,300.65,isopropanol,CC(C)O,0.01983,0.2622606821845552,-0.5812668134515622,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19614,15611
c1ccc(-c2nnn[nH]2)cc1,303.15,isopropanol,CC(C)O,0.02077,0.2742248098662394,-0.561893255963072,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19615,15612
c1ccc(-c2nnn[nH]2)cc1,305.65,isopropanol,CC(C)O,0.02167,0.2855261445207754,-0.5443541189374019,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19616,15613
c1ccc(-c2nnn[nH]2)cc1,308.15,isopropanol,CC(C)O,0.02272,0.2989391280870493,-0.5244172365159826,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19617,15614
c1ccc(-c2nnn[nH]2)cc1,310.65,isopropanol,CC(C)O,0.02372,0.3114291889844584,-0.5066406852142683,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19618,15615
c1ccc(-c2nnn[nH]2)cc1,313.15,isopropanol,CC(C)O,0.02475,0.324384215196726,-0.4889402870741622,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19619,15616
c1ccc(-c2nnn[nH]2)cc1,315.65,isopropanol,CC(C)O,0.02571,0.33632999308753,-0.4732344016369366,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19620,15617
c1ccc(-c2nnn[nH]2)cc1,318.15,isopropanol,CC(C)O,0.02685,0.3506528440217922,-0.4551226343412379,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,19621,15618
S=c1[nH]c2ccccc2s1,273.15,isopropanol,CC(C)O,0.009495,0.1280937824286418,-0.8924719500559756,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19622,15619
S=c1[nH]c2ccccc2s1,275.65,isopropanol,CC(C)O,0.01028,0.1384168366083474,-0.8588110803895677,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19623,15620
S=c1[nH]c2ccccc2s1,278.15,isopropanol,CC(C)O,0.01106,0.1486306954382575,-0.8278914901527966,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19624,15621
S=c1[nH]c2ccccc2s1,280.65,isopropanol,CC(C)O,0.01218,0.1634198219969059,-0.786695266887039,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19625,15622
S=c1[nH]c2ccccc2s1,283.15,isopropanol,CC(C)O,0.01343,0.1799252197441536,-0.7449079582327156,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19626,15623
S=c1[nH]c2ccccc2s1,285.65,isopropanol,CC(C)O,0.0148,0.1980097812655761,-0.7033133559771348,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19627,15624
S=c1[nH]c2ccccc2s1,288.15,isopropanol,CC(C)O,0.01607,0.2146856956580074,-0.6681968913054853,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19628,15625
S=c1[nH]c2ccccc2s1,290.65,isopropanol,CC(C)O,0.01751,0.2336190378472284,-0.6314917690292253,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19629,15626
S=c1[nH]c2ccccc2s1,293.15,isopropanol,CC(C)O,0.01915,0.255218330337057,-0.5930881368538975,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19630,15627
S=c1[nH]c2ccccc2s1,295.65,isopropanol,CC(C)O,0.02076,0.2763605145974145,-0.5585240073088509,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19631,15628
S=c1[nH]c2ccccc2s1,298.15,isopropanol,CC(C)O,0.02236,0.2972612776093035,-0.5268616599705624,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19632,15629
S=c1[nH]c2ccccc2s1,300.65,isopropanol,CC(C)O,0.02421,0.321625374298865,-0.4926496953611941,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19633,15630
S=c1[nH]c2ccccc2s1,303.15,isopropanol,CC(C)O,0.02609,0.3463460282105901,-0.4604897883537324,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19634,15631
S=c1[nH]c2ccccc2s1,305.65,isopropanol,CC(C)O,0.02821,0.3741993263396396,-0.4268969986832577,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19635,15632
S=c1[nH]c2ccccc2s1,308.15,isopropanol,CC(C)O,0.03048,0.4042514977933153,-0.3933483623129234,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19636,15633
S=c1[nH]c2ccccc2s1,310.65,isopropanol,CC(C)O,0.03283,0.4350980013406735,-0.3614129116709933,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19637,15634
S=c1[nH]c2ccccc2s1,313.15,isopropanol,CC(C)O,0.03518,0.4660687734930179,-0.3315499937290107,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19638,15635
S=c1[nH]c2ccccc2s1,315.65,isopropanol,CC(C)O,0.03778,0.5004253951109612,-0.3006606592569759,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19639,15636
S=c1[nH]c2ccccc2s1,318.15,isopropanol,CC(C)O,0.04075,0.5398942072998774,-0.2676913321901663,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,19640,15637
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,323.15,isopropanol,CC(C)O,0.0001952,0.0024667914218388,-2.607867570483494,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,19691,15673
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,328.15,isopropanol,CC(C)O,0.000231,0.0029029122774148,-2.537166087837046,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,19692,15674
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,333.15,isopropanol,CC(C)O,0.0002709,0.0033847840087996,-2.470469039469027,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,19693,15675
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,288.15,isopropanol,CC(C)O,0.000714,0.0093920380446941,-2.0272401568793312,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19746,15721
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,293.15,isopropanol,CC(C)O,0.0008270999999999,0.0108208918301399,-1.9657369443175008,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19747,15722
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,298.15,isopropanol,CC(C)O,0.0009591,0.0124774582644066,-1.9038738741220835,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19748,15723
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,303.15,isopropanol,CC(C)O,0.001109,0.0143538500068958,-1.8430315963172883,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19749,15724
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,308.15,isopropanol,CC(C)O,0.001268,0.0163253964226852,-1.7871362641359267,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19750,15725
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,313.15,isopropanol,CC(C)O,0.001451,0.0185737031389415,-1.7311015000041958,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19751,15726
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,318.15,isopropanol,CC(C)O,0.001649,0.0209918280831132,-1.677949739033712,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19752,15727
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,323.15,isopropanol,CC(C)O,0.001861,0.0235571735661407,-1.6278768182255443,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19753,15728
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,328.15,isopropanol,CC(C)O,0.00213,0.0268180524559119,-1.571572764081792,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,19754,15729
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,isopropanol,CC(C)O,0.01174,0.157877487212934,-0.8016797944771898,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19950,15859
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,isopropanol,CC(C)O,0.01316,0.1762597212228597,-0.7538469211052499,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19951,15860
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,isopropanol,CC(C)O,0.01466,0.1955686740428598,-0.7087007087501539,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19952,15861
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,isopropanol,CC(C)O,0.01629,0.2164709780166355,-0.6646003207059882,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19953,15862
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,isopropanol,CC(C)O,0.01829,0.2421452720633116,-0.6159240062245454,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19954,15863
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,isopropanol,CC(C)O,0.02042,0.2695074567956333,-0.569429214149247,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19955,15864
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,isopropanol,CC(C)O,0.02251,0.296112417092893,-0.5285433806490132,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19956,15865
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,isopropanol,CC(C)O,0.02486,0.325862677389946,-0.4869653785094142,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19957,15866
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,isopropanol,CC(C)O,0.02783,0.3638177249730552,-0.4391161462003271,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,19958,15867
O=C1CCc2cc(O)ccc2N1,278.15,isopropanol,CC(C)O,0.001857,0.0247253509424361,-1.6068575354726695,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20132,15953
O=C1CCc2cc(O)ccc2N1,283.15,isopropanol,CC(C)O,0.00226,0.0299388414045942,-1.5237650103165272,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20133,15954
O=C1CCc2cc(O)ccc2N1,288.15,isopropanol,CC(C)O,0.002604,0.0343182230074688,-1.4644752079454346,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20134,15955
O=C1CCc2cc(O)ccc2N1,293.15,isopropanol,CC(C)O,0.002996,0.0392817284938711,-1.4058094104259682,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20135,15956
O=C1CCc2cc(O)ccc2N1,298.15,isopropanol,CC(C)O,0.003455,0.0450605657776585,-1.3462033596034777,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20136,15957
O=C1CCc2cc(O)ccc2N1,303.15,isopropanol,CC(C)O,0.00395,0.0512708967505423,-1.2901290864916015,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20137,15958
O=C1CCc2cc(O)ccc2N1,308.15,isopropanol,CC(C)O,0.004708,0.0608246177583402,-1.2159206116361936,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20138,15959
O=C1CCc2cc(O)ccc2N1,313.15,isopropanol,CC(C)O,0.005501,0.0707029871522928,-1.150562237174078,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20139,15960
O=C1CCc2cc(O)ccc2N1,318.15,isopropanol,CC(C)O,0.006312,0.080729043633609,-1.092970192408277,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20140,15961
O=C1CCc2cc(O)ccc2N1,323.15,isopropanol,CC(C)O,0.007207,0.0917199162108922,-1.0375363506839623,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,20141,15962
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,318.15,isopropanol,CC(C)O,0.00139,0.0176901596411612,-1.752268247872494,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,20299,16067
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,323.15,isopropanol,CC(C)O,0.001794,0.0227075404425699,-1.643829903651996,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,20300,16068
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,283.15,isopropanol,CC(C)O,0.0013594,0.0179921051843952,-1.744918018617949,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20319,16087
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,288.15,isopropanol,CC(C)O,0.0016895,0.022245593219438,-1.6527560085046824,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20320,16088
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,293.15,isopropanol,CC(C)O,0.0020855,0.0273188581006736,-1.563537457660369,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20321,16089
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,298.15,isopropanol,CC(C)O,0.0025575999999999,0.0333265456643519,-1.477209699140448,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20322,16090
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,303.15,isopropanol,CC(C)O,0.0031171,0.0404260721189422,-1.39333845356958,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20323,16091
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,308.15,isopropanol,CC(C)O,0.0039582,0.0510991431163021,-1.29158638250681,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20324,16092
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,313.15,isopropanol,CC(C)O,0.0046356999999999,0.0595297051147833,-1.2252662687558158,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20325,16093
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,318.15,isopropanol,CC(C)O,0.005639,0.0720727137380257,-1.1422291252381631,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20326,16094
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,323.15,isopropanol,CC(C)O,0.0066685999999999,0.08482196665019,-1.0714916623711948,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,20327,16095
Cc1ncc([N+](=O)[O-])n1CCO,293.15,isopropanol,CC(C)O,0.003962,0.051997713272654,-1.2840157551133728,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,20501,16238
Cc1ncc([N+](=O)[O-])n1CCO,297.55,isopropanol,CC(C)O,0.004621,0.0603900004552368,-1.2190349671178489,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,20502,16239
Cc1ncc([N+](=O)[O-])n1CCO,302.55,isopropanol,CC(C)O,0.005586,0.072664145206043,-1.138679830960484,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,20503,16240
Cc1ncc([N+](=O)[O-])n1CCO,307.55,isopropanol,CC(C)O,0.006145,0.0795317561039686,-1.09945942798553,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,20504,16241
Cc1ncc([N+](=O)[O-])n1CCO,312.35,isopropanol,CC(C)O,0.007942,0.1024175886359113,-0.989625453598731,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,20505,16242
Cc1ncc([N+](=O)[O-])n1CCO,317.85,isopropanol,CC(C)O,0.010177,0.1307145557666957,-0.8836760487073142,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,20506,16243
Cc1ncc([N+](=O)[O-])n1CCO,322.35,isopropanol,CC(C)O,0.012494,0.1600240556188348,-0.7958147271113256,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,20507,16244
O=C1CCC(=O)O1,278.15,isopropanol,CC(C)O,0.0502,0.7024167803600473,-0.153405121915844,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,20520,16256
O=C1CCC(=O)O1,283.15,isopropanol,CC(C)O,0.0562,0.7870462913123354,-0.1039997232060302,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,20521,16257
O=C1CCC(=O)O1,288.15,isopropanol,CC(C)O,0.0632,0.8867917222619591,-0.0521783694510229,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,20522,16258
O=C1CCC(=O)O1,293.15,isopropanol,CC(C)O,0.0705,0.991483301274175,-0.0037145958566122,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,20523,16259
O=C1CCC(=O)O1,298.15,isopropanol,CC(C)O,0.0793,1.119439294290715,0.0490005473394383,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,20524,16260
O=C1CCC(=O)O1,303.15,isopropanol,CC(C)O,0.0889,1.2615099259275622,0.1008906720225262,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,20525,16261
O=C(O)/C=C\C=C/C(=O)O,298.15,isopropanol,CC(C)O,0.0101,0.1326097794325456,-0.8774244472963914,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20575,16305
O=C(O)/C=C\C=C/C(=O)O,303.15,isopropanol,CC(C)O,0.0107,0.1398333384376477,-0.8543892737019596,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20576,16306
O=C(O)/C=C\C=C/C(=O)O,308.15,isopropanol,CC(C)O,0.0124,0.1614485137537197,-0.7919659486123152,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20577,16307
O=C(O)/C=C\C=C/C(=O)O,313.15,isopropanol,CC(C)O,0.0139,0.1801749084640723,-0.7443056899071125,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20578,16308
O=C(O)/C=C\C=C/C(=O)O,318.15,isopropanol,CC(C)O,0.0156,0.201402963190123,-0.6959341440721111,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20579,16309
O=C(O)/C=C\C=C/C(=O)O,323.15,isopropanol,CC(C)O,0.017,0.2185059347566782,-0.6605367628259431,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20580,16310
O=C(O)/C=C\C=C/C(=O)O,328.15,isopropanol,CC(C)O,0.0204,0.2616393066851512,-0.5822970103702664,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20581,16311
O=C(O)/C=C\C=C/C(=O)O,333.15,isopropanol,CC(C)O,0.0243999999999999,0.3124081275548846,-0.5052776761189285,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20582,16312
O=C(O)/C=C\C=C/C(=O)O,338.15,isopropanol,CC(C)O,0.0274,0.3498554156668784,-0.4561113989391011,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20583,16313
O=C(O)/C=C\C=C/C(=O)O,343.15,isopropanol,CC(C)O,0.0297,0.3778991258593591,-0.4226241126738715,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20584,16314
O=C(O)/C=C\C=C/C(=O)O,348.15,isopropanol,CC(C)O,0.0342,0.434612803952742,-0.3618974832522383,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,20585,16315
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,isopropanol,CC(C)O,0.00417,0.0556511541534875,-1.2545258243698263,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,20714,16419
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,293.2,isopropanol,CC(C)O,0.00851,0.1121922293902372,-0.9500372219551512,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,20732,16420
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,298.2,isopropanol,CC(C)O,0.00902,0.1183161190147042,-0.9269560844315629,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,20733,16421
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,303.2,isopropanol,CC(C)O,0.0156,0.2048436095140655,-0.6885775801417335,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,20734,16422
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,308.2,isopropanol,CC(C)O,0.0197999999999999,0.2596410593129422,-0.5856266276535818,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,20735,16423
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,313.2,isopropanol,CC(C)O,0.0233,0.3048998472918636,-0.5158427931495999,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,20736,16424
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,isopropanol,CC(C)O,0.0123,0.1618759481916549,-0.7908176746784723,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,20796,16484
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,isopropanol,CC(C)O,0.0136,0.1782195206862553,-0.749044728682888,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,20797,16485
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,isopropanol,CC(C)O,0.0149,0.1944145791712852,-0.7112711703962243,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,20798,16486
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,isopropanol,CC(C)O,0.0163999999999999,0.2131021353606614,-0.6714121984758225,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,20799,16487
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,isopropanol,CC(C)O,0.0182,0.2355789103493563,-0.6278635913419051,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,20800,16488
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,isopropanol,CC(C)O,0.0025099999999999,0.0327090129405729,-1.4853325613757968,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,20810,16498
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,isopropanol,CC(C)O,0.00278,0.0360348934648384,-1.4432767575701613,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,20811,16499
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,isopropanol,CC(C)O,0.00316,0.0407459554834593,-1.38991549363296,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,20812,16500
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,isopropanol,CC(C)O,0.00366,0.0469500428181248,-1.3283640073240286,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,20813,16501
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,isopropanol,CC(C)O,0.00414,0.0528311544469561,-1.277109899166084,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,20814,16502
NC(=O)Cc1ccccc1,273.75,isopropanol,CC(C)O,0.00619744,0.0832757746791917,-1.0794813185607324,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20912,16576
NC(=O)Cc1ccccc1,279.15,isopropanol,CC(C)O,0.00750725,0.1004157936588079,-0.9981979748460535,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20913,16577
NC(=O)Cc1ccccc1,284.15,isopropanol,CC(C)O,0.00890237,0.1185920811111407,-0.9259443096610844,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20914,16578
NC(=O)Cc1ccccc1,289.15,isopropanol,CC(C)O,0.01093258,0.1451336495701349,-0.8382318837140705,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20915,16579
NC(=O)Cc1ccccc1,293.75,isopropanol,CC(C)O,0.01298608,0.1718742791220326,-0.7647891103469996,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20916,16580
NC(=O)Cc1ccccc1,299.15,isopropanol,CC(C)O,0.01582602,0.2088050061464335,-0.6802590932382202,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20917,16581
NC(=O)Cc1ccccc1,303.25,isopropanol,CC(C)O,0.01844006,0.2428233987727575,-0.6147094664095206,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20918,16582
NC(=O)Cc1ccccc1,308.95,isopropanol,CC(C)O,0.0226904,0.2981705138957919,-0.5255353061731164,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20919,16583
NC(=O)Cc1ccccc1,313.15,isopropanol,CC(C)O,0.0261335899999999,0.3430047666003193,-0.4646998446982431,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20920,16584
NC(=O)Cc1ccccc1,319.15,isopropanol,CC(C)O,0.03172163,0.4158833891240215,-0.3810284255255285,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20921,16585
NC(=O)Cc1ccccc1,324.95,isopropanol,CC(C)O,0.0376826,0.4937960080724969,-0.3064524252973518,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,20922,16586
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,isopropanol,CC(C)O,0.02675,0.36527731357897,-0.4373772998478161,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21093,16713
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,isopropanol,CC(C)O,0.03068,0.4183426237471141,-0.3784678841281725,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21094,16714
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,isopropanol,CC(C)O,0.03634,0.4956927019006982,-0.3047874751791491,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21095,16715
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,isopropanol,CC(C)O,0.04437,0.606939405463967,-0.2168546650799772,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21096,16716
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,isopropanol,CC(C)O,0.05471,0.7522239457684103,-0.1236528456682616,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21097,16717
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,isopropanol,CC(C)O,0.0669,0.9269426945679824,-0.0329471139700527,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21098,16718
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,isopropanol,CC(C)O,0.078,1.087820225166848,0.0365571291221955,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21099,16719
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,isopropanol,CC(C)O,0.09066,1.2743534180180955,0.1052898881325006,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21100,16720
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,isopropanol,CC(C)O,0.1088,1.551552874093851,0.1907665801366997,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21101,16721
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,isopropanol,CC(C)O,0.1274,1.844684306164457,0.2659220529764488,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,21102,16722
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,298.2,isopropanol,CC(C)O,0.00073,0.0094960343848647,-2.0224577214829087,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,21210,16786
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.2,isopropanol,CC(C)O,0.00089,0.0115145276599394,-1.9387538726271711,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,21211,16787
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.2,isopropanol,CC(C)O,0.0016,0.02048226043042,-1.6886221161392647,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,21212,16788
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.2,isopropanol,CC(C)O,0.0017,0.0216409289257505,-1.664724101297956,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,21213,16789
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,isopropanol,CC(C)O,0.001203,0.0160070655827072,-1.795688275703586,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21273,16830
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,isopropanol,CC(C)O,0.0018729999999999,0.0248025256765728,-1.6055040920952373,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21274,16831
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,isopropanol,CC(C)O,0.002791,0.0367896013087919,-1.4342749186198065,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21275,16832
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,isopropanol,CC(C)O,0.00386,0.0506538670778791,-1.295387393611202,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21276,16833
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,isopropanol,CC(C)O,0.005352,0.0699346159431218,-1.1553078057728163,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21277,16834
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,isopropanol,CC(C)O,0.007315,0.0952703649019878,-1.0210421713561852,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21278,16835
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,isopropanol,CC(C)O,0.00979,0.1271302296151313,-0.8957511686117391,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21279,16836
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,isopropanol,CC(C)O,0.01304,0.1688801119958896,-0.7724214916900924,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21280,16837
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,isopropanol,CC(C)O,0.01684,0.2176861251213886,-0.6621692511391978,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,21281,16838
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,isopropanol,CC(C)O,1e-05,0.0001329008226309,-3.8764723308483298,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21376,16914
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,isopropanol,CC(C)O,1.32e-05,0.0001744711397552,-3.7582764018373136,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21377,16915
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,isopropanol,CC(C)O,1.72e-05,0.0002260931221741,-3.6457126488322222,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21378,16916
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,isopropanol,CC(C)O,2.12e-05,0.000277134599295,-3.55730925067073,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21379,16917
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,isopropanol,CC(C)O,2.67e-05,0.0003470310708414,-3.4596316396446336,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21380,16918
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,isopropanol,CC(C)O,3.36e-05,0.0004344190160742,-3.362091172380168,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21381,16919
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,isopropanol,CC(C)O,4.18e-05,0.0005375116519593,-3.269612116850858,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21382,16920
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,isopropanol,CC(C)O,5.2e-05,0.0006647010980034,-3.177373603824876,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21383,16921
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,isopropanol,CC(C)O,6.37e-05,0.0008096176369145,-3.0917200396208067,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21384,16922
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,isopropanol,CC(C)O,7.71e-05,0.0009742169851327,-3.011344302925691,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,21385,16923
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,isopropanol,CC(C)O,0.0029349999999999,0.0391208209878629,-1.4075920397035242,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21401,16934
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,isopropanol,CC(C)O,0.003534,0.0468757246461882,-1.3290520055061803,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21402,16935
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,isopropanol,CC(C)O,0.004373,0.0577343454051117,-1.2385657538743138,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21403,16936
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,isopropanol,CC(C)O,0.005396,0.0709197867033966,-1.1492325792425404,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21404,16937
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,isopropanol,CC(C)O,0.00666,0.087140853290583,-1.0597781917312576,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21405,16938
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,isopropanol,CC(C)O,0.008232,0.1073124791290422,-0.969349771959937,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21406,16939
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,isopropanol,CC(C)O,0.01012,0.1314593287369564,-0.8812085896623757,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21407,16940
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,isopropanol,CC(C)O,0.01232,0.159439130341397,-0.7974050831545486,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21408,16941
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,isopropanol,CC(C)O,0.0148799999999999,0.1919670352036791,-0.7167733424333544,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,21409,16942
COc1cccc(C(=O)O)c1OC,278.15,isopropanol,CC(C)O,0.008317,0.1114595176543338,-0.9528828407030596,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21410,16943
COc1cccc(C(=O)O)c1OC,283.15,isopropanol,CC(C)O,0.01064,0.1421448777778444,-0.847268785589423,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21411,16944
COc1cccc(C(=O)O)c1OC,288.15,isopropanol,CC(C)O,0.01377,0.183530042613442,-0.7362928345546642,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21412,16945
COc1cccc(C(=O)O)c1OC,293.15,isopropanol,CC(C)O,0.01753,0.2332428285029053,-0.6321917005910915,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21413,16946
COc1cccc(C(=O)O)c1OC,298.15,isopropanol,CC(C)O,0.02333,0.3104648188783183,-0.5079876058985721,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21414,16947
COc1cccc(C(=O)O)c1OC,303.15,isopropanol,CC(C)O,0.02914,0.3880501868191314,-0.4111121031451871,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21415,16948
COc1cccc(C(=O)O)c1OC,308.15,isopropanol,CC(C)O,0.03836,0.5129316837219732,-0.2899404737932216,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21416,16949
COc1cccc(C(=O)O)c1OC,313.15,isopropanol,CC(C)O,0.04817,0.6468710661997359,-0.1891822739187444,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21417,16950
COc1cccc(C(=O)O)c1OC,318.15,isopropanol,CC(C)O,0.06322,0.8576888100103041,-0.0666702559856332,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21418,16951
COc1cccc(C(=O)O)c1OC,323.15,isopropanol,CC(C)O,0.0790599999999999,1.0846592072442165,0.035293307159775,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,21419,16952
CC(=O)c1cccc(O)c1,289.15,isopropanol,CC(C)O,0.17638,2.8118607064363563,0.4489938028611531,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21482,16996
CC(=O)c1cccc(O)c1,292.15,isopropanol,CC(C)O,0.18417,2.954249127712649,0.4704471159687562,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21483,16997
CC(=O)c1cccc(O)c1,295.15,isopropanol,CC(C)O,0.2009,3.2791285485453097,0.5157584422349603,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21484,16998
CC(=O)c1cccc(O)c1,298.15,isopropanol,CC(C)O,0.22002,3.666267902994482,0.5642241967258003,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21485,16999
CC(=O)c1cccc(O)c1,301.15,isopropanol,CC(C)O,0.23555,3.9921105918813447,0.6012025638724815,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21486,17000
CC(=O)c1cccc(O)c1,304.15,isopropanol,CC(C)O,0.25574,4.436899833508213,0.6470796242888573,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21487,17001
CC(=O)c1cccc(O)c1,307.15,isopropanol,CC(C)O,0.27547,4.892780533479524,0.6895557358424201,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21488,17002
CC(=O)c1cccc(O)c1,310.15,isopropanol,CC(C)O,0.2995799999999999,5.485538365902293,0.7392192568636722,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21489,17003
CC(=O)c1cccc(O)c1,313.15,isopropanol,CC(C)O,0.32354,6.11344949225431,0.7862863285280485,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21490,17004
CC(=O)c1cccc(O)c1,316.15,isopropanol,CC(C)O,0.34881,6.823158705112486,0.8339854729878073,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21491,17005
CC(=O)c1cccc(O)c1,319.15,isopropanol,CC(C)O,0.37225,7.527734524394255,0.8766642947146787,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21492,17006
CC(=O)c1cccc(O)c1,322.15,isopropanol,CC(C)O,0.40127,8.478692949125127,0.9283289078305896,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21493,17007
CC(=O)c1cccc(O)c1,325.15,isopropanol,CC(C)O,0.43079,9.54153180710364,0.9796181023738236,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,21494,17008
NC(=O)c1nc(F)cnc1O,293.15,isopropanol,CC(C)O,0.00185,0.0242282250218015,-1.6156784014412564,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21605,17110
NC(=O)c1nc(F)cnc1O,298.15,isopropanol,CC(C)O,0.00196,0.0255242874543156,-1.5930463730012163,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21606,17111
NC(=O)c1nc(F)cnc1O,303.15,isopropanol,CC(C)O,0.00209,0.0270775813400664,-1.567390130886984,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21607,17112
NC(=O)c1nc(F)cnc1O,308.15,isopropanol,CC(C)O,0.0023599999999999,0.030418065922051,-1.5168684032377835,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21608,17113
NC(=O)c1nc(F)cnc1O,313.15,isopropanol,CC(C)O,0.00268,0.0343479430624873,-1.464099265689121,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21609,17114
NC(=O)c1nc(F)cnc1O,318.15,isopropanol,CC(C)O,0.0028399999999999,0.0361964812489762,-1.441333646274272,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21610,17115
NC(=O)c1nc(F)cnc1O,323.15,isopropanol,CC(C)O,0.00315,0.0399253354937061,-1.3987514257855194,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21611,17116
NC(=O)c1nc(F)cnc1O,328.15,isopropanol,CC(C)O,0.00318,0.0400803934037445,-1.397068024360448,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21612,17117
NC(=O)c1nc(F)cnc1O,333.15,isopropanol,CC(C)O,0.00326,0.040854509624766,-1.3887599979551897,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,21613,17118
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,isopropanol,CC(C)O,0.0102,0.1377027062065416,-0.8610575246739469,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21772,17232
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,isopropanol,CC(C)O,0.0124,0.166864491790353,-0.7776360699125234,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21773,17233
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,isopropanol,CC(C)O,0.0149,0.1999170725145355,-0.6991501164258832,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21774,17234
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,isopropanol,CC(C)O,0.018,0.2409419670762016,-0.6180875483527449,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21775,17235
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,isopropanol,CC(C)O,0.022,0.2940556357272129,-0.5315704927054888,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21776,17236
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,isopropanol,CC(C)O,0.0266,0.3551696095917103,-0.4495642021031011,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21777,17237
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,isopropanol,CC(C)O,0.0324,0.4329164696551659,-0.3635958917929898,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21778,17238
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,isopropanol,CC(C)O,0.0393,0.526015094907168,-0.2790017928408913,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21779,17239
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,isopropanol,CC(C)O,0.0468,0.627570163860358,-0.2023377119602153,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,21780,17240
O=C(NCCO[N+](=O)[O-])c1cccnc1,278.15,isopropanol,CC(C)O,0.001095,0.0145684470011523,-1.8365867416258492,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21972,17354
O=C(NCCO[N+](=O)[O-])c1cccnc1,283.15,isopropanol,CC(C)O,0.001193,0.0157871160162492,-1.8016971994802933,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21973,17355
O=C(NCCO[N+](=O)[O-])c1cccnc1,288.15,isopropanol,CC(C)O,0.001292,0.0170049523471062,-1.7694245807508295,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21974,17356
O=C(NCCO[N+](=O)[O-])c1cccnc1,293.15,isopropanol,CC(C)O,0.001391,0.0182086326958995,-1.739722664579619,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21975,17357
O=C(NCCO[N+](=O)[O-])c1cccnc1,298.15,isopropanol,CC(C)O,0.001489,0.0193814982948374,-1.712612652670797,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21976,17358
O=C(NCCO[N+](=O)[O-])c1cccnc1,303.15,isopropanol,CC(C)O,0.001588,0.0205634350419108,-1.6869043364112617,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21977,17359
O=C(NCCO[N+](=O)[O-])c1cccnc1,308.15,isopropanol,CC(C)O,0.001687,0.0217291032498448,-1.6629581964443252,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21978,17360
O=C(NCCO[N+](=O)[O-])c1cccnc1,313.15,isopropanol,CC(C)O,0.001785,0.0228567562788075,-1.640985402557103,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21979,17361
O=C(NCCO[N+](=O)[O-])c1cccnc1,318.15,isopropanol,CC(C)O,0.001884,0.0239890330948153,-1.6199872564110285,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21980,17362
O=C(NCCO[N+](=O)[O-])c1cccnc1,323.15,isopropanol,CC(C)O,0.002005,0.0253836368036123,-1.5954461548737433,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,21981,17363
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,isopropanol,CC(C)O,0.01893,0.2550319270623729,-0.5934054474913008,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22079,17448
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,isopropanol,CC(C)O,0.02027,0.2719560823745762,-0.5655012236214679,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22080,17449
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,isopropanol,CC(C)O,0.02264,0.3028081381486439,-0.5188324570928544,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22081,17450
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,isopropanol,CC(C)O,0.02607,0.3479034942549715,-0.458541209286238,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22082,17451
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,isopropanol,CC(C)O,0.02942,0.3918919009305599,-0.4068337118153709,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22083,17452
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,isopropanol,CC(C)O,0.03361,0.447207967770681,-0.3494904673577387,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22084,17453
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,isopropanol,CC(C)O,0.03902,0.5190072021625687,-0.2848266154891936,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22085,17454
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,isopropanol,CC(C)O,0.04467,0.5942584954532986,-0.2260246009298348,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22086,17455
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,isopropanol,CC(C)O,0.05321,0.7100802448272583,-0.1486925697084662,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22087,17456
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,isopropanol,CC(C)O,0.06227,0.834300788684301,-0.0786773458671213,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,22088,17457
O=Cc1cc(C=O)cc(C=O)c1,283.15,isopropanol,CC(C)O,0.000462,0.0061092317508366,-2.21401339979834,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22098,17458
O=Cc1cc(C=O)cc(C=O)c1,288.15,isopropanol,CC(C)O,0.000512,0.0067335456850819,-2.171756188975253,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22099,17459
O=Cc1cc(C=O)cc(C=O)c1,293.15,isopropanol,CC(C)O,0.000605,0.007913413938316,-2.101636116412682,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22100,17460
O=Cc1cc(C=O)cc(C=O)c1,298.15,isopropanol,CC(C)O,0.00069,0.0089741714115007,-2.0470056394655294,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22101,17461
O=Cc1cc(C=O)cc(C=O)c1,303.15,isopropanol,CC(C)O,0.000803,0.0103900917238637,-1.9833806184686136,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22102,17462
O=Cc1cc(C=O)cc(C=O)c1,308.15,isopropanol,CC(C)O,0.001472,0.0189557516417094,-1.722258990062408,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22103,17463
O=Cc1cc(C=O)cc(C=O)c1,313.15,isopropanol,CC(C)O,0.002159,0.0276561528248434,-1.5582082335957188,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22104,17464
O=Cc1cc(C=O)cc(C=O)c1,318.15,isopropanol,CC(C)O,0.002913,0.0371296019405279,-1.43027970673826,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22105,17465
O=Cc1cc(C=O)cc(C=O)c1,323.15,isopropanol,CC(C)O,0.003628,0.0460059070345552,-1.3371864024964704,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,22106,17466
O=C(O)[C@@H]1CSCN1,283.15,isopropanol,CC(C)O,3.7e-05,0.0004890595315087,-3.310638272508053,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,22180,17519
O=C(O)[C@@H]1CSCN1,293.15,isopropanol,CC(C)O,6.8e-05,0.0008889639040183,-3.051115873004953,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,22181,17520
O=C(O)[C@@H]1CSCN1,303.15,isopropanol,CC(C)O,9.8e-05,0.0012671370699191,-2.89717640367242,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,22182,17521
O=C(O)[C@@H]1CSCN1,313.15,isopropanol,CC(C)O,0.000127,0.0016235263755493,-2.789540651502098,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,22183,17522
O=C(O)[C@@H]1CSCN1,323.15,isopropanol,CC(C)O,0.00019,0.0024010652279524,-2.6195960416276822,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,22184,17523
COc1cc2c(cc1OC)C(=O)CC2,283.15,isopropanol,CC(C)O,0.005961,0.0792610155031583,-1.100940367724858,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22273,17590
COc1cc2c(cc1OC)C(=O)CC2,288.15,isopropanol,CC(C)O,0.00802,0.1062729867752719,-0.9735771135137148,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22274,17591
COc1cc2c(cc1OC)C(=O)CC2,293.15,isopropanol,CC(C)O,0.01076,0.1421858189728508,-0.8471437161867879,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22275,17592
COc1cc2c(cc1OC)C(=O)CC2,298.15,isopropanol,CC(C)O,0.014615,0.1927695244161687,-0.714961624084891,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22276,17593
COc1cc2c(cc1OC)C(=O)CC2,303.15,isopropanol,CC(C)O,0.019763,0.2606614080884749,-0.5839232630198946,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22277,17594
COc1cc2c(cc1OC)C(=O)CC2,308.15,isopropanol,CC(C)O,0.02687,0.355050601365288,-0.4497097474303747,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22278,17595
COc1cc2c(cc1OC)C(=O)CC2,313.15,isopropanol,CC(C)O,0.035403,0.4691315346269473,-0.328705373162055,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22279,17596
COc1cc2c(cc1OC)C(=O)CC2,318.15,isopropanol,CC(C)O,0.045526,0.6061892829009998,-0.2173917459923176,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22280,17597
COc1cc2c(cc1OC)C(=O)CC2,323.15,isopropanol,CC(C)O,0.058838,0.7898804257863469,-0.1024386483951943,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,22281,17598
O=C(O)COc1ccc(Cl)cc1,283.15,isopropanol,CC(C)O,0.02142,0.2893124114664816,-0.5386329347730904,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22335,17647
O=C(O)COc1ccc(Cl)cc1,288.15,isopropanol,CC(C)O,0.02667,0.3601756433645147,-0.4434856593955648,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22336,17648
O=C(O)COc1ccc(Cl)cc1,293.15,isopropanol,CC(C)O,0.0324,0.43771842893454,-0.3588051682233236,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22337,17649
O=C(O)COc1ccc(Cl)cc1,298.15,isopropanol,CC(C)O,0.039,0.5274565897477668,-0.2778132774687266,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22338,17650
O=C(O)COc1ccc(Cl)cc1,303.15,isopropanol,CC(C)O,0.04764,0.6467338078162959,-0.1892744358453791,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22339,17651
O=C(O)COc1ccc(Cl)cc1,308.15,isopropanol,CC(C)O,0.05857,0.7999827785466103,-0.0969193620864066,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22340,17652
O=C(O)COc1ccc(Cl)cc1,313.15,isopropanol,CC(C)O,0.07035,0.9672641613465784,-0.0144549032198952,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22341,17653
O=C(O)COc1ccc(Cl)cc1,318.15,isopropanol,CC(C)O,0.08439,1.171367910045545,0.0686933222350182,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22342,17654
O=C(O)COc1ccc(Cl)cc1,323.15,isopropanol,CC(C)O,0.09973,1.399654595545369,0.1460208744236526,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,22343,17655
Nc1cccc(C(=O)O)c1,283.15,isopropanol,CC(C)O,0.006381,0.084881450292943,-1.0711872086443996,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22382,17689
Nc1cccc(C(=O)O)c1,288.15,isopropanol,CC(C)O,0.007117,0.094221567565646,-1.0258496746738102,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22383,17690
Nc1cccc(C(=O)O)c1,293.15,isopropanol,CC(C)O,0.00801,0.1055530782498323,-0.9765290968194006,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22384,17691
Nc1cccc(C(=O)O)c1,298.15,isopropanol,CC(C)O,0.009432,0.1237556401951255,-0.9074349988606516,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22385,17692
Nc1cccc(C(=O)O)c1,303.15,isopropanol,CC(C)O,0.0112,0.1464416193349899,-0.8343354773843188,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22386,17693
Nc1cccc(C(=O)O)c1,308.15,isopropanol,CC(C)O,0.01346,0.1754380569224272,-0.7558761913655365,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22387,17694
Nc1cccc(C(=O)O)c1,313.15,isopropanol,CC(C)O,0.01646,0.2139135388137302,-0.6697617276022905,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22388,17695
Nc1cccc(C(=O)O)c1,318.15,isopropanol,CC(C)O,0.02037,0.2642663188747056,-0.5779581848023411,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22389,17696
Nc1cccc(C(=O)O)c1,323.15,isopropanol,CC(C)O,0.02303,0.2978382995040314,-0.5260194563697203,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,22390,17697
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,isopropanol,CC(C)O,0.0309,0.4237534158437258,-0.3728867879603021,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22391,17698
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,isopropanol,CC(C)O,0.03665,0.5028446241400779,-0.2985661885082641,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22392,17699
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,isopropanol,CC(C)O,0.04289,0.5890411383386862,-0.2298543732441548,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22393,17700
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,isopropanol,CC(C)O,0.04965,0.6829381205465587,-0.1656186449606744,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22394,17701
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,isopropanol,CC(C)O,0.05917,0.8174024126862266,-0.087564084737016,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22395,17702
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,isopropanol,CC(C)O,0.06859,0.9520831173283428,-0.0213251358368033,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22396,17703
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,isopropanol,CC(C)O,0.07742,1.0790525089546654,0.0330425788760515,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22397,17704
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,isopropanol,CC(C)O,0.08706,1.218924750521627,0.0859768955757611,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22398,17705
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,isopropanol,CC(C)O,0.09871,1.391904574038728,0.1436094620065847,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22399,17706
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,isopropanol,CC(C)O,0.1088,1.5424871372769455,0.1882215511604259,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,22400,17707
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,283.45,isopropanol,CC(C)O,0.000107,0.0014139400790025,-2.8495689950016043,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22633,17908
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,287.95,isopropanol,CC(C)O,0.000131,0.0017225648454374,-2.76382442022696,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22634,17909
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.45,isopropanol,CC(C)O,0.000156,0.0020388875079074,-2.690606735007924,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22635,17910
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.15,isopropanol,CC(C)O,0.000176,0.0022878872261922,-2.640565386456573,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22636,17911
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.25,isopropanol,CC(C)O,0.0002089999999999,0.0027019797651626,-2.568317907686715,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22637,17912
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.15,isopropanol,CC(C)O,0.000234,0.0030096149927197,-2.5214890583037777,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22638,17913
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.25,isopropanol,CC(C)O,0.000256,0.0032725700982326,-2.485111042118811,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22639,17914
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,318.15,isopropanol,CC(C)O,0.000289,0.0036739753200661,-2.43486376539414,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22640,17915
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.65,isopropanol,CC(C)O,0.000312,0.0039415304307921,-2.404335116094859,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22641,17916
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.55,isopropanol,CC(C)O,0.000348,0.0043717080840208,-2.35934884528856,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22642,17917
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.3,isopropanol,CC(C)O,0.000393,0.0049101166030461,-2.308908194341753,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22643,17918
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.5,isopropanol,CC(C)O,0.000414,0.0051413206052635,-2.2889253133172827,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,22644,17919
Nc1ccccn1,273.15,isopropanol,CC(C)O,0.09,1.3215721260817863,0.1210908701575042,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22740,18008
Nc1ccccn1,278.15,isopropanol,CC(C)O,0.108,1.609097007987893,0.2065822272959628,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22741,18009
Nc1ccccn1,283.15,isopropanol,CC(C)O,0.1267,1.917595884513232,0.2827570889568074,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22742,18010
Nc1ccccn1,288.15,isopropanol,CC(C)O,0.1571,2.449918095805038,0.3891515655341256,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22743,18011
Nc1ccccn1,293.15,isopropanol,CC(C)O,0.1830999999999999,2.929983195329145,0.4668651295019758,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22744,18012
Nc1ccccn1,298.15,isopropanol,CC(C)O,0.22,3.6658406378853656,0.5641735813050452,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22745,18013
Nc1ccccn1,303.15,isopropanol,CC(C)O,0.2547,4.418275385707837,0.6452527814236046,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22746,18014
Nc1ccccn1,308.15,isopropanol,CC(C)O,0.2974,5.442848752935619,0.735826266215273,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22747,18015
Nc1ccccn1,313.15,isopropanol,CC(C)O,0.3512,6.919012810083398,0.8400441346710446,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,22748,18016
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,isopropanol,CC(C)O,0.001854,0.0245504577083606,-1.6099404066627083,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22757,18025
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,isopropanol,CC(C)O,0.002054,0.0270548313996825,-1.567755168159626,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22758,18026
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,isopropanol,CC(C)O,0.002441,0.0319871001050065,-1.4950251305154534,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22759,18027
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,isopropanol,CC(C)O,0.002781,0.0362456545967434,-1.4407440524799235,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22760,18028
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,isopropanol,CC(C)O,0.0033139999999999,0.0429881844665026,-1.3666508961909565,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22761,18029
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,isopropanol,CC(C)O,0.003825,0.0493729695197549,-1.3065107515072254,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22762,18030
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,isopropanol,CC(C)O,0.004414,0.0566701049021435,-1.2466459834343837,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22763,18031
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,isopropanol,CC(C)O,0.005124,0.065456537655702,-1.1840469705646943,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22764,18032
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,isopropanol,CC(C)O,0.005974,0.0759338303800064,-1.1195646921681408,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22765,18033
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,isopropanol,CC(C)O,0.006985,0.0883755643872936,-1.053667799678726,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,22766,18034
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,isopropanol,CC(C)O,0.001854,0.0245518064585222,-1.6099165480988424,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22904,18151
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,isopropanol,CC(C)O,0.002498,0.0329195646819432,-1.4825459163965822,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22905,18152
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,isopropanol,CC(C)O,0.003343,0.0438490774016036,-1.3580395398944685,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22906,18153
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,isopropanol,CC(C)O,0.004444,0.0580308780617442,-1.2363408581019302,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22907,18154
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,isopropanol,CC(C)O,0.006055,0.0787535267054703,-1.1037299887202003,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22908,18155
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,isopropanol,CC(C)O,0.008097,0.1049365742103808,-0.9790731180089692,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22909,18156
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,isopropanol,CC(C)O,0.010966,0.1417257743355638,-0.8485511615111406,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22910,18157
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,isopropanol,CC(C)O,0.015191,0.1960523399907225,-0.7076279697932886,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22911,18158
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,isopropanol,CC(C)O,0.020878,0.2694644271599984,-0.5694985592631965,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,22912,18159
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,isopropanol,CC(C)O,0.0053,0.0700382338530209,-1.1546648140100388,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23019,18248
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,isopropanol,CC(C)O,0.0061,0.0802292672402293,-1.095667174330949,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23020,18249
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,isopropanol,CC(C)O,0.0066,0.0863505847861058,-1.0637347169440163,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23021,18250
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,isopropanol,CC(C)O,0.0076,0.0990106232643203,-1.00431820562914,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23022,18251
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,isopropanol,CC(C)O,0.0089,0.1154691524267794,-0.9375340220070306,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23023,18252
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,isopropanol,CC(C)O,0.0134,0.1736057701960261,-0.7604358441212357,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23024,18253
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,isopropanol,CC(C)O,0.0192,0.2487904090404782,-0.6041663658665981,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23025,18254
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,isopropanol,CC(C)O,0.0243,0.3146717839342672,-0.5021421977637207,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23026,18255
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,isopropanol,CC(C)O,0.0294,0.380564822747904,-0.4195713579105981,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,23027,18256
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,283.2,isopropanol,CC(C)O,0.000603,0.0079744243982168,-2.0983006549416165,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,23177,18397
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,287.9,isopropanol,CC(C)O,0.00086,0.0113173169307555,-1.9462565219359305,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,23178,18398
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,295.8,isopropanol,CC(C)O,0.001056,0.0137780572105329,-1.860812016262113,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,23179,18399
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,299.8,isopropanol,CC(C)O,0.001294,0.0168120958578318,-1.7743781424348182,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,23180,18400
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,308.5,isopropanol,CC(C)O,0.001925,0.0247823910001336,-1.6058567952936753,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,23181,18401
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,317.6,isopropanol,CC(C)O,0.002911,0.0371273545398166,-1.4303059947461203,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,23182,18402
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,323.5,isopropanol,CC(C)O,0.003885,0.0492641752786173,-1.3074687832476142,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,23183,18403
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,331.5,isopropanol,CC(C)O,0.006065,0.0763676517716056,-1.1170905633101027,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,23184,18404
c1ccc2[nH]cnc2c1,283.15,isopropanol,CC(C)O,0.06363,0.8981696306858282,-0.0466416335847507,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23324,18517
c1ccc2[nH]cnc2c1,288.15,isopropanol,CC(C)O,0.07299,1.0349762379231138,0.0149303789162843,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23325,18518
c1ccc2[nH]cnc2c1,293.15,isopropanol,CC(C)O,0.07851,1.1137302918397345,0.0467800319980346,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23326,18519
c1ccc2[nH]cnc2c1,298.15,isopropanol,CC(C)O,0.08516,1.2098624856577398,0.0827360107181717,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23327,18520
c1ccc2[nH]cnc2c1,303.15,isopropanol,CC(C)O,0.09586,1.3707450905203398,0.1369566990831539,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23328,18521
c1ccc2[nH]cnc2c1,308.15,isopropanol,CC(C)O,0.1090999999999999,1.574668859977065,0.1971892391383725,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23329,18522
c1ccc2[nH]cnc2c1,313.15,isopropanol,CC(C)O,0.1169,1.69201845273132,0.2284050950361544,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23330,18523
c1ccc2[nH]cnc2c1,318.15,isopropanol,CC(C)O,0.1296999999999999,1.8940169233035704,0.2773838551659457,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23331,18524
c1ccc2[nH]cnc2c1,323.15,isopropanol,CC(C)O,0.1341999999999999,1.9584061666729395,0.291902767983754,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,23332,18525
CC[C@H](C)[C@H](N)C(=O)O,283.15,isopropanol,CC(C)O,0.001471,0.019471343773887,-1.710604075524351,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23333,18526
CC[C@H](C)[C@H](N)C(=O)O,288.15,isopropanol,CC(C)O,0.001726,0.0227270185084122,-1.6434575343706823,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23334,18527
CC[C@H](C)[C@H](N)C(=O)O,293.15,isopropanol,CC(C)O,0.002071,0.0271285222020283,-1.5665738633333106,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23335,18528
CC[C@H](C)[C@H](N)C(=O)O,298.15,isopropanol,CC(C)O,0.002412,0.0314247325571643,-1.5027284097260785,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23336,18529
CC[C@H](C)[C@H](N)C(=O)O,303.15,isopropanol,CC(C)O,0.0028539999999999,0.0370041280411027,-1.4317498249743548,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23337,18530
CC[C@H](C)[C@H](N)C(=O)O,308.15,isopropanol,CC(C)O,0.003396,0.0438165826642485,-1.3583614968787634,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23338,18531
CC[C@H](C)[C@H](N)C(=O)O,313.15,isopropanol,CC(C)O,0.003938,0.0505347135694486,-1.2964101915355828,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23339,18532
CC[C@H](C)[C@H](N)C(=O)O,318.15,isopropanol,CC(C)O,0.004541,0.0579750306716611,-1.2367590129266344,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23340,18533
CC[C@H](C)[C@H](N)C(=O)O,323.15,isopropanol,CC(C)O,0.004941,0.0627384601806343,-1.2024661446000229,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,23341,18534
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,278.15,isopropanol,CC(C)O,0.002314,0.0308242701855029,-1.5111071972354286,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,23372,18565
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,isopropanol,CC(C)O,0.003154,0.0418193764243062,-1.378622447307489,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,23373,18566
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,isopropanol,CC(C)O,0.004224,0.0557588347228213,-1.2536863109275622,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,23374,18567
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,isopropanol,CC(C)O,0.005435,0.0714351659365697,-1.1460879421109074,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,23375,18568
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,isopropanol,CC(C)O,0.007141,0.0934796245269685,-1.0292830406763995,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,23376,18569
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,isopropanol,CC(C)O,0.009627,0.1256744917680873,-0.9007528623979694,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,23377,18570
Nc1ncccn1,272.65,isopropanol,CC(C)O,0.006865,0.0924182928789377,-1.0342420578915903,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23416,18609
Nc1ncccn1,278.25,isopropanol,CC(C)O,0.009993,0.1341323359267604,-0.8724665120687697,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23417,18610
Nc1ncccn1,283.55,isopropanol,CC(C)O,0.01394,0.1867722929340276,-0.7286875495103561,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23418,18611
Nc1ncccn1,288.15,isopropanol,CC(C)O,0.01838,0.2461237610884216,-0.6088464569536375,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23419,18612
Nc1ncccn1,293.15,isopropanol,CC(C)O,0.02499,0.3350447887906485,-0.4748971325917165,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23420,18613
Nc1ncccn1,297.85,isopropanol,CC(C)O,0.03253,0.4372387192706629,-0.3592813864729596,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23421,18614
Nc1ncccn1,302.65,isopropanol,CC(C)O,0.04221,0.5700103754969968,-0.2441172390992936,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23422,18615
Nc1ncccn1,307.25,isopropanol,CC(C)O,0.05392,0.7333491749351264,-0.1346891922893648,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23423,18616
Nc1ncccn1,312.55,isopropanol,CC(C)O,0.0718,0.989386535825611,-0.0046340040753629,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23424,18617
Nc1ncccn1,317.35,isopropanol,CC(C)O,0.09181,1.2859467001901,0.1092229683603387,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23425,18618
Nc1ncccn1,323.35,isopropanol,CC(C)O,0.1222,1.7587341429640095,0.2452001947900513,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,23426,18619
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,288.5,isopropanol,CC(C)O,0.00064,0.0084147550069025,-2.074958523859188,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,23427,18620
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,293.5,isopropanol,CC(C)O,0.000811,0.010605960085211,-1.9744500116512864,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,23428,18621
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,298.4,isopropanol,CC(C)O,0.000994,0.0129307436813369,-1.8883764969747372,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,23429,18622
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,303.3,isopropanol,CC(C)O,0.00127,0.0164352477786929,-1.784223744085677,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,23430,18623
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,308.3,isopropanol,CC(C)O,0.00165,0.0212409986054634,-1.6728250695751403,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,23431,18624
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,313.2,isopropanol,CC(C)O,0.00208,0.0266397461298007,-1.5744699182011357,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,23432,18625
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,278.15,isopropanol,CC(C)O,0.069068,0.986012106741728,-0.0061177525447454,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23442,18635
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,283.15,isopropanol,CC(C)O,0.074513,1.0641568882543544,0.0270056605532812,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23443,18636
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,288.15,isopropanol,CC(C)O,0.077496,1.104237427232333,0.0430624631129461,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23444,18637
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,293.15,isopropanol,CC(C)O,0.085934,1.2289469999764044,0.0895331537455962,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23445,18638
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,298.15,isopropanol,CC(C)O,0.091604,1.3106439528296625,0.1174847280572586,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23446,18639
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,303.15,isopropanol,CC(C)O,0.096862,1.3866098276377856,0.1419542739485277,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23447,18640
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,308.15,isopropanol,CC(C)O,0.102519,1.4688334208303282,0.1669725456089813,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23448,18641
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,313.15,isopropanol,CC(C)O,0.109526,1.5721589494254418,0.1964964522432442,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23449,18642
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,318.15,isopropanol,CC(C)O,0.119738,1.72875284636688,0.2377329081776196,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23450,18643
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,323.15,isopropanol,CC(C)O,0.123285,1.7767226384620234,0.2496196360286579,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23451,18644
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,328.15,isopropanol,CC(C)O,0.131368,1.900095205981449,0.2787753622141422,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23452,18645
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,333.15,isopropanol,CC(C)O,0.140276,2.038114655699803,0.3092286119261032,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,23453,18646
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,isopropanol,CC(C)O,0.0005861,0.0078363908533218,-2.10588391096116,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23572,18750
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,isopropanol,CC(C)O,0.0006434,0.0085796332369121,-2.0665312770218875,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23573,18751
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,isopropanol,CC(C)O,0.0007411,0.0098564861142378,-2.006277885584994,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23574,18752
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,isopropanol,CC(C)O,0.000937,0.0123962592359525,-1.9067093501831176,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23575,18753
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,isopropanol,CC(C)O,0.001039,0.0137093336413328,-1.862983654103647,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23576,18754
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,isopropanol,CC(C)O,0.001146,0.0150811353907399,-1.821565961160456,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23577,18755
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,isopropanol,CC(C)O,0.001433,0.0187592150472153,-1.7267853380142606,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23578,18756
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,isopropanol,CC(C)O,0.001588,0.0207337804099201,-1.6833215053599704,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23579,18757
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,isopropanol,CC(C)O,0.001753,0.0228238763361544,-1.6416105944298107,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23580,18758
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,isopropanol,CC(C)O,0.002141,0.0277397438377938,-1.5568975537294345,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23581,18759
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,isopropanol,CC(C)O,0.002345,0.0302994541356069,-1.518565195525062,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23582,18760
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,isopropanol,CC(C)O,0.002573,0.0331705072932741,-1.4792478865454874,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23583,18761
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,isopropanol,CC(C)O,0.003105,0.0398118771605323,-1.399987344615326,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23584,18762
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,isopropanol,CC(C)O,0.003399,0.0434691965104475,-1.3618183872833731,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23585,18763
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,isopropanol,CC(C)O,0.003702,0.0472237007891708,-1.325839981481417,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23586,18764
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,isopropanol,CC(C)O,0.004434,0.0562721444745425,-1.2497065340069435,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,23587,18765
CC(C)(C)c1ccc(C(=O)O)cc1,293.15,isopropanol,CC(C)O,0.0991,1.4379465687622646,0.1577427488265381,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23695,18855
CC(C)(C)c1ccc(C(=O)O)cc1,298.15,isopropanol,CC(C)O,0.1165,1.7138186899451728,0.2339648746925744,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23696,18856
CC(C)(C)c1ccc(C(=O)O)cc1,303.15,isopropanol,CC(C)O,0.1338,1.997068178945704,0.300392891728221,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23697,18857
CC(C)(C)c1ccc(C(=O)O)cc1,308.15,isopropanol,CC(C)O,0.1504,2.276285751961958,0.357226780003574,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23698,18858
CC(C)(C)c1ccc(C(=O)O)cc1,313.15,isopropanol,CC(C)O,0.1669,2.5607057156515003,0.4083596708494058,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23699,18859
CC(C)(C)c1ccc(C(=O)O)cc1,318.15,isopropanol,CC(C)O,0.1832,2.85051022281058,0.4549226028571699,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23700,18860
CC(C)(C)c1ccc(C(=O)O)cc1,323.15,isopropanol,CC(C)O,0.1992,3.142918383533399,0.4973331032443362,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23701,18861
CC(C)(C)c1ccc(C(=O)O)cc1,328.15,isopropanol,CC(C)O,0.2148,3.436968760626785,0.5361755847560608,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23702,18862
CC(C)(C)c1ccc(C(=O)O)cc1,333.15,isopropanol,CC(C)O,0.2298,3.726926253556504,0.5713507992495892,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,23703,18863
On1nnc2ccccc21,278.15,isopropanol,CC(C)O,0.02476,0.3374135045832969,-0.4718375392672389,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23733,18884
On1nnc2ccccc21,280.65,isopropanol,CC(C)O,0.02613,0.3556097680168536,-0.4490263181811404,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23734,18885
On1nnc2ccccc21,283.15,isopropanol,CC(C)O,0.02813,0.3825652247253053,-0.4172945099916968,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23735,18886
On1nnc2ccccc21,285.65,isopropanol,CC(C)O,0.03006,0.4085012955158788,-0.3888065618133154,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23736,18887
On1nnc2ccccc21,288.15,isopropanol,CC(C)O,0.03199,0.4343960130856012,-0.3621141693834568,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23737,18888
On1nnc2ccccc21,290.65,isopropanol,CC(C)O,0.03415,0.4634802659353754,-0.3339687525180269,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23738,18889
On1nnc2ccccc21,293.15,isopropanol,CC(C)O,0.03672,0.4983056488407688,-0.3025041895970149,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23739,18890
On1nnc2ccccc21,295.65,isopropanol,CC(C)O,0.0392,0.5318520791683006,-0.2742091386328609,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23740,18891
On1nnc2ccccc21,298.15,isopropanol,CC(C)O,0.04208,0.5709420019556037,-0.2434080064826075,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23741,18892
On1nnc2ccccc21,300.65,isopropanol,CC(C)O,0.04508,0.6119681168997629,-0.2132712036962575,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23742,18893
On1nnc2ccccc21,303.15,isopropanol,CC(C)O,0.04806,0.6527233485901096,-0.185270851862809,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23743,18894
On1nnc2ccccc21,305.65,isopropanol,CC(C)O,0.05147,0.699480219880564,-0.155224562113086,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23744,18895
On1nnc2ccccc21,308.15,isopropanol,CC(C)O,0.0553,0.7527047616865484,-0.1233753365661635,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23745,18896
On1nnc2ccccc21,310.65,isopropanol,CC(C)O,0.05919,0.806427701231204,-0.093434562390087,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23746,18897
On1nnc2ccccc21,313.15,isopropanol,CC(C)O,0.0637,0.8696107055369531,-0.0606751224095655,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,23747,18898
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,288.15,isopropanol,CC(C)O,0.000339,0.0044575721700619,-2.350901616676235,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23808,18950
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,293.15,isopropanol,CC(C)O,0.000476,0.0062252874181209,-2.205840592630243,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23809,18951
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,298.15,isopropanol,CC(C)O,0.000649,0.0084405772424045,-2.073627851405329,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23810,18952
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,303.15,isopropanol,CC(C)O,0.001016,0.0131489215158326,-1.881109866864762,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23811,18953
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,308.15,isopropanol,CC(C)O,0.001336,0.0172020620934019,-1.7644194890165086,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23812,18954
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,313.15,isopropanol,CC(C)O,0.001827,0.0233955466789581,-1.630866802282828,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23813,18955
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,318.15,isopropanol,CC(C)O,0.002602,0.0331552007465256,-1.4794483381985293,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23814,18956
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,323.15,isopropanol,CC(C)O,0.003583,0.0454332195338966,-1.342626486688275,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23815,18957
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,328.15,isopropanol,CC(C)O,0.004519,0.0570336235310717,-1.2438690354014292,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,23816,18958
COc1cc(N)nc(OC)n1,283.15,isopropanol,CC(C)O,0.00553,0.0734983144022283,-1.1337226208369642,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24126,19183
COc1cc(N)nc(OC)n1,288.15,isopropanol,CC(C)O,0.007417,0.0982229289947827,-1.0077871194071704,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24127,19184
COc1cc(N)nc(OC)n1,293.15,isopropanol,CC(C)O,0.01008,0.1331085997009602,-0.8757938853065127,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24128,19185
COc1cc(N)nc(OC)n1,298.15,isopropanol,CC(C)O,0.01333,0.1755915971184494,-0.7554962709607066,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24129,19186
COc1cc(N)nc(OC)n1,303.15,isopropanol,CC(C)O,0.01754,0.2308179976702617,-0.6367303307669888,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24130,19187
COc1cc(N)nc(OC)n1,308.15,isopropanol,CC(C)O,0.02301,0.3028446791094392,-0.5187800523579836,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24131,19188
COc1cc(N)nc(OC)n1,313.15,isopropanol,CC(C)O,0.02967,0.3908395964085074,-0.408001443851448,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24132,19189
COc1cc(N)nc(OC)n1,318.15,isopropanol,CC(C)O,0.03803,0.5024324254577548,-0.2989223403238952,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24133,19190
COc1cc(N)nc(OC)n1,323.15,isopropanol,CC(C)O,0.04839,0.6424871685426478,-0.1921355414391106,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,24134,19191
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,isopropanol,CC(C)O,6.658e-06,8.800160977757903e-05,-4.055509383405226,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24232,19289
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,isopropanol,CC(C)O,8.242e-06,0.0001083396988343,-3.965212376010661,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24233,19290
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,isopropanol,CC(C)O,9.983e-06,0.0001305001731656,-3.8843889120435393,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24234,19291
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,isopropanol,CC(C)O,1.205e-05,0.0001566165970276,-3.805162216635756,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24235,19292
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,isopropanol,CC(C)O,1.413e-05,0.0001826851542246,-3.7382967438368166,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24236,19293
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,isopropanol,CC(C)O,1.692e-05,0.000217571073475,-3.66239884548685,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24237,19294
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,isopropanol,CC(C)O,2.002e-05,0.0002559017385681,-3.5919267635540595,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24238,19295
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,isopropanol,CC(C)O,2.371e-05,0.0003013385636363,-3.5209452861733794,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24239,19296
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,isopropanol,CC(C)O,2.795e-05,0.000353152093045,-3.452038215449231,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,24240,19297
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,isopropanol,CC(C)O,0.0003886,0.0051382535401511,-2.2891844698688355,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24280,19327
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,isopropanol,CC(C)O,0.0004565,0.006003306499796,-2.2216094831022164,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24281,19328
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,isopropanol,CC(C)O,0.0005548,0.007256432288362,-2.1392768528969737,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24282,19329
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,isopropanol,CC(C)O,0.0006738,0.0087633314100203,-2.0573307639291194,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24283,19330
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,isopropanol,CC(C)O,0.0008062,0.0104315302293656,-1.981651979068833,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24284,19331
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,isopropanol,CC(C)O,0.0009658,0.0124308347403946,-1.9054997071608435,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24285,19332
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,isopropanol,CC(C)O,0.001146,0.0146650339643864,-1.8337169268512756,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24286,19333
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,isopropanol,CC(C)O,0.001366,0.0173843002318931,-1.759842786231448,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24287,19334
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,isopropanol,CC(C)O,0.001648,0.020856496106222,-1.680758651305006,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,24288,19335
Cc1cccc(C(=O)O)c1N,278.15,isopropanol,CC(C)O,0.008756,0.1173947046499544,-0.9303514924680572,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24354,19401
Cc1cccc(C(=O)O)c1N,283.15,isopropanol,CC(C)O,0.01092,0.1459268313896496,-0.8358648475642947,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24355,19402
Cc1cccc(C(=O)O)c1N,288.15,isopropanol,CC(C)O,0.0138,0.1839354853100483,-0.7353344774629837,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24356,19403
Cc1cccc(C(=O)O)c1N,293.15,isopropanol,CC(C)O,0.01701,0.2262043202010773,-0.6454991048854899,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24357,19404
Cc1cccc(C(=O)O)c1N,298.15,isopropanol,CC(C)O,0.02077,0.2756749405057854,-0.5596027104799928,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24358,19405
Cc1cccc(C(=O)O)c1N,303.15,isopropanol,CC(C)O,0.02528,0.3353143579013637,-0.4745478500193421,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24359,19406
Cc1cccc(C(=O)O)c1N,308.15,isopropanol,CC(C)O,0.03028,0.4015161010982299,-0.3962970345001014,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24360,19407
Cc1cccc(C(=O)O)c1N,313.15,isopropanol,CC(C)O,0.036,0.4773379190805085,-0.3211740644954644,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24361,19408
Cc1cccc(C(=O)O)c1N,318.15,isopropanol,CC(C)O,0.04271,0.5670206973925387,-0.2464010881982514,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,24362,19409
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,273.15,isopropanol,CC(C)O,2.5e-05,0.0003340724170144,-3.4761593807909223,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,24526,19546
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,278.15,isopropanol,CC(C)O,3.2e-05,0.0004252919889362,-3.371312797849173,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,24527,19547
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,283.15,isopropanol,CC(C)O,4.1e-05,0.0005419330000246,-3.2660544026096328,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,24528,19548
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,288.15,isopropanol,CC(C)O,5.2e-05,0.0006835611344445,-3.1652226381340567,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,24529,19549
O=C(O)c1cccnc1Cl,273.15,isopropanol,CC(C)O,0.003682,0.0493827829299944,-1.3064244393720037,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24746,19753
O=C(O)c1cccnc1Cl,278.15,isopropanol,CC(C)O,0.004637,0.0619125838441329,-1.2082210708726877,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24747,19754
O=C(O)c1cccnc1Cl,283.15,isopropanol,CC(C)O,0.005743,0.0763456141786007,-1.1172159067770682,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24748,19755
O=C(O)c1cccnc1Cl,288.15,isopropanol,CC(C)O,0.006974,0.092315102825909,-1.0347272422309757,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24749,19756
O=C(O)c1cccnc1Cl,293.15,isopropanol,CC(C)O,0.008299,0.1093932927107674,-0.9610093053152176,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24750,19757
O=C(O)c1cccnc1Cl,298.15,isopropanol,CC(C)O,0.009717,0.1275317685270456,-0.8943816177599997,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24751,19758
O=C(O)c1cccnc1Cl,303.15,isopropanol,CC(C)O,0.01134,0.1482931357730853,-0.8288789512296446,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24752,19759
O=C(O)c1cccnc1Cl,308.15,isopropanol,CC(C)O,0.01304,0.1698914359758168,-0.7698285128448272,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24753,19760
O=C(O)c1cccnc1Cl,313.15,isopropanol,CC(C)O,0.01473,0.1910943981606248,-0.7187520438899775,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,24754,19761
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,isopropanol,CC(C)O,3.8e-05,0.0005077966753837,-3.294310146840036,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,24783,19785
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,263.15,isopropanol,CC(C)O,0.1279,1.9810184908638224,0.2968885292703215,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,25105,20064
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,268.15,isopropanol,CC(C)O,0.1441,2.261956818049578,0.3544843097575205,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,25106,20065
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,273.15,isopropanol,CC(C)O,0.1581,2.5093492675497577,0.3995611134520468,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,25107,20066
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,278.15,isopropanol,CC(C)O,0.1694,2.7104712520691083,0.4330448054059648,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,25108,20067
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,283.15,isopropanol,CC(C)O,0.1897,3.0943214380814195,0.4905654262133884,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,25109,20068
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,288.15,isopropanol,CC(C)O,0.2012,3.310864098075488,0.5199413545161234,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,25110,20069
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,293.15,isopropanol,CC(C)O,0.2088,3.4497680606883403,0.5377898970010079,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,25111,20070
N=c1nc(N2CCCCC2)cc(N)n1O,278.15,isopropanol,CC(C)O,0.00221,0.0294358412998902,-1.5311235471907414,Minoxidil,,135743713.0,No,10.1021/je1012839,25117,20076
N=c1nc(N2CCCCC2)cc(N)n1O,283.15,isopropanol,CC(C)O,0.00258,0.0341889346316111,-1.4661144321317845,Minoxidil,,135743713.0,No,10.1021/je1012839,25118,20077
N=c1nc(N2CCCCC2)cc(N)n1O,288.15,isopropanol,CC(C)O,0.00296,0.0390238904122723,-1.408669436623729,Minoxidil,,135743713.0,No,10.1021/je1012839,25119,20078
N=c1nc(N2CCCCC2)cc(N)n1O,293.15,isopropanol,CC(C)O,0.00343,0.0449916573972528,-1.3468680080519675,Minoxidil,,135743713.0,No,10.1021/je1012839,25120,20079
N=c1nc(N2CCCCC2)cc(N)n1O,298.15,isopropanol,CC(C)O,0.00392,0.051149023875402,-1.2911626499199855,Minoxidil,,135743713.0,No,10.1021/je1012839,25121,20080
N=c1nc(N2CCCCC2)cc(N)n1O,303.15,isopropanol,CC(C)O,0.00445,0.0577898932152587,-1.2381481080265522,Minoxidil,,135743713.0,No,10.1021/je1012839,25122,20081
N=c1nc(N2CCCCC2)cc(N)n1O,308.15,isopropanol,CC(C)O,0.00519,0.0670842645775665,-1.1733793368883332,Minoxidil,,135743713.0,No,10.1021/je1012839,25123,20082
N=c1nc(N2CCCCC2)cc(N)n1O,313.15,isopropanol,CC(C)O,0.0058,0.0745683791871448,-1.127445296599964,Minoxidil,,135743713.0,No,10.1021/je1012839,25124,20083
N=c1nc(N2CCCCC2)cc(N)n1O,318.15,isopropanol,CC(C)O,0.00636,0.0813468821637222,-1.0896590879027772,Minoxidil,,135743713.0,No,10.1021/je1012839,25125,20084
N=c1nc(N2CCCCC2)cc(N)n1O,323.15,isopropanol,CC(C)O,0.00726,0.0923993536525655,-1.0343310667247632,Minoxidil,,135743713.0,No,10.1021/je1012839,25126,20085
N=c1nc(N2CCCCC2)cc(N)n1O,328.15,isopropanol,CC(C)O,0.00805,0.1019595000475213,-0.991572302735283,Minoxidil,,135743713.0,No,10.1021/je1012839,25127,20086
N=c1nc(N2CCCCC2)cc(N)n1O,333.15,isopropanol,CC(C)O,0.00898,0.1131874319833935,-0.9462017933180848,Minoxidil,,135743713.0,No,10.1021/je1012839,25128,20087
O=C(O)c1ccccc1O,298.2,isopropanol,CC(C)O,0.144,2.18670901338816,0.339790995068831,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,25186,20145
O=C(O)c1ccccc1O,308.2,isopropanol,CC(C)O,0.161,2.466532234171628,0.3920867954646476,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,25187,20146
O=C(O)c1ccccc1O,318.2,isopropanol,CC(C)O,0.173,2.658450890502721,0.4246286420131195,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,25188,20147
O=C(O)c1ccccc1O,328.2,isopropanol,CC(C)O,0.195,3.0432331681092117,0.4833352286459592,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,25189,20148
O=C(O)c1ccccc1O,338.2,isopropanol,CC(C)O,0.214,3.380945236303268,0.5290381362304486,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,25190,20149
O=C(O)c1cc2ccccc2[nH]1,278.35,isopropanol,CC(C)O,0.04118,0.5706602972400077,-0.2436223417306688,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25251,20210
O=C(O)c1cc2ccccc2[nH]1,285.15,isopropanol,CC(C)O,0.05251,0.7308965275142395,-0.1361441014420452,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25252,20211
O=C(O)c1cc2ccccc2[nH]1,291.05,isopropanol,CC(C)O,0.06057,0.8447940957490742,-0.0732491300760742,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25253,20212
O=C(O)c1cc2ccccc2[nH]1,298.15,isopropanol,CC(C)O,0.07014,0.9803783200315496,-0.0086063012497961,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25254,20213
O=C(O)c1cc2ccccc2[nH]1,305.55,isopropanol,CC(C)O,0.08554,1.2059402722873067,0.0813257986346537,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25255,20214
O=C(O)c1cc2ccccc2[nH]1,310.15,isopropanol,CC(C)O,0.09485,1.3439458125463566,0.1283817584599738,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25256,20215
O=C(O)c1cc2ccccc2[nH]1,315.75,isopropanol,CC(C)O,0.1079,1.541381647313007,0.187910183689733,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25257,20216
O=C(O)c1cc2ccccc2[nH]1,321.35,isopropanol,CC(C)O,0.11857,1.7033695627802086,0.2313088826449119,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25258,20217
O=C(O)c1cc2ccccc2[nH]1,328.65,isopropanol,CC(C)O,0.13118,1.895869064736839,0.2778083401614039,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25259,20218
O=C(O)c1cc2ccccc2[nH]1,333.35,isopropanol,CC(C)O,0.14896,2.1858632238838536,0.3396229833360472,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25260,20219
O=C(O)c1cc2ccccc2[nH]1,338.75,isopropanol,CC(C)O,0.16058,2.373993972135947,0.3754796118926164,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25261,20220
O=C(O)c1cc2ccccc2[nH]1,342.25,isopropanol,CC(C)O,0.17133,2.5552700311763967,0.4074368014778347,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25262,20221
O=C(O)c1cc2ccccc2[nH]1,348.15,isopropanol,CC(C)O,0.1905,2.8882962652552417,0.4606417386781998,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25263,20222
O=C(O)c1cc2ccccc2[nH]1,353.25,isopropanol,CC(C)O,0.20088,3.0666171093211414,0.486659554368631,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25264,20223
O=C(O)c1cc2ccccc2[nH]1,358.15,isopropanol,CC(C)O,0.21883,3.397468301875653,0.5311554134885026,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,25265,20224
C[N+](C)(C)C[C@H](O)CC(=O)[O-],278.15,isopropanol,CC(C)O,0.001463,0.0194716829892147,-1.7105965096334967,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25339,20272
C[N+](C)(C)C[C@H](O)CC(=O)[O-],283.15,isopropanol,CC(C)O,0.00181,0.023966758202996,-1.6203907056310705,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25340,20273
C[N+](C)(C)C[C@H](O)CC(=O)[O-],288.15,isopropanol,CC(C)O,0.002233,0.0294178562427955,-1.531388978646103,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25341,20274
C[N+](C)(C)C[C@H](O)CC(=O)[O-],293.15,isopropanol,CC(C)O,0.002708,0.0354953943914305,-1.4498279939912877,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25342,20275
C[N+](C)(C)C[C@H](O)CC(=O)[O-],298.15,isopropanol,CC(C)O,0.003404,0.0443931451500096,-1.3526840851411874,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25343,20276
C[N+](C)(C)C[C@H](O)CC(=O)[O-],303.15,isopropanol,CC(C)O,0.004173,0.0541775604290527,-1.2661805547855798,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25344,20277
C[N+](C)(C)C[C@H](O)CC(=O)[O-],308.15,isopropanol,CC(C)O,0.005266,0.0680718164918227,-1.167032660121872,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25345,20278
C[N+](C)(C)C[C@H](O)CC(=O)[O-],313.15,isopropanol,CC(C)O,0.006295,0.0809727199775301,-1.091661271970063,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25346,20279
C[N+](C)(C)C[C@H](O)CC(=O)[O-],318.15,isopropanol,CC(C)O,0.007779,0.0996387383162424,-1.001571780390479,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25347,20280
C[N+](C)(C)C[C@H](O)CC(=O)[O-],323.15,isopropanol,CC(C)O,0.009831,0.1254458227799154,-0.9015437956792764,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25348,20281
C[N+](C)(C)C[C@H](O)CC(=O)[O-],328.15,isopropanol,CC(C)O,0.011835,0.1504736284440342,-0.8225396065471314,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25349,20282
C[N+](C)(C)C[C@H](O)CC(=O)[O-],333.15,isopropanol,CC(C)O,0.014427,0.1828485512148605,-0.7379084764081585,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,25350,20283
c1ccc2c(c1)sc1ccccc12,278.15,isopropanol,CC(C)O,0.002446,0.0325869237556195,-1.4869566355157462,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25368,20301
c1ccc2c(c1)sc1ccccc12,283.15,isopropanol,CC(C)O,0.003473,0.046063787867453,-1.3366403524704809,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25369,20302
c1ccc2c(c1)sc1ccccc12,288.15,isopropanol,CC(C)O,0.004361,0.0575752219812696,-1.2397643789381187,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25370,20303
c1ccc2c(c1)sc1ccccc12,293.15,isopropanol,CC(C)O,0.005775,0.0759299284186866,-1.1195870095437093,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25371,20304
c1ccc2c(c1)sc1ccccc12,298.15,isopropanol,CC(C)O,0.007031,0.0920294678680263,-1.0360730891398868,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25372,20305
c1ccc2c(c1)sc1ccccc12,303.15,isopropanol,CC(C)O,0.008739,0.1139800064803055,-0.9431713226704804,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25373,20306
c1ccc2c(c1)sc1ccccc12,308.15,isopropanol,CC(C)O,0.011053,0.1437145039346198,-0.8424993998483195,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25374,20307
c1ccc2c(c1)sc1ccccc12,313.15,isopropanol,CC(C)O,0.013612,0.1763902715812366,-0.7535253711038289,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25375,20308
c1ccc2c(c1)sc1ccccc12,318.15,isopropanol,CC(C)O,0.016243,0.2098414464826571,-0.6781087287212151,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25376,20309
c1ccc2c(c1)sc1ccccc12,323.15,isopropanol,CC(C)O,0.020196,0.2604317849616738,-0.5843060124576991,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25377,20310
c1ccc2c(c1)sc1ccccc12,328.15,isopropanol,CC(C)O,0.024915,0.3210258573842234,-0.4934599854548867,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,25378,20311
Nc1ccc(Cc2ccc(N)cc2)cc1,293.15,isopropanol,CC(C)O,0.011,0.1453925236305431,-0.8374579251790479,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25449,20376
Nc1ccc(Cc2ccc(N)cc2)cc1,298.15,isopropanol,CC(C)O,0.0136,0.1791972530353164,-0.7466686520441383,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25450,20377
Nc1ccc(Cc2ccc(N)cc2)cc1,303.15,isopropanol,CC(C)O,0.0178,0.2343014790895981,-0.6302249697964508,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25451,20378
Nc1ccc(Cc2ccc(N)cc2)cc1,308.15,isopropanol,CC(C)O,0.0236,0.3107976166169088,-0.5075223202896999,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25452,20379
Nc1ccc(Cc2ccc(N)cc2)cc1,313.15,isopropanol,CC(C)O,0.0312,0.4116431875803009,-0.3854790674764738,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25453,20380
Nc1ccc(Cc2ccc(N)cc2)cc1,318.15,isopropanol,CC(C)O,0.0411,0.5447300902499846,-0.2638186341474857,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25454,20381
Nc1ccc(Cc2ccc(N)cc2)cc1,323.15,isopropanol,CC(C)O,0.0536,0.715579502213196,-0.1453421082991853,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25455,20382
Nc1ccc(Cc2ccc(N)cc2)cc1,328.15,isopropanol,CC(C)O,0.0696,0.939855606701033,-0.0269388634533185,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25456,20383
Nc1ccc(Cc2ccc(N)cc2)cc1,333.15,isopropanol,CC(C)O,0.0898,1.2323775966181358,0.0907437946809653,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,25457,20384
C=C(CC(=O)O)C(=O)O,278.15,water,O,0.0861,5.22946401214511,0.7184571786385131,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25799,20692
C=C(CC(=O)O)C(=O)O,283.15,water,O,0.0869,5.281251617640698,0.722736859317639,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25800,20693
C=C(CC(=O)O)C(=O)O,288.15,water,O,0.0872,5.298043820236472,0.7241155460352388,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25801,20694
C=C(CC(=O)O)C(=O)O,293.15,water,O,0.0905,5.5135780350410455,0.7414335256316406,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25802,20695
C=C(CC(=O)O)C(=O)O,298.15,water,O,0.0939,5.735511214075824,0.7585721332324994,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25803,20696
C=C(CC(=O)O)C(=O)O,303.15,water,O,0.0982,6.018298001708366,0.7794736884378436,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25804,20697
C=C(CC(=O)O)C(=O)O,308.15,water,O,0.1099,6.812776106293725,0.8333241166072504,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25805,20698
C=C(CC(=O)O)C(=O)O,313.15,water,O,0.1251,7.875399676937029,0.8962726034881382,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25806,20699
C=C(CC(=O)O)C(=O)O,318.15,water,O,0.1454,9.351785985350768,0.9708945594834756,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25807,20700
C=C(CC(=O)O)C(=O)O,323.15,water,O,0.1725,11.433030380020677,1.058161357507207,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25808,20701
C=C(CC(=O)O)C(=O)O,328.15,water,O,0.206,14.195568903887116,1.15215280206568,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25809,20702
C=C(CC(=O)O)C(=O)O,333.15,water,O,0.2556,18.739676456257797,1.2727620884474435,Itaconic acid,97-65-4,811.0,No,10.1007/s10953-012-9894-4,25810,20703
O=C(O)C(=O)O,278.15,water,O,0.00924,0.5176738307590782,-0.2859437887446005,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25986,20832
O=C(O)C(=O)O,283.15,water,O,0.01124,0.6308278348666768,-0.2000891519596548,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25987,20833
O=C(O)C(=O)O,288.15,water,O,0.01479,0.8325571505649318,-0.0795859448209429,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25988,20834
O=C(O)C(=O)O,293.15,water,O,0.01863,1.0518837041493516,0.0219677270438614,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25989,20835
O=C(O)C(=O)O,298.15,water,O,0.02301,1.3034944054364532,0.1151091715279065,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25990,20836
O=C(O)C(=O)O,303.15,water,O,0.0269,1.5278025799359416,0.1840672390671009,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25991,20837
O=C(O)C(=O)O,308.15,water,O,0.03421,1.954499641448927,0.2910355950973696,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25992,20838
O=C(O)C(=O)O,313.15,water,O,0.04133,2.3744879969054407,0.3755699785544202,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25993,20839
O=C(O)C(=O)O,318.65,water,O,0.04934,2.852166354194035,0.4551748523865443,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25994,20840
O=C(O)C(=O)O,323.15,water,O,0.05887,3.430715296369312,0.5353846788996313,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25995,20841
O=C(O)C(=O)O,328.15,water,O,0.06956,4.090508362291606,0.6117772848333675,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25996,20842
O=C(O)C(=O)O,333.15,water,O,0.07813,4.625468690311658,0.6651557455730126,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25997,20843
O=C(O)C(=O)O,338.15,water,O,0.0983,5.933718315584303,0.7733269257201155,Oxalic acid,144-62-7,971.0,No,10.1016/0021-9614(87)90139-X,25998,20844
O=C(O)c1ccccc1O,283.15,water,O,0.0001998,0.0110896461859124,-1.9550823097531904,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26138,20960
O=C(O)c1ccccc1O,307.15,water,O,0.0004411,0.0243580441945209,-1.6133575858924878,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26140,20961
O=C(O)c1ccccc1O,317.15,water,O,0.0005725,0.0314993364508841,-1.501698594742296,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26141,20962
O=C(O)c1ccccc1O,318.15,water,O,0.0006772,0.0372481060160618,-1.428895805269652,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26142,20963
O=C(O)c1ccccc1O,320.15,water,O,0.000672,0.0369301692802509,-1.4326187016284586,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26143,20964
O=C(O)c1ccccc1O,323.15,water,O,0.0007425,0.0407529734874772,-1.3898406980383435,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26144,20965
O=C(O)c1ccccc1O,324.15,water,O,0.0007854,0.043089370118185,-1.3656298543961036,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26145,20966
O=C(O)c1ccccc1O,325.15,water,O,0.0008474,0.0464721025246252,-1.3328076784101657,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26146,20967
O=C(O)c1ccccc1O,327.15,water,O,0.0009339,0.0511709727513025,-1.2909763270867554,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26147,20968
O=C(O)c1ccccc1O,328.15,water,O,0.0009645,0.0528235269761981,-1.2771726047352492,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26148,20969
O=C(O)c1ccccc1O,330.65,water,O,0.001108,0.060615687299485,-1.2174149661647649,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26149,20970
O=C(O)c1ccccc1O,334.65,water,O,0.001306,0.0713138141649185,-1.146826335022093,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26150,20971
O=C(O)c1ccccc1O,339.15,water,O,0.00149,0.0811756283445736,-1.0905743410077824,Salicylic acid,69-72-7,338.0,Yes,10.1016/0021-9614(89)90161-4,26151,20972
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,283.15,water,O,8.08e-05,0.0044841680382351,-2.348318121163843,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,26543,21243
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,288.15,water,O,9.161e-05,0.0050810955652041,-2.2940426368058,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,26544,21244
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,293.15,water,O,0.0001037,0.0057466063033123,-2.2405885551119504,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,26545,21245
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,298.15,water,O,0.0001174,0.006498329931411,-2.1871982425518715,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,26546,21246
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,303.15,water,O,0.0001326,0.0073294864610954,-2.1349264530431142,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,26547,21247
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,308.15,water,O,0.0001497,0.0082613694497376,-2.082947955685968,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,26548,21248
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,313.15,water,O,0.0001688,0.0092986407179636,-2.0315805322883183,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,26549,21249
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,318.15,water,O,0.00019,0.010445498383244,-1.9810708338139669,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,26550,21250
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.25,water,O,0.0009,0.0500013709257565,-1.3010180881174005,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26600,21279
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.2,water,O,0.001,0.0557031666327886,-1.2541201152022996,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26601,21280
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.3,water,O,0.001,0.055580462268708,-1.255077845469511,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26602,21281
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,293.25,water,O,0.0011,0.061016827085981,-1.214550379697172,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26603,21282
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,298.25,water,O,0.0012,0.0664924470563677,-1.177227683840283,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26604,21283
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.8,water,O,0.0013,0.0718226443574755,-1.143738609113619,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26605,21284
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,308.0,water,O,0.0014,0.0771799841195308,-1.112495315124571,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26606,21285
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.95,water,O,0.0015,0.0827461008331815,-1.0822524619211935,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26607,21286
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,317.65,water,O,0.0016,0.0881049979717756,-1.0549994544710888,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26608,21287
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,322.75,water,O,0.0017,0.0934129791391966,-1.0295927771219595,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,26609,21288
Cc1ccccc1,295.7,water,O,0.0001122999999999,0.0062161682219941,-2.2064772411673683,Toluene,108-88-3,1140.0,No,10.1016/j.jct.2008.01.019,26673,21341
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,water,O,2.364e-06,0.0001315509146203,-3.8809061280937303,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,26860,21486
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,water,O,4.096e-06,0.0002269484409613,-3.6440727963281296,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,26861,21487
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,water,O,6.91e-06,0.0003812048840547,-3.418841543751328,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,26862,21488
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,water,O,9.39e-06,0.0005157636909403,-3.287549234860492,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,26863,21489
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,water,O,1.58e-05,0.0008640530632466,-3.0634595857993867,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,26864,21490
Nc1ccccc1N,283.15,water,O,0.004467,0.2489979189997589,-0.603804282505461,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,26999,21580
Nc1ccccc1N,285.65,water,O,0.004674,0.2605228494937879,-0.5841541803342036,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27000,21581
Nc1ccccc1N,288.15,water,O,0.004948,0.2757773579128869,-0.5594413934797954,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27001,21582
Nc1ccccc1N,290.65,water,O,0.005174,0.2883206391523921,-0.5401242679511374,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27002,21583
Nc1ccccc1N,293.15,water,O,0.005454,0.3038630609746891,-0.5173220915946727,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27003,21584
Nc1ccccc1N,295.65,water,O,0.005727,0.3189846837350412,-0.4962301693849725,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27004,21585
Nc1ccccc1N,298.15,water,O,0.006081,0.3386153815842062,-0.4702933179771753,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27005,21586
Nc1ccccc1N,300.65,water,O,0.006401,0.3563095120967285,-0.4481725834980486,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27006,21587
Nc1ccccc1N,303.15,water,O,0.00678,0.3772738199128307,-0.4233433306640394,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27007,21588
Nc1ccccc1N,305.65,water,O,0.007173,0.3989875278788572,-0.3990406798973333,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27008,21589
Nc1ccccc1N,308.15,water,O,0.007618,0.4235720698353887,-0.3730726848163971,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27009,21590
Nc1ccccc1N,310.65,water,O,0.008028,0.446157841748058,-0.3505114693753264,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27010,21591
Nc1ccccc1N,313.15,water,O,0.008546,0.4747489682127374,-0.3235359704561403,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27011,21592
Nc1ccccc1N,315.65,water,O,0.009226,0.5123696558895892,-0.2904165984237041,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27012,21593
Nc1ccccc1N,318.15,water,O,0.01021,0.5669904209909908,-0.2464242782250758,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,27013,21594
Clc1ncnc2nc[nH]c12,283.15,water,O,0.0005099,0.0283101350325519,-1.5480580591494737,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27157,21711
Clc1ncnc2nc[nH]c12,288.15,water,O,0.0005553,0.0308136820283047,-1.5112564033048956,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27158,21712
Clc1ncnc2nc[nH]c12,293.15,water,O,0.0006005,0.0332936595092019,-1.4776384662640418,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27159,21713
Clc1ncnc2nc[nH]c12,298.15,water,O,0.000658,0.0364413472657848,-1.438405575187517,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27160,21714
Clc1ncnc2nc[nH]c12,303.15,water,O,0.0007088,0.0392016256904187,-1.4066959224249909,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27161,21715
Clc1ncnc2nc[nH]c12,308.15,water,O,0.0007606,0.0420002616910211,-1.3767480036351385,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27162,21716
Clc1ncnc2nc[nH]c12,313.15,water,O,0.0008148,0.0449136900960057,-1.3476212619602843,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27163,21717
Clc1ncnc2nc[nH]c12,318.15,water,O,0.0008734999999999,0.048054656008468,-1.3182645272290938,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27164,21718
Clc1ncnc2nc[nH]c12,323.15,water,O,0.0009347,0.0513119628459324,-1.2897813718803286,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27165,21719
Clc1ncnc2nc[nH]c12,328.15,water,O,0.0009938,0.0544298193597531,-1.2641631070055903,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,27166,21720
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,288.15,water,O,2.067e-06,0.000114634691571,-3.94068393317226,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27275,21806
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,293.15,water,O,2.688e-06,0.0001489423087665,-3.826981918407137,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27276,21807
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,298.15,water,O,3.462e-06,0.0001916069414448,-3.7175887615592913,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27277,21808
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,303.15,water,O,4.427e-06,0.0002446717770281,-3.611416123773779,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27278,21809
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,308.15,water,O,5.652e-06,0.0003118672947305,-3.5060301669638663,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27279,21810
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,313.15,water,O,7.053e-06,0.0003884638922088,-3.410649342740084,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27280,21811
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,318.15,water,O,8.852e-06,0.0004865621155407,-3.3128617089113765,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27281,21812
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,323.15,water,O,1.091e-05,0.0005983699142829,-3.2230302506873434,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27282,21813
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,328.15,water,O,1.366e-05,0.0007474165599738,-3.126437284027721,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,27283,21814
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.15,water,O,5.729999999999999e-06,0.000318060556875,-3.49749018500658,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27374,21869
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.15,water,O,8.203000000000001e-06,0.0004552099011698,-3.3417883002671016,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27375,21870
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.15,water,O,1.152e-05,0.0006388989504572,-3.194567825298728,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27376,21871
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.15,water,O,1.703e-05,0.0009436472831913,-3.025190306113455,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27377,21872
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.15,water,O,2.472e-05,0.0013681757030685,-2.8638581263196983,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27378,21873
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.15,water,O,3.505e-05,0.0019372054233354,-2.712824323787514,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27379,21874
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.15,water,O,4.995e-05,0.0027562741455022,-2.559677588666563,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27380,21875
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.15,water,O,7.126e-05,0.0039250977540896,-2.406149522731968,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27381,21876
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.15,water,O,9.885e-05,0.0054339125793941,-2.264887352777183,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27382,21877
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.15,water,O,0.0001369,0.0075093641962659,-2.1243968323357065,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,27383,21878
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,water,O,0.0003234,0.0179521271167438,-1.745884085228692,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27451,21923
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,water,O,0.0003665999999999,0.0203388500609002,-1.6916736053131474,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27452,21924
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,water,O,0.0004126,0.0228715764738463,-1.640703899656646,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27453,21925
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,water,O,0.0004635,0.0256645558047129,-1.590666247991237,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27454,21926
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,water,O,0.0005214999999999,0.0288372131834167,-1.5400467119673,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27455,21927
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,water,O,0.000584,0.0322427276158196,-1.4915682256016891,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27456,21928
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,water,O,0.0006485999999999,0.0357464097675034,-1.446767570547106,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27457,21929
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,water,O,0.0007208,0.0396479714301632,-1.4017790282511382,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27458,21930
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,water,O,0.000807,0.04429598999465,-1.3536355875923112,Biapenem,120410-24-4,71339.0,No,10.1016/j.jct.2020.106190,27459,21931
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,278.15,water,O,1.9330000000000002e-07,1.0729627441786083e-05,-4.969415357510797,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27494,21966
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,283.15,water,O,2.5e-07,1.3873164722801313e-05,-4.857824457104647,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27495,21967
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,288.15,water,O,3.078e-07,1.7070389933699825e-05,-4.767756558315848,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27496,21968
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,293.15,water,O,3.863e-07,2.140486660897197e-05,-4.669487474261249,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27497,21969
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,298.15,water,O,4.702e-07,2.6023487673379623e-05,-4.584634499634531,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27498,21970
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,303.15,water,O,5.697e-07,3.148610203421851e-05,-4.501881101504237,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27499,21971
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,308.15,water,O,7.178999999999999e-07,3.961224808792433e-05,-4.402170509666516,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27500,21972
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,313.15,water,O,8.906000000000001e-07,4.905200771569309e-05,-4.309343212096426,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27501,21973
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,318.15,water,O,1.101e-06,6.051748045156113e-05,-4.218119161428127,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27502,21974
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,323.15,water,O,1.361e-06,7.464469998166703e-05,-4.1270010231758025,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,27503,21975
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,water,O,9.388e-08,5.211057030984781e-06,-5.283074173790358,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,27663,22088
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,water,O,1.126e-07,6.248472532609369e-06,-5.204226134933431,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,27664,22089
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,water,O,3.076e-07,1.6941824362012913e-05,-4.771039824956072,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,27670,22090
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,318.15,water,O,3.573e-07,1.9639309431779715e-05,-4.70687378718248,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,27671,22091
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,323.15,water,O,4.134e-07,2.2673100463817432e-05,-4.644489087625684,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.jct.2023.107054,27672,22092
Cc1ncc([N+](=O)[O-])n1CCO,293.15,water,O,0.0008719999999999,0.0483596339360684,-1.315516995241936,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,27842,22225
Cc1ncc([N+](=O)[O-])n1CCO,298.45,water,O,0.001045,0.0578919514328498,-1.237381810905911,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,27843,22226
Cc1ncc([N+](=O)[O-])n1CCO,306.95,water,O,0.001457,0.0805447241877043,-1.0939629013180896,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,27844,22227
Cc1ncc([N+](=O)[O-])n1CCO,308.65,water,O,0.001521,0.0840390673848562,-1.0755187757789129,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,27845,22228
Cc1ncc([N+](=O)[O-])n1CCO,318.05,water,O,0.0021609999999999,0.1190432780581606,-0.9242951225998672,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,27847,22229
Cc1ncc([N+](=O)[O-])n1CCO,322.95,water,O,0.002645,0.1454640669171679,-0.837244274491838,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,27848,22230
Cc1ncc([N+](=O)[O-])n1CCO,298.15,water,O,0.00111,0.0615018223933812,-1.21111201522193,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,27937,22279
Cc1ncc([N+](=O)[O-])n1CCO,303.15,water,O,0.0011899999999999,0.0658470785341411,-1.181463488806181,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,27938,22280
Cc1ncc([N+](=O)[O-])n1CCO,308.15,water,O,0.00128,0.07071824069141,-1.150468552117106,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,27939,22281
Cc1ncc([N+](=O)[O-])n1CCO,318.15,water,O,0.00147,0.0809187674074061,-1.0919507412279623,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,27941,22282
Cc1ncc([N+](=O)[O-])n1CCO,323.15,water,O,0.00159,0.0873430719873741,-1.058771537355109,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,27942,22283
Cc1ncc([N+](=O)[O-])n1CCO,328.15,water,O,0.0017,0.0931738270908448,-1.0307060656112037,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,27943,22284
Cc1ncc([N+](=O)[O-])n1CCO,333.15,water,O,0.00182,0.0995107793380733,-1.0021298724856125,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,27944,22285
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,288.15,water,O,3.543e-07,1.9649250925093466e-05,-4.706654001283431,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27962,22303
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,293.15,water,O,5.678e-07,3.1461779618092275e-05,-4.502216715391746,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27963,22304
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,298.15,water,O,7.358e-07,4.072328225394962e-05,-4.39015722557966,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27964,22305
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,303.15,water,O,8.176e-07,4.5187016684011146e-05,-4.344986330508603,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27965,22306
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,308.15,water,O,9.22e-07,5.087407743601319e-05,-4.29350345330641,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27966,22307
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,313.15,water,O,1.081e-06,5.953877210495969e-05,-4.225200126248569,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27967,22308
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,318.15,water,O,1.2763e-06,7.015301892847125e-05,-4.153953635030985,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27968,22309
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,323.15,water,O,1.4671e-06,8.046381407954686e-05,-4.094399385206944,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27969,22310
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,328.15,water,O,1.7532e-06,9.592643562202375e-05,-4.018061692488702,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,27970,22311
O=C(O)/C=C\C=C/C(=O)O,298.15,water,O,0.0002,0.0110713233404382,-1.9558004653813557,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28060,22336
O=C(O)/C=C\C=C/C(=O)O,303.15,water,O,0.0004,0.0221159793365028,-1.6552938245050042,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28061,22337
O=C(O)/C=C\C=C/C(=O)O,308.15,water,O,0.0006,0.0331266203518947,-1.4798228695026605,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28062,22338
O=C(O)/C=C\C=C/C(=O)O,313.15,water,O,0.0008,0.0440972261572788,-1.3555887280486036,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28063,22339
O=C(O)/C=C\C=C/C(=O)O,318.15,water,O,0.0014,0.0770600906214579,-1.1131704845992187,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28064,22340
O=C(O)/C=C\C=C/C(=O)O,323.15,water,O,0.0021,0.1154177311070984,-0.9377274673462986,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28065,22341
O=C(O)/C=C\C=C/C(=O)O,328.15,water,O,0.0031,0.1701438210882266,-0.7691838180404781,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28066,22342
O=C(O)/C=C\C=C/C(=O)O,333.15,water,O,0.005,0.2742549829357724,-0.5618454729898963,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28067,22343
O=C(O)/C=C\C=C/C(=O)O,338.15,water,O,0.0068,0.3726556236026965,-0.4286923206132783,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28068,22344
O=C(O)/C=C\C=C/C(=O)O,343.15,water,O,0.0106,0.5814762207963952,-0.2354680408462281,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28069,22345
O=C(O)/C=C\C=C/C(=O)O,348.15,water,O,0.0153,0.8407881215401641,-0.0753134325483214,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,28070,22346
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,298.15,water,O,4.714700000000001e-08,2.6093765510009628e-06,-5.583463244693661,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,28101,22362
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,303.15,water,O,6.2683e-08,3.4643537530983567e-06,-5.46037776758587,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,28102,22363
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,308.15,water,O,8.2898e-08,4.574138538498622e-06,-5.339690685904537,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,28103,22364
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,313.15,water,O,1.20145e-07,6.617279279629188e-06,-5.179320535744445,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,28104,22365
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,318.15,water,O,1.67021e-07,9.180454733994842e-06,-5.037135806426913,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,28105,22366
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.15,water,O,4.5398e-08,2.512577183175055e-06,-5.599880588392483,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,28126,22387
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.15,water,O,6.737e-08,3.723394117067654e-06,-5.429060991767456,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,28127,22388
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.15,water,O,1.19642e-07,6.601595974951653e-06,-5.180351058499844,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,28128,22389
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.15,water,O,1.90602e-07,1.0497871356452327e-05,-4.97889875348874,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,28129,22390
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.15,water,O,3.74263e-07,2.057169602728462e-05,-4.686729901551427,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,28130,22391
NCCS(=O)(=O)O,278.15,water,O,0.0066709999999999,0.372778220103591,-0.4285494696151148,Taurine,107-35-7,1123.0,Yes,10.1016/j.molliq.2017.06.043,28210,22443
NCCS(=O)(=O)O,283.15,water,O,0.00809,0.4525970079905918,-0.3442883213876331,Taurine,107-35-7,1123.0,Yes,10.1016/j.molliq.2017.06.043,28211,22444
NCCS(=O)(=O)O,288.15,water,O,0.01014,0.5681184227214665,-0.2455611273632125,Taurine,107-35-7,1123.0,Yes,10.1016/j.molliq.2017.06.043,28212,22445
NCCS(=O)(=O)O,293.15,water,O,0.01213,0.6803754802484641,-0.1672513461245346,Taurine,107-35-7,1123.0,Yes,10.1016/j.molliq.2017.06.043,28213,22446
NCCS(=O)(=O)O,323.15,water,O,0.03183,1.803122687396277,0.2560252778296945,Taurine,107-35-7,1123.0,Yes,10.1016/j.molliq.2017.06.043,28219,22447
Cc1ccc(C(C)C)cc1O,298.15,water,O,0.000144,0.0079709063450682,-2.098492293624924,Carvacrol,499-75-2,10364.0,No,10.1016/j.molliq.2017.06.099,28264,22483
Cc1ccc(C(C)C)cc1O,303.15,water,O,0.0001547,0.0085512565457767,-2.0679700641255128,Carvacrol,499-75-2,10364.0,No,10.1016/j.molliq.2017.06.099,28265,22484
Cc1ccc(C(C)C)cc1O,308.15,water,O,0.0001641999999999,0.0090617003097642,-2.042790304987099,Carvacrol,499-75-2,10364.0,No,10.1016/j.molliq.2017.06.099,28266,22485
Cc1ccc(C(C)C)cc1O,313.15,water,O,0.0001687,0.0092931311150825,-2.0318379354256075,Carvacrol,499-75-2,10364.0,No,10.1016/j.molliq.2017.06.099,28267,22486
Cc1ccc(C(C)C)cc1O,318.15,water,O,0.0001703,0.0093622806578448,-2.0286183439470578,Carvacrol,499-75-2,10364.0,No,10.1016/j.molliq.2017.06.099,28268,22487
Cc1ccc(C(C)C)cc1O,323.15,water,O,0.0001717,0.0094185734832497,-2.0260148695284435,Carvacrol,499-75-2,10364.0,No,10.1016/j.molliq.2017.06.099,28269,22488
Cc1ccccc1,298.15,water,O,0.0001127,0.006238146003251,-2.204944464836291,Toluene,108-88-3,1140.0,No,10.1016/j.molliq.2017.06.099,28273,22492
Cc1ccccc1,308.15,water,O,0.0001177999999999,0.0065007232650785,-2.1870383214251308,Toluene,108-88-3,1140.0,No,10.1016/j.molliq.2017.06.099,28274,22493
Cc1ccccc1,313.15,water,O,0.0001203,0.0066266126685981,-2.178708413565624,Toluene,108-88-3,1140.0,No,10.1016/j.molliq.2017.06.099,28275,22494
Cc1ccccc1,323.15,water,O,0.0001257,0.0068949343035666,-2.161469867520676,Toluene,108-88-3,1140.0,No,10.1016/j.molliq.2017.06.099,28276,22495
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,water,O,1.07e-05,0.0005915764720179,-3.2279891069468727,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,28322,22529
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,water,O,1.18e-05,0.0006509753441953,-3.186435460099517,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,28323,22530
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,water,O,1.29e-05,0.0007101099518261,-3.148674400894544,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,28324,22531
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,water,O,1.41e-05,0.0007744730878727,-3.110993668920188,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,28325,22532
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,water,O,1.52e-05,0.0008330671577045,-3.0793199865345584,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,28326,22533
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,293.2,water,O,7.36e-08,4.0779633952567095e-06,-5.389556676868171,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2018.01.033,28327,22534
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,298.2,water,O,8.019999999999999e-08,4.434012075272092e-06,-5.353203128493318,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2018.01.033,28328,22535
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,303.2,water,O,9.16e-08,5.0532748613601005e-06,-5.296427078661538,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2018.01.033,28329,22536
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,308.2,water,O,1.27e-07,6.990915655969634e-06,-5.155465937517386,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2018.01.033,28330,22537
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,313.2,water,O,1.44e-07,7.909402001614538e-06,-5.101856350537275,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2018.01.033,28331,22538
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,water,O,1.75e-06,9.675229536904264e-05,-4.014338722905597,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,28332,22539
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,water,O,2.83e-06,0.0001557822423896,-3.807482049049332,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,28334,22540
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,water,O,4.17e-06,0.000228542877004,-3.641032309820104,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,28336,22541
N=c1nc(N2CCCCC2)cc(N)n1O,293.2,water,O,0.000243,0.0134671995962657,-1.870722703187925,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,28414,22597
N=c1nc(N2CCCCC2)cc(N)n1O,298.2,water,O,0.00026,0.0143783399533345,-1.8422912523900887,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,28415,22598
N=c1nc(N2CCCCC2)cc(N)n1O,303.2,water,O,0.000271,0.0149542421409751,-1.8252355914813707,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,28416,22599
N=c1nc(N2CCCCC2)cc(N)n1O,308.2,water,O,0.000443,0.0243964394516427,-1.6126735523226738,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,28417,22600
N=c1nc(N2CCCCC2)cc(N)n1O,313.2,water,O,0.000458,0.0251678157144484,-1.599154474730767,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,28418,22601
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,293.15,water,O,7.76e-05,0.0043001447375819,-2.3665169263564003,Fluconazole,86386-73-4,3365.0,Yes,10.1016/j.molliq.2021.115987,28724,22743
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,298.15,water,O,7.99e-05,0.0044224624305183,-2.3543358477993257,Fluconazole,86386-73-4,3365.0,Yes,10.1016/j.molliq.2021.115987,28725,22744
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,303.15,water,O,8.28e-05,0.0045765554583589,-2.339461270521764,Fluconazole,86386-73-4,3365.0,Yes,10.1016/j.molliq.2021.115987,28726,22745
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,308.15,water,O,8.58e-05,0.0047346706810391,-2.324710222865832,Fluconazole,86386-73-4,3365.0,Yes,10.1016/j.molliq.2021.115987,28727,22746
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,313.15,water,O,9.06e-05,0.0049904677900037,-2.3018587431350643,Fluconazole,86386-73-4,3365.0,Yes,10.1016/j.molliq.2021.115987,28728,22747
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,318.15,water,O,9.59e-05,0.0052717317039496,-2.278046700549698,Fluconazole,86386-73-4,3365.0,Yes,10.1016/j.molliq.2021.115987,28729,22748
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,323.15,water,O,0.000104,0.0057045155566009,-2.243781231180604,Fluconazole,86386-73-4,3365.0,Yes,10.1016/j.molliq.2021.115987,28730,22749
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,water,O,4.57e-05,0.0025368147389836,-2.595711247707284,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28805,22800
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,water,O,5.22e-05,0.002896867286414,-2.53807140058439,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28806,22801
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,water,O,5.97e-05,0.0033111202384077,-2.4800250482032684,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28807,22802
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,water,O,6.68e-05,0.0037016310047268,-2.431606875858117,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28808,22803
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,water,O,7.56e-05,0.0041844395742729,-2.37836269922359,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28809,22804
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,water,O,8.5e-05,0.0046981650947963,-2.328071726064322,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28810,22805
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,water,O,9.5e-05,0.0052423992213759,-2.280469909555229,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28811,22806
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,water,O,0.000107,0.0058939162443753,-2.2295960399933987,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28812,22807
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,water,O,0.000121,0.0066516741281731,-2.177069035430096,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28813,22808
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,water,O,0.000136,0.007459989856983,-2.1272617630178536,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,28814,22809
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,water,O,0.0001631,0.009054771698654,-2.043122495241112,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28827,22811
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,water,O,0.0002083,0.0115615262231701,-1.9369848314389069,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28828,22812
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,water,O,0.0002645,0.0146728762574797,-1.833484745031148,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28829,22813
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,water,O,0.0003362,0.0186350856542371,-1.7296686067160416,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28830,22814
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,water,O,0.0004215,0.0233379843375839,-1.6319366559541704,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28831,22815
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,water,O,0.0005339,0.029523258165564,-1.5298357157770677,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28832,22816
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,water,O,0.0006609,0.0364911959656351,-1.4378119027969205,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28833,22817
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,water,O,0.0008255999999999,0.0455095033703789,-1.3418979037746623,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28834,22818
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,water,O,0.001036,0.057003688627413,-1.2440970408415406,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,28835,22819
COc1cccc(C(=O)O)c1OC,278.15,water,O,4.791e-05,0.0026594980909915,-2.5752003170832585,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28836,22820
COc1cccc(C(=O)O)c1OC,283.15,water,O,6.101e-05,0.003385812840992,-2.4703370522432886,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28837,22821
COc1cccc(C(=O)O)c1OC,288.15,water,O,7.769999999999999e-05,0.0043095255245712,-2.3655705426939635,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28838,22822
COc1cccc(C(=O)O)c1OC,293.15,water,O,0.0001002999999999,0.0055581740821404,-2.255067855232441,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28839,22823
COc1cccc(C(=O)O)c1OC,298.15,water,O,0.000125,0.0069190580546131,-2.1599530254172628,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28840,22824
COc1cccc(C(=O)O)c1OC,303.15,water,O,0.0001616,0.0089327252380848,-2.0490160242803954,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28841,22825
COc1cccc(C(=O)O)c1OC,308.15,water,O,0.000202,0.0111481892087136,-1.9527956689860984,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28842,22826
COc1cccc(C(=O)O)c1OC,313.15,water,O,0.0002595,0.0142963043955701,-1.8447762134466577,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28843,22827
COc1cccc(C(=O)O)c1OC,318.15,water,O,0.0003229,0.0177542096036398,-1.7506986572073937,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28844,22828
COc1cccc(C(=O)O)c1OC,323.15,water,O,0.0003994,0.0219140078530157,-1.6592781870549411,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,28845,22829
CC(=O)c1cccc(O)c1,289.15,water,O,0.00073,0.0405088109546169,-1.3924505043707776,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28889,22852
CC(=O)c1cccc(O)c1,292.15,water,O,0.00078,0.0432621541388461,-1.3638918596698713,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28890,22853
CC(=O)c1cccc(O)c1,295.15,water,O,0.001,0.0554409530262985,-1.2561693128387974,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28891,22854
CC(=O)c1cccc(O)c1,298.15,water,O,0.00106,0.0587285303437463,-1.2311508670539832,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28892,22855
CC(=O)c1cccc(O)c1,301.15,water,O,0.00113,0.0625603518153698,-1.2037008176361217,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28893,22856
CC(=O)c1cccc(O)c1,304.15,water,O,0.00154,0.0852171961807027,-1.0694727590733848,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28894,22857
CC(=O)c1cccc(O)c1,307.15,water,O,0.00172,0.0951020378976346,-1.021810176667058,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28895,22858
CC(=O)c1cccc(O)c1,310.15,water,O,0.00199,0.1099455026243273,-0.958822530972451,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28896,22859
CC(=O)c1cccc(O)c1,313.15,water,O,0.00245,0.1352711311739573,-0.8687948782701097,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28897,22860
CC(=O)c1cccc(O)c1,316.15,water,O,0.00291,0.1605519355245496,-0.7943844544539743,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28898,22861
CC(=O)c1cccc(O)c1,319.15,water,O,0.00362,0.1996146282682361,-0.6998076356769648,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28899,22862
CC(=O)c1cccc(O)c1,322.15,water,O,0.00456,0.251352595813596,-0.5997166252889017,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28900,22863
CC(=O)c1cccc(O)c1,325.15,water,O,0.00562,0.3096846073433948,-0.5090803804099487,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,28901,22864
O=C(O)c1ccccc1O,293.15,water,O,0.000205,0.0113613659937117,-1.944569449622656,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.121185,28966,22906
O=C(O)c1ccccc1O,303.15,water,O,0.000306,0.0169171333455514,-1.771673227448564,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.121185,28968,22907
O=C(O)c1ccccc1O,308.15,water,O,0.000372,0.0205338200964797,-1.6875302472934122,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.121185,28969,22908
O=C(O)c1ccccc1O,313.15,water,O,0.00046,0.025347280065233,-1.5960686365687666,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.121185,28970,22909
O=C(NCCO[N+](=O)[O-])c1cccnc1,278.15,water,O,0.0002039,0.011320314484674,-1.9461415080363111,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29200,23050
O=C(NCCO[N+](=O)[O-])c1cccnc1,283.15,water,O,0.0002217,0.0123054475182143,-1.909902587474636,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29201,23051
O=C(NCCO[N+](=O)[O-])c1cccnc1,288.15,water,O,0.0002396,0.0132912423113275,-1.8764344243440167,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29202,23052
O=C(NCCO[N+](=O)[O-])c1cccnc1,293.15,water,O,0.000257,0.0142440143059036,-1.8463675988161008,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29203,23053
O=C(NCCO[N+](=O)[O-])c1cccnc1,298.15,water,O,0.0002752,0.0152352868391979,-1.817149364775199,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29204,23054
O=C(NCCO[N+](=O)[O-])c1cccnc1,303.15,water,O,0.0002905,0.0160599707226328,-1.794255250776552,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29205,23055
O=C(NCCO[N+](=O)[O-])c1cccnc1,308.15,water,O,0.0003073,0.0169613831461687,-1.7705387353189384,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29206,23056
O=C(NCCO[N+](=O)[O-])c1cccnc1,313.15,water,O,0.0003247,0.0178894520023174,-1.7474029627313827,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29207,23057
O=C(NCCO[N+](=O)[O-])c1cccnc1,318.15,water,O,0.0003458,0.0190137699658173,-1.7209317646166775,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29208,23058
O=C(NCCO[N+](=O)[O-])c1cccnc1,323.15,water,O,0.0003669,0.0201301654412974,-1.696152655814411,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,29209,23059
Nc1cc(-c2ccncc2)c[nH]c1=O,278.15,water,O,6.846e-07,3.800055124415324e-05,-4.420210103368518,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29230,23080
Nc1cc(-c2ccncc2)c[nH]c1=O,283.15,water,O,8.068e-07,4.477150212220301e-05,-4.348998334420663,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29231,23081
Nc1cc(-c2ccncc2)c[nH]c1=O,288.15,water,O,9.658e-07,5.3562681761368144e-05,-4.27113768698103,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29232,23082
Nc1cc(-c2ccncc2)c[nH]c1=O,293.15,water,O,1.134e-06,6.283493886514539e-05,-4.201798803126951,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29233,23083
Nc1cc(-c2ccncc2)c[nH]c1=O,298.15,water,O,1.329e-06,7.355432756219424e-05,-4.133391770508283,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29234,23084
Nc1cc(-c2ccncc2)c[nH]c1=O,303.15,water,O,1.534e-06,8.478098489721707e-05,-4.071701542557346,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29235,23085
Nc1cc(-c2ccncc2)c[nH]c1=O,308.15,water,O,1.766e-06,9.744435637760208e-05,-4.011243308573454,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29236,23086
Nc1cc(-c2ccncc2)c[nH]c1=O,313.15,water,O,2.017e-06,0.0001110914114152,-3.954319515488849,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29237,23087
Nc1cc(-c2ccncc2)c[nH]c1=O,318.15,water,O,2.304e-06,0.0001266416373277,-3.897423483191552,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29238,23088
Nc1cc(-c2ccncc2)c[nH]c1=O,323.15,water,O,2.626e-06,0.0001440244159544,-3.841563877242062,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,29239,23089
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,water,O,0.0001052,0.0058400173118139,-2.233585865487919,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29250,23100
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,water,O,0.0001418,0.0078699730257331,-2.1040267561790933,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29251,23101
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,water,O,0.0001871,0.0103783842047882,-1.9838702558871024,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29252,23102
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,water,O,0.0002481,0.0137506166903655,-1.8616778240724836,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29253,23103
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,water,O,0.0003238,0.0179266922566246,-1.746499836886139,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29254,23104
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,water,O,0.0004153,0.0229622670093946,-1.6389852373076963,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29255,23105
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,water,O,0.000537,0.0296464563668858,-1.528027210302439,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29256,23106
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,water,O,0.0006843,0.0377152976706189,-1.423482460235003,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29257,23107
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,water,O,0.0008596,0.0472893046739746,-1.32523707165757,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29258,23108
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,water,O,0.001089,0.0597917610212575,-1.2233586553011768,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.0c00479,29259,23109
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,water,O,0.00014,0.0077700581106611,-2.109575733188132,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29319,23159
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,water,O,0.000172,0.0095406473749177,-2.020422155503913,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29320,23160
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,water,O,0.000228,0.0126363465324715,-1.8983784727418345,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29321,23161
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,water,O,0.000286,0.0158333543176862,-1.8004270695127351,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29322,23162
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,water,O,0.000342,0.0189080652260841,-1.723352908205406,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29323,23163
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,water,O,0.000409,0.022576998077698,-1.6463338039947806,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29324,23164
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,water,O,0.000475,0.0261742146003948,-1.582126341161331,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29325,23165
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,water,O,0.000559,0.030743102130144,-1.512252312176874,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29326,23166
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,water,O,0.000684,0.0375399354340717,-1.4255064786686014,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29327,23167
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,water,O,0.000842,0.0461088197405707,-1.336215994386917,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,29328,23168
O=Cc1cc(C=O)cc(C=O)c1,283.15,water,O,4.1e-05,0.0022752917327007,-2.642962911191792,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29329,23169
O=Cc1cc(C=O)cc(C=O)c1,288.15,water,O,6.1e-05,0.0033832260825917,-2.470668979704969,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29330,23170
O=Cc1cc(C=O)cc(C=O)c1,293.15,water,O,8.8e-05,0.0048765035147683,-2.3118914584277976,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29331,23171
O=Cc1cc(C=O)cc(C=O)c1,298.15,water,O,0.000108,0.0059779645210841,-2.2234466668047825,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29332,23172
O=Cc1cc(C=O)cc(C=O)c1,303.15,water,O,0.000132,0.0072963169856156,-2.1368963065171864,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29333,23173
O=Cc1cc(C=O)cc(C=O)c1,308.15,water,O,0.000152,0.0083883169336937,-2.0763251690562354,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29334,23174
O=Cc1cc(C=O)cc(C=O)c1,313.15,water,O,0.00017,0.0093647560385015,-2.028503531958004,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29335,23175
O=Cc1cc(C=O)cc(C=O)c1,318.15,water,O,0.000185,0.010170565984349,-1.992654878243419,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29336,23176
O=Cc1cc(C=O)cc(C=O)c1,323.15,water,O,0.000198,0.0108615410930464,-1.9641085503712168,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,29337,23177
O=C(O)[C@@H]1CSCN1,283.15,water,O,0.002961,0.1648016997313224,-0.7830383133905578,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,29370,23204
O=C(O)[C@@H]1CSCN1,293.15,water,O,0.003835,0.2133151688627078,-0.670978260729018,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,29371,23205
O=C(O)[C@@H]1CSCN1,303.15,water,O,0.005019,0.278788490056071,-0.5547251603025832,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,29372,23206
O=C(O)[C@@H]1CSCN1,313.15,water,O,0.0062,0.3436104849232602,-0.4639335925857283,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,29373,23207
O=C(O)[C@@H]1CSCN1,323.15,water,O,0.007729,0.4272019918497388,-0.3693667310559661,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,29374,23208
Nc1cccc(C(=O)O)c1,283.15,water,O,0.000506,0.0280934936869341,-1.551394248886404,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29500,23297
Nc1cccc(C(=O)O)c1,288.15,water,O,0.0006284,0.0348725628221688,-1.4575161346823398,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29501,23298
Nc1cccc(C(=O)O)c1,293.15,water,O,0.0007253,0.0402179968130607,-1.3955795646368274,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29502,23299
Nc1cccc(C(=O)O)c1,298.15,water,O,0.0008043,0.0445502539174356,-1.3511498163268396,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29503,23300
Nc1cccc(C(=O)O)c1,303.15,water,O,0.0009764,0.0540162529875963,-1.2674755453475852,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29504,23301
Nc1cccc(C(=O)O)c1,308.15,water,O,0.001185,0.0654633942720875,-1.1840014803078691,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29505,23302
Nc1cccc(C(=O)O)c1,313.15,water,O,0.001352,0.0745655053192282,-1.127462034646883,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29506,23303
Nc1cccc(C(=O)O)c1,318.15,water,O,0.001531,0.0842817697775394,-1.074266353503546,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29507,23304
Nc1cccc(C(=O)O)c1,323.15,water,O,0.001837,0.1009364321603776,-0.9959520505082696,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,29508,23305
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,water,O,9.86e-05,0.0054735922635022,-2.2617275570001185,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29509,23306
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,water,O,0.0001182,0.0065600060338455,-2.183095761163267,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29510,23307
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,water,O,0.0001449,0.0080372228783577,-2.094893988185902,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29511,23308
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,water,O,0.0001741,0.0096485496987084,-2.0155379618047573,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29512,23309
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,water,O,0.000214,0.0118464818581917,-1.9264106063145527,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29513,23310
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,water,O,0.0002631,0.0145447934295726,-1.837292442380744,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29514,23311
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,water,O,0.0003179,0.017546634805707,-1.755806162699525,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29515,23312
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,water,O,0.0003799,0.0209318697525396,-1.6791919762985728,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29516,23313
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,water,O,0.000453,0.0249108199886322,-1.6036119765712018,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29517,23314
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,water,O,0.0005315,0.0291658352523164,-1.5351255817137253,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,29518,23315
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,278.15,water,O,5.173e-07,2.871411316077716e-05,-4.541904592418804,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29591,23371
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,283.15,water,O,5.777e-07,3.205811954689767e-05,-4.494061955916912,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29592,23372
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,288.15,water,O,6.383e-07,3.53997189597816e-05,-4.451000185847109,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29593,23373
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,293.15,water,O,7.05e-07,3.906403253597974e-05,-4.408222927004944,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29594,23374
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,298.15,water,O,7.716e-07,4.270465576523378e-05,-4.369524774555167,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29595,23375
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,303.15,water,O,8.460999999999999e-07,4.676215252687829e-05,-4.330105505871419,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29596,23376
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,308.15,water,O,9.207e-07,5.0802346024344464e-05,-4.294116231773137,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29597,23377
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,313.15,water,O,9.952e-07,5.481311833019852e-05,-4.261115490117642,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29598,23378
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,318.15,water,O,1.076e-06,5.9143330915493005e-05,-4.228094219926882,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29599,23379
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,323.15,water,O,1.163e-06,6.378528206460332e-05,-4.195279519641105,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,29600,23380
O=[N+]([O-])n1cccn1,293.15,water,O,0.001271,0.0705156542614011,-1.1517144602474787,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,29877,23624
O=[N+]([O-])n1cccn1,298.15,water,O,0.001555,0.0861963584014274,-1.0645110817341366,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,29878,23625
O=[N+]([O-])n1cccn1,303.15,water,O,0.0017929999999999,0.0992732203089376,-1.0031678898791476,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,29879,23626
O=[N+]([O-])n1cccn1,308.15,water,O,0.002168,0.1198856150386605,-0.9212329243583782,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,29880,23627
O=[N+]([O-])n1cccn1,313.15,water,O,0.0025069999999999,0.138426165120353,-0.858781812383769,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,29881,23628
O=[N+]([O-])n1cccn1,318.15,water,O,0.0030459999999999,0.1679375527732577,-0.7748521797485857,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,29882,23629
O=[N+]([O-])n1cccn1,323.15,water,O,0.0035399999999999,0.1948424817693101,-0.7103163473211029,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,29883,23630
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,290.7,water,O,5.4e-05,0.0029953903523327,-2.5235465733356373,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,30044,23741
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,297.5,water,O,8.1e-05,0.0044799669599549,-2.3487251889398344,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,30045,23742
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,300.5,water,O,8.8e-05,0.0048608127093337,-2.31329111228688,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,30046,23743
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,301.7,water,O,0.000103,0.005686474570838,-2.24515689862101,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,30047,23744
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,309.5,water,O,0.00013,0.0071529223472562,-2.145516489668444,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,30048,23745
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,312.9,water,O,0.000177,0.0097249695046876,-2.0121117518497265,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,30049,23746
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,320.8,water,O,0.000242,0.0132511880368846,-1.8777451832567225,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,30050,23747
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,323.4,water,O,0.000281,0.0153697449667391,-1.81333333877591,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,30051,23748
c1ccc2[nH]cnc2c1,283.15,water,O,0.0004983,0.0276657708661121,-1.5580572243027244,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30133,23805
c1ccc2[nH]cnc2c1,288.15,water,O,0.0006043,0.0335343436270567,-1.4745101897538373,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30134,23806
c1ccc2[nH]cnc2c1,293.15,water,O,0.0007387,0.0409615781623625,-1.3876233192685012,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30135,23807
c1ccc2[nH]cnc2c1,298.15,water,O,0.0008743,0.0484309535073808,-1.3148769804905756,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30136,23808
c1ccc2[nH]cnc2c1,303.15,water,O,0.0009936,0.0549687351700693,-1.2598842560300705,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30137,23809
c1ccc2[nH]cnc2c1,308.15,water,O,0.001149,0.0634723452117423,-1.1974154548339546,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30138,23810
c1ccc2[nH]cnc2c1,313.15,water,O,0.001328,0.0732400971537662,-1.1352510882737192,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30139,23811
c1ccc2[nH]cnc2c1,318.15,water,O,0.001557,0.0857153055250405,-1.0669416225158788,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30140,23812
c1ccc2[nH]cnc2c1,323.15,water,O,0.001843,0.1012667189371338,-0.9945332610246632,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,30141,23813
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,283.2,water,O,1.0295e-07,5.728906953631718e-06,-5.241928231311648,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,30162,23824
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,288.2,water,O,1.1068e-07,6.145760624786693e-06,-5.211424359367439,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,30163,23825
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,293.2,water,O,1.1239e-07,6.227205486022089e-06,-5.2057068031443325,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,30164,23826
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,299.2,water,O,1.1239e-07,6.210997304511576e-06,-5.206838659232312,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,30165,23827
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,303.2,water,O,1.4416e-07,7.952839981469344e-06,-5.09947775586788,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,30166,23828
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,308.2,water,O,1.6391e-07,9.022685255625644e-06,-5.0446641921534665,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,30167,23829
C=CC(=O)NC(C)(C)C,294.15,water,O,0.0008948,0.049614775539843,-1.304388969077794,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30174,23836
C=CC(=O)NC(C)(C)C,298.15,water,O,0.0009937,0.0550515731912443,-1.2592302658200387,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30175,23837
C=CC(=O)NC(C)(C)C,303.15,water,O,0.001107,0.0612492933924315,-1.2128989172089482,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30176,23838
C=CC(=O)NC(C)(C)C,308.15,water,O,0.001219,0.0673439612868658,-1.1717013412531176,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30177,23839
C=CC(=O)NC(C)(C)C,313.15,water,O,0.001358,0.0748968673146726,-1.125536347005521,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30178,23840
C=CC(=O)NC(C)(C)C,318.15,water,O,0.001527,0.0840612324428227,-1.075404246983526,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30179,23841
C=CC(=O)NC(C)(C)C,323.15,water,O,0.001721,0.0945516681892023,-1.0243308044289448,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30180,23842
C=CC(=O)NC(C)(C)C,328.15,water,O,0.001915,0.1049801849865278,-0.9788926662929928,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30181,23843
C=CC(=O)NC(C)(C)C,333.15,water,O,0.00215,0.1175928190099415,-0.92961919832432,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30182,23844
C=CC(=O)NC(C)(C)C,338.15,water,O,0.002398,0.1308360262230227,-0.883272654822364,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30183,23845
C=CC(=O)NC(C)(C)C,343.15,water,O,0.002671,0.1453561597080757,-0.8375665595554376,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30184,23846
C=CC(=O)NC(C)(C)C,348.15,water,O,0.002967,0.161030109390348,-0.7930929120457963,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30185,23847
C=CC(=O)NC(C)(C)C,353.15,water,O,0.003379,0.1828926771203527,-0.7378036829866214,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,30186,23848
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,278.15,water,O,9e-06,0.0004995731889147,-3.3014008773812296,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30187,23849
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,283.15,water,O,1.2e-05,0.0006659197312532,-3.1765781167376423,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30188,23850
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,288.15,water,O,1.7e-05,0.0009428247984906,-3.025569003039948,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30189,23851
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,293.15,water,O,2.1e-05,0.0011636330957454,-2.9341839351602577,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30190,23852
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,298.15,water,O,2.8e-05,0.0015497186627303,-2.809747136870806,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30191,23853
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,303.15,water,O,3.4e-05,0.0018791701920918,-2.7260338850728867,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30192,23854
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,308.15,water,O,4.4e-05,0.0024279347503058,-2.614762988915935,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30193,23855
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,313.15,water,O,5.3e-05,0.0029192588006498,-2.5347274018561503,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30194,23856
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,318.15,water,O,6.1e-05,0.0033531221091414,-2.474550630776165,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30195,23857
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,323.15,water,O,7.3e-05,0.0040040069747184,-2.397505174679461,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30196,23858
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,328.15,water,O,9.2e-05,0.005034239447559,-2.29806613160044,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30197,23859
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,333.15,water,O,0.00012,0.0065499949919052,-2.183759032067566,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,30198,23860
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,298.15,water,O,2.13e-05,0.0011788852268248,-2.928528474619044,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,30298,23924
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,308.15,water,O,3.78e-05,0.0020858037393014,-2.680726558300818,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,30299,23925
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,318.15,water,O,7.12e-05,0.0039138480248469,-2.4073960420535307,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,30300,23926
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,328.15,water,O,0.000166,0.009084191295211,-2.0417137289679546,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,30301,23927
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,338.15,water,O,0.000375,0.0204187727766771,-1.6899703637345884,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,30302,23928
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,298.2,water,O,1.58e-05,0.0008735472829784,-3.058713582746454,Etoricoxib,202409-33-4,123619.0,Yes,10.1021/acs.jced.7b00709,30345,23953
COc1cc(N)nc(OC)n1,283.15,water,O,0.000298,0.0165417376531967,-1.7814188712310817,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30460,24042
COc1cc(N)nc(OC)n1,288.15,water,O,0.0003469,0.0192455211227901,-1.715670324751879,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30461,24043
COc1cc(N)nc(OC)n1,293.15,water,O,0.0004047,0.0224334799950492,-1.64910335123124,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30462,24044
COc1cc(N)nc(OC)n1,298.15,water,O,0.0004642,0.025703333652344,-1.590010546204638,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30463,24045
COc1cc(N)nc(OC)n1,303.15,water,O,0.0005339,0.029523258165564,-1.5298357157770677,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30464,24046
COc1cc(N)nc(OC)n1,308.15,water,O,0.0006142,0.033911098860256,-1.4696581370513615,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30465,24047
COc1cc(N)nc(OC)n1,313.15,water,O,0.0006951,0.0383109553405609,-1.4166770181040833,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30466,24048
COc1cc(N)nc(OC)n1,318.15,water,O,0.0007877,0.0433307409502085,-1.3632038845212306,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30467,24049
COc1cc(N)nc(OC)n1,323.15,water,O,0.0008972,0.0492514872409026,-1.307580650633068,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,30468,24050
O=C(O)c1cccnc1Cl,273.15,water,O,9.1e-05,0.0050863638103884,-2.2935925794349075,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30819,24319
O=C(O)c1cccnc1Cl,278.15,water,O,0.000104,0.0057733942159571,-2.238568787214755,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30820,24320
O=C(O)c1cccnc1Cl,283.15,water,O,0.00012,0.0066599165921559,-2.176531209837696,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30821,24321
O=C(O)c1cccnc1Cl,288.15,water,O,0.000136,0.0075434960792192,-2.1224273310506945,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30822,24322
O=C(O)c1cccnc1Cl,293.15,water,O,0.000153,0.00847901752282,-2.0716544672170123,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30823,24323
O=C(O)c1cccnc1Cl,298.15,water,O,0.000171,0.0094657068956626,-2.02384694752988,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30824,24324
O=C(O)c1cccnc1Cl,303.15,water,O,0.000191,0.0105581725920919,-1.9764112429620255,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30825,24325
O=C(O)c1cccnc1Cl,308.15,water,O,0.000216,0.0119210029133153,-1.9236872058880328,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30826,24326
O=C(O)c1cccnc1Cl,313.15,water,O,0.000242,0.0133319657195509,-1.8751058117103532,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,30827,24327
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.2,water,O,6e-06,0.0003346078570306,-3.4754638654507586,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30838,24338
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.2,water,O,9e-06,0.0005008316786805,-3.3003082088690663,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30839,24339
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.2,water,O,1.2e-05,0.0006663354204457,-3.176307100291392,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30840,24340
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.2,water,O,1.7e-05,0.0009419368365269,-3.025978218722522,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30841,24341
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.2,water,O,2.5e-05,0.0013822077845164,-2.8594266654380958,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30842,24342
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.2,water,O,3.6e-05,0.0019860745373873,-2.702004456460699,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30843,24343
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.2,water,O,4.8e-05,0.0026423623363049,-2.5780076296177032,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30844,24344
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.2,water,O,6.9e-05,0.0037901827693026,-2.4213398470805423,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30845,24345
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.2,water,O,9.2e-05,0.0050426358664277,-2.2973423915296887,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30846,24346
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.2,water,O,0.000129,0.0070554091380232,-2.15147779675956,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,30847,24347
N=c1nc(N2CCCCC2)cc(N)n1O,278.15,water,O,0.000153,0.0084939673538577,-2.0708894125314323,Minoxidil,,135743713.0,No,10.1021/je1012839,31363,24673
N=c1nc(N2CCCCC2)cc(N)n1O,283.15,water,O,0.000168,0.0093243308506137,-2.030382325022047,Minoxidil,,135743713.0,No,10.1021/je1012839,31364,24674
N=c1nc(N2CCCCC2)cc(N)n1O,288.15,water,O,0.000188,0.0104283163380705,-1.9817858031850784,Minoxidil,,135743713.0,No,10.1021/je1012839,31365,24675
N=c1nc(N2CCCCC2)cc(N)n1O,293.15,water,O,0.000205,0.0113613659937117,-1.944569449622656,Minoxidil,,135743713.0,No,10.1021/je1012839,31366,24676
N=c1nc(N2CCCCC2)cc(N)n1O,298.15,water,O,0.000235,0.0130092603402099,-1.8857473951599464,Minoxidil,,135743713.0,No,10.1021/je1012839,31367,24677
N=c1nc(N2CCCCC2)cc(N)n1O,303.15,water,O,0.000258,0.0142627805467565,-1.8457957999823176,Minoxidil,,135743713.0,No,10.1021/je1012839,31368,24678
N=c1nc(N2CCCCC2)cc(N)n1O,308.15,water,O,0.000287,0.0158406056487698,-1.8002282176398132,Minoxidil,,135743713.0,No,10.1021/je1012839,31369,24679
N=c1nc(N2CCCCC2)cc(N)n1O,313.15,water,O,0.000325,0.0179059859733347,-1.7470017600478274,Minoxidil,,135743713.0,No,10.1021/je1012839,31370,24680
N=c1nc(N2CCCCC2)cc(N)n1O,318.15,water,O,0.000368,0.020234883572875,-1.6938992901013434,Minoxidil,,135743713.0,No,10.1021/je1012839,31371,24681
N=c1nc(N2CCCCC2)cc(N)n1O,323.15,water,O,0.000416,0.0228251844246529,-1.641585704734057,Minoxidil,,135743713.0,No,10.1021/je1012839,31372,24682
N=c1nc(N2CCCCC2)cc(N)n1O,328.15,water,O,0.00047,0.0257281233031592,-1.5895918915513043,Minoxidil,,135743713.0,No,10.1021/je1012839,31373,24683
N=c1nc(N2CCCCC2)cc(N)n1O,333.15,water,O,0.000546,0.0298151800041856,-1.525562564329693,Minoxidil,,135743713.0,No,10.1021/je1012839,31374,24684
CO/N=C(\C(=O)O)c1csc(N)n1,283.67,water,O,0.0003556,0.0197912586589771,-1.7035265852142143,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,31375,24685
CO/N=C(\C(=O)O)c1csc(N)n1,288.48,water,O,0.0004157,0.0230894931799831,-1.636585599848192,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,31376,24686
CO/N=C(\C(=O)O)c1csc(N)n1,293.22,water,O,0.0004835,0.026802062738244,-1.5718317805472009,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,31377,24687
CO/N=C(\C(=O)O)c1csc(N)n1,298.36,water,O,0.0005573,0.0308264419960416,-1.5110765988757429,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,31378,24688
CO/N=C(\C(=O)O)c1csc(N)n1,303.22,water,O,0.0006366,0.035141218612676,-1.4541831822947835,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,31379,24689
O=C(O)c1ccccc1O,298.2,water,O,0.000295,0.016314456870774,-1.7874273798566198,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,31420,24700
O=C(O)c1ccccc1O,308.2,water,O,0.000355,0.0195484731149147,-1.708887158660116,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,31421,24701
O=C(O)c1ccccc1O,318.2,water,O,0.000507,0.0278008469377834,-1.5559419733336106,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,31422,24702
O=C(O)c1ccccc1O,328.2,water,O,0.000699,0.0381682161329032,-1.4182981371884542,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,31423,24703
O=C(O)c1ccccc1O,338.2,water,O,0.000944,0.0513317333011336,-1.2896140708179722,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,31424,24704
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.0,water,O,0.00557,0.3097000001740468,-0.5090587943991461,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,31440,24719
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.0,water,O,0.00803,0.4466139221328653,-0.350067742950118,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,31441,24720
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.0,water,O,0.01141,0.6353860012293998,-0.1969623577427352,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,31442,24721
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.0,water,O,0.01672,0.9340673028013298,-0.0296218302129743,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,31443,24722
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.0,water,O,0.02254,1.263929448606911,0.1017228326996542,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,31444,24723
CC1(C)COP(=O)(C(C)(C)O)OC1,283.55,water,O,0.00713,0.3984919330222767,-0.3995804659350509,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31508,24768
CC1(C)COP(=O)(C(C)(C)O)OC1,288.85,water,O,0.00723,0.4038466891646588,-0.3937834732219574,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31509,24769
CC1(C)COP(=O)(C(C)(C)O)OC1,294.7,water,O,0.007,0.3903296846819069,-0.4085684192457287,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31510,24770
CC1(C)COP(=O)(C(C)(C)O)OC1,298.25,water,O,0.00711,0.3963127713144537,-0.4019619321522504,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31511,24771
CC1(C)COP(=O)(C(C)(C)O)OC1,303.3,water,O,0.00736,0.4090199847848394,-0.388255471773248,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31512,24772
CC1(C)COP(=O)(C(C)(C)O)OC1,308.25,water,O,0.00757,0.4208701390480698,-0.375851886574847,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31513,24773
CC1(C)COP(=O)(C(C)(C)O)OC1,313.35,water,O,0.00805,0.4469354378237457,-0.3497552084608594,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31514,24774
CC1(C)COP(=O)(C(C)(C)O)OC1,318.3,water,O,0.00861,0.4759588374132194,-0.3224306049629029,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31515,24775
CC1(C)COP(=O)(C(C)(C)O)OC1,323.15,water,O,0.00911,0.504235237187856,-0.2973668080417334,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31516,24776
CC1(C)COP(=O)(C(C)(C)O)OC1,328.05,water,O,0.0102,0.5638723977072383,-0.2488191641753141,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31517,24777
CC1(C)COP(=O)(C(C)(C)O)OC1,332.9,water,O,0.0112,0.6167803433994452,-0.2098694755686175,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31518,24778
CC1(C)COP(=O)(C(C)(C)O)OC1,338.15,water,O,0.0128,0.7057327969533763,-0.151359699478286,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31519,24779
CC1(C)COP(=O)(C(C)(C)O)OC1,343.15,water,O,0.0142,0.7818033562009341,-0.1069024695184848,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,31520,24780
O=C(O)c1cc2ccccc2[nH]1,293.15,water,O,6.79e-05,0.0037625901454273,-2.4245130862970545,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31539,24790
O=C(O)c1cc2ccccc2[nH]1,298.15,water,O,6.88e-05,0.0038080355149083,-2.4192990099049982,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31540,24791
O=C(O)c1cc2ccccc2[nH]1,303.15,water,O,7.03e-05,0.0038856017728476,-2.410541711383441,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31541,24792
O=C(O)c1cc2ccccc2[nH]1,308.05,water,O,7.17e-05,0.0039566988493457,-2.402667003321149,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31542,24793
O=C(O)c1cc2ccccc2[nH]1,312.65,water,O,7.88e-05,0.0043412750927548,-2.3623826934333323,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31543,24794
O=C(O)c1cc2ccccc2[nH]1,318.15,water,O,9.36e-05,0.005145286261575,-2.2885904579542173,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31544,24795
O=C(O)c1cc2ccccc2[nH]1,323.15,water,O,0.0001153,0.0063244045854751,-2.19898035511887,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31545,24796
O=C(O)c1cc2ccccc2[nH]1,328.15,water,O,0.0001487,0.0081373245358398,-2.089518362962995,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31546,24797
O=C(O)c1cc2ccccc2[nH]1,333.15,water,O,0.0002001,0.0109229916856404,-1.9616583969224115,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31547,24798
O=C(O)c1cc2ccccc2[nH]1,338.15,water,O,0.0002805,0.0152717983106168,-1.8161098201542392,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31548,24799
O=C(O)c1cc2ccccc2[nH]1,343.15,water,O,0.0004085,0.0221803046178002,-1.654032493672824,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31549,24800
O=C(O)c1cc2ccccc2[nH]1,348.15,water,O,0.0006163,0.0333702131342391,-1.4766410195145696,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31550,24801
O=C(O)c1cc2ccccc2[nH]1,353.15,water,O,0.0009617,0.0519272875148676,-1.2846043627138648,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31551,24802
O=C(O)c1cc2ccccc2[nH]1,358.15,water,O,0.0015485,0.0833871091183198,-1.0789010821139626,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,31552,24803
COc1c(Cl)cccc1NS(=O)(=O)c1ccc(N)cc1,298.0,water,O,1.26e-06,6.966767551521687e-05,-4.156968679601152,4-amino-N-(2-methoxy-3-chlorophenyl)-benzenesulfonamide,,,No,10.1021/je500918t,31822,24916
O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1,298.0,water,O,1.68e-06,9.289027303425298e-05,-4.032029760588902,N-(4-chlorophenyl)-benzene-sulfonamide,4750-28-1,20865.0,No,10.1021/je500918t,31845,24939
CC1(C)COC(=O)[C@@H]1O,288.15,water,O,0.093,5.686569534575652,0.7548503540066696,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,31854,24948
CC1(C)COC(=O)[C@@H]1O,293.15,water,O,0.1413,9.11776403868249,0.959888348775777,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,31855,24949
CC1(C)COC(=O)[C@@H]1O,298.15,water,O,0.2381,17.29593694015542,1.2379440932031034,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,31856,24950
CC1(C)COC(=O)[C@@H]1O,303.15,water,O,0.3137,25.262303674682357,1.4024729514285197,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,31857,24951
CC1(C)COC(=O)[C@@H]1O,308.15,water,O,0.3928,35.69479905670761,1.5526049414477523,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,31858,24952
CC1(C)COC(=O)[C@@H]1O,313.15,water,O,0.4629,47.46852518947547,1.6764057387328428,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,31859,24953
CC1(C)COC(=O)[C@@H]1O,318.15,water,O,0.5528,67.94527815967312,1.8321592809294087,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,31860,24954
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,285.15,water,O,0.08696,5.284187979783293,0.7229782588157807,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31950,25020
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,292.15,water,O,0.1031,6.370731430773657,0.8041892970312619,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31951,25021
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,298.15,water,O,0.1175,7.368953634011316,0.8674058239191295,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31952,25022
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,306.15,water,O,0.1372,8.780147795757179,0.9435018264233648,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31953,25023
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,313.15,water,O,0.1532,9.96441085742986,0.9984516262747426,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31954,25024
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,320.15,water,O,0.1715,11.368199671332697,1.055691692945138,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31955,25025
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,327.15,water,O,0.1877,12.649266418627644,1.1020653397742854,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31956,25026
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,333.15,water,O,0.1996,13.610091984260436,1.1338610604069888,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31957,25027
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,339.15,water,O,0.2111,14.556537598929806,1.1630580864812006,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31958,25028
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,344.15,water,O,0.218,15.121486570228134,1.1795944880905562,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31959,25029
O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,348.15,water,O,0.2223,15.467724862173384,1.1894264382974205,4-nitrophthalic acid,610-27-5,69121.0,No,10.1021/je7002594,31960,25030
C1CN2CN3CCN(CN1C3)C2,275.0,water,O,0.0905,5.556824933432484,0.7448267146471955,"1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (tatd)",51-46-7,66123.0,No,10.1021/je700304z,31979,25049
C1CN2CN3CCN(CN1C3)C2,277.0,water,O,0.0925,5.687244956950571,0.754901934276586,"1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (tatd)",51-46-7,66123.0,No,10.1021/je700304z,31980,25050
C1CN2CN3CCN(CN1C3)C2,279.0,water,O,0.0946,5.824828668277946,0.7652831555322577,"1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (tatd)",51-46-7,66123.0,No,10.1021/je700304z,31981,25051
C1CN2CN3CCN(CN1C3)C2,283.0,water,O,0.0999,6.176715733749168,0.7907576145957596,"1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (tatd)",51-46-7,66123.0,No,10.1021/je700304z,31982,25052
C1CN2CN3CCN(CN1C3)C2,288.0,water,O,0.1047,6.494147306985739,0.8125221355196527,"1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (tatd)",51-46-7,66123.0,No,10.1021/je700304z,31983,25053
C1CN2CN3CCN(CN1C3)C2,293.0,water,O,0.1089,6.771807291623615,0.8307045906986663,"1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (tatd)",51-46-7,66123.0,No,10.1021/je700304z,31984,25054
C1CN2CN3CCN(CN1C3)C2,298.0,water,O,0.1128,7.029878104460149,0.8469477945761126,"1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (tatd)",51-46-7,66123.0,No,10.1021/je700304z,31985,25055
C1CN2CN3CCN(CN1C3)C2,303.0,water,O,0.1189,7.445123447807959,0.8718719031973045,"1,3,6,8-tetraazatricyclo[4.4.1.13,8]dodecane (tatd)",51-46-7,66123.0,No,10.1021/je700304z,31986,25056
O=C(O)c1ccc(O)c(O)c1,293.15,water,O,0.002123,0.1178855655324502,-0.9285393687249428,Protocatechuic acid,99-50-3,72.0,No,10.1021/je800205e,32129,25148
O=C(O)c1ccc(O)c(O)c1,298.15,water,O,0.002227,0.1235296300448108,-0.9082288592339056,Protocatechuic acid,99-50-3,72.0,No,10.1021/je800205e,32130,25149
O=C(O)c1ccc(O)c(O)c1,303.15,water,O,0.0022861,0.1266372970874583,-0.8974383675118494,Protocatechuic acid,99-50-3,72.0,No,10.1021/je800205e,32131,25150
O=C(O)c1ccc(O)c(O)c1,308.15,water,O,0.0023829,0.1317974955560739,-0.8800928422193328,Protocatechuic acid,99-50-3,72.0,No,10.1021/je800205e,32132,25151
O=C(O)c1ccc(O)c(O)c1,313.15,water,O,0.002442,0.1348283482452325,-0.8702187859007459,Protocatechuic acid,99-50-3,72.0,No,10.1021/je800205e,32133,25152
O=C(O)c1ccc(O)c(O)c1,318.15,water,O,0.0025566,0.1408859111519248,-0.8511324349595312,Protocatechuic acid,99-50-3,72.0,No,10.1021/je800205e,32134,25153
Clc1ccc2c(Cl)ccnc2c1,298.0,water,O,2.84e-05,0.001570329908198,-2.804009097744638,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,32224,25190
Clc1ccc2c(Cl)ccnc2c1,303.3,water,O,2.9e-05,0.0015998124724432,-2.795930921691699,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,32225,25191
Clc1ccc2c(Cl)ccnc2c1,308.2,water,O,3.01e-05,0.001656951720865,-2.7806901455742548,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,32226,25192
Clc1ccc2c(Cl)ccnc2c1,313.1,water,O,3.21e-05,0.0017632710309736,-2.753680927513801,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,32227,25193
Clc1ccc2c(Cl)ccnc2c1,318.3,water,O,3.45e-05,0.0018907967885747,-2.7233551439962884,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,32228,25194
Clc1ccc2c(Cl)ccnc2c1,323.3,water,O,3.88e-05,0.0021218073688637,-2.6732940466537736,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,32229,25195
Clc1ccc2c(Cl)ccnc2c1,327.7,water,O,4.2e-05,0.0022923671720565,-2.6397158195027024,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,32230,25196
Clc1ccc2c(Cl)ccnc2c1,333.3,water,O,4.85e-05,0.0026406270983537,-2.57829292426135,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,32231,25197
CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,303.2,water,O,6e-06,0.0003310024924656,-3.4801687359524123,Chlordiazepoxide,58-25-3,2712.0,No,10.1021/je900330p,32357,25310
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,273.2,water,O,2.06e-07,1.1512893221961782e-05,-4.938815523247929,Luteolin,491-70-3,5280445.0,No,10.1021/je900381r,32359,25312
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,283.2,water,O,2.72e-07,1.513611417981745e-05,-4.819985604814003,Luteolin,491-70-3,5280445.0,No,10.1021/je900381r,32360,25313
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,293.2,water,O,3.49e-07,1.933708718609441e-05,-4.713608944641765,Luteolin,491-70-3,5280445.0,No,10.1021/je900381r,32361,25314
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,323.2,water,O,9.48e-07,5.184241381910207e-05,-4.285314785611402,Luteolin,491-70-3,5280445.0,No,10.1021/je900381r,32364,25315
NCCS(=O)(=O)O,278.05,water,O,0.00796,0.4453860277069978,-0.3512634114262082,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32511,25414
NCCS(=O)(=O)O,281.25,water,O,0.00932,0.5221301329389073,-0.2822212422586186,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32512,25415
NCCS(=O)(=O)O,288.75,water,O,0.01191,0.6684221399937367,-0.1749491735035638,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32513,25416
NCCS(=O)(=O)O,289.85,water,O,0.01281,0.7194584104476596,-0.142994306154245,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32514,25417
NCCS(=O)(=O)O,305.35,water,O,0.0203,1.14439060754578,0.0585742847258686,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32516,25418
NCCS(=O)(=O)O,308.25,water,O,0.02126,1.1985276021789724,0.0786480403187581,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32517,25419
NCCS(=O)(=O)O,310.95,water,O,0.02332,1.3161601201694342,0.1193087274814939,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32518,25420
NCCS(=O)(=O)O,314.85,water,O,0.02615,1.477965705787526,0.16966435695459,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32519,25421
NCCS(=O)(=O)O,318.35,water,O,0.0291,1.6473141952894166,0.2167764408616867,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32520,25422
NCCS(=O)(=O)O,321.55,water,O,0.03214,1.8225756381858704,0.260685560894046,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32521,25423
NCCS(=O)(=O)O,331.75,water,O,0.04028,2.292271340728612,0.3602660246419026,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32522,25424
NCCS(=O)(=O)O,340.95,water,O,0.04767,2.720260828708707,0.4346105477981897,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32523,25425
NCCS(=O)(=O)O,345.15,water,O,0.05261,3.010415254329322,0.4786264059676227,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32524,25426
NCCS(=O)(=O)O,350.25,water,O,0.05854,3.360378694799679,0.5263882225667363,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32525,25427
NCCS(=O)(=O)O,353.55,water,O,0.06459,3.723828707366148,0.5709896956292259,Taurine,107-35-7,1123.0,Yes,10.1021/je9009877,32526,25428
CCOC(=O)c1ccc(N)cc1,298.15,water,O,0.000105,0.0058118925134932,-2.235682426244012,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,32586,25450
CCOC(=O)c1ccc(N)cc1,303.15,water,O,0.0001264999999999,0.0069922653153453,-2.1553821011396197,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,32587,25451
CCOC(=O)c1ccc(N)cc1,308.15,water,O,0.000159,0.0087746824351233,-2.0567685921463803,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,32588,25452
CCOC(=O)c1ccc(N)cc1,313.15,water,O,0.0001864,0.0102683479917559,-1.988499421619369,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,32589,25453
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,283.65,ethyl acetate,CCOC(C)=O,2.47e-05,0.0002557447745764,-3.592193231108728,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,32650,25512
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,293.35,ethyl acetate,CCOC(C)=O,4.17e-05,0.000426105580434,-3.3704827780833715,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,32651,25513
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,303.65,ethyl acetate,CCOC(C)=O,5.9e-05,0.0005943821552014,-3.225934237628844,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,32652,25514
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,305.35,ethyl acetate,CCOC(C)=O,6.26e-05,0.0006291612832583,-3.201238010436232,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,32653,25515
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,317.95,ethyl acetate,CCOC(C)=O,8.83e-05,0.0008718986392717,-3.0595340001174645,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,32654,25516
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,329.45,ethyl acetate,CCOC(C)=O,0.000123,0.0011947653810021,-2.9227173698121,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,32655,25517
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,333.65,ethyl acetate,CCOC(C)=O,0.000148,0.0014289328889395,-2.8449881677434194,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,32656,25518
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,322.4,ethyl acetate,CCOC(C)=O,0.00134,0.0131644898611621,-1.8805959656331035,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,32714,25566
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,331.0,ethyl acetate,CCOC(C)=O,0.00173,0.016793855095769,-1.7748495984039392,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,32715,25567
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.4,ethyl acetate,CCOC(C)=O,0.00232,0.0222935570006671,-1.651820633066742,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,32716,25568
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.8,ethyl acetate,CCOC(C)=O,0.00299,0.0287342900699067,-1.5415995283904116,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,32717,25569
C=C(CC(=O)O)C(=O)O,283.15,ethyl acetate,CCOC(C)=O,0.0073,0.0761899265905016,-1.1181024448723942,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32827,25670
C=C(CC(=O)O)C(=O)O,288.15,ethyl acetate,CCOC(C)=O,0.0084,0.0871556426855996,-1.0597044902764368,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32828,25671
C=C(CC(=O)O)C(=O)O,293.15,ethyl acetate,CCOC(C)=O,0.0096,0.0990672052503066,-1.004070088561807,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32829,25672
C=C(CC(=O)O)C(=O)O,298.15,ethyl acetate,CCOC(C)=O,0.011,0.1129117050546041,-0.9472610343626584,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32830,25673
C=C(CC(=O)O)C(=O)O,303.15,ethyl acetate,CCOC(C)=O,0.0126,0.1286639919862673,-0.8905429781127671,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32831,25674
C=C(CC(=O)O)C(=O)O,308.15,ethyl acetate,CCOC(C)=O,0.014,0.142172245439129,-0.8471851773692726,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32832,25675
C=C(CC(=O)O)C(=O)O,313.15,ethyl acetate,CCOC(C)=O,0.0158,0.1595933659799315,-0.7969851654802098,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32833,25676
C=C(CC(=O)O)C(=O)O,318.15,ethyl acetate,CCOC(C)=O,0.0182,0.1829564283382296,-0.7376523265830894,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32834,25677
C=C(CC(=O)O)C(=O)O,323.15,ethyl acetate,CCOC(C)=O,0.0204,0.2040512014755752,-0.6902608437102337,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32835,25678
C=C(CC(=O)O)C(=O)O,328.15,ethyl acetate,CCOC(C)=O,0.0232,0.2309838683070925,-0.6364183497608887,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,32836,25679
CP(=O)(O)O,288.38,ethyl acetate,CCOC(C)=O,0.01285,0.1339156934568044,-0.8731685254351853,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,32966,25769
CP(=O)(O)O,293.25,ethyl acetate,CCOC(C)=O,0.01478,0.1533076383726258,-0.8144362063951984,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,32967,25770
CP(=O)(O)O,298.25,ethyl acetate,CCOC(C)=O,0.01664,0.1717422696579281,-0.7651228019857969,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,32968,25771
CP(=O)(O)O,303.17,ethyl acetate,CCOC(C)=O,0.01868,0.1918863451186601,-0.7169559291239017,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,32969,25772
CP(=O)(O)O,308.4,ethyl acetate,CCOC(C)=O,0.02095,0.2141360403620688,-0.6693102322238927,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,32970,25773
CP(=O)(O)O,313.32,ethyl acetate,CCOC(C)=O,0.02316,0.2356269678061855,-0.6277750054844057,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,32971,25774
CP(=O)(O)O,318.44,ethyl acetate,CCOC(C)=O,0.02532,0.2563106369203631,-0.591233370171742,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,32972,25775
O=C(O)C(=O)O,288.15,ethyl acetate,CCOC(C)=O,0.004337,0.0448156598668299,-1.3485702046317043,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,33108,25892
O=C(O)C(=O)O,293.15,ethyl acetate,CCOC(C)=O,0.0047599999999999,0.0488819407442281,-1.31085155976679,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,33109,25893
O=C(O)C(=O)O,298.15,ethyl acetate,CCOC(C)=O,0.005558,0.0567389972439419,-1.2461183438181174,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,33110,25894
O=C(O)C(=O)O,303.15,ethyl acetate,CCOC(C)=O,0.006306,0.0639854013683093,-1.1939191014598167,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,33111,25895
O=C(O)C(=O)O,308.15,ethyl acetate,CCOC(C)=O,0.007296,0.0735916864360769,-1.133171244614511,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,33112,25896
O=C(O)C(=O)O,315.15,ethyl acetate,CCOC(C)=O,0.00856,0.0855846271190755,-1.0676042371561507,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,33113,25897
O=C(O)C(=O)O,318.15,ethyl acetate,CCOC(C)=O,0.0102099999999999,0.1018080205439658,-0.9922180064710237,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,33114,25898
O=C(O)C(=O)O,323.15,ethyl acetate,CCOC(C)=O,0.01269,0.125940627141358,-0.8998341483902128,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,33115,25899
C/C=C/C=C/C(=O)O,285.15,ethyl acetate,CCOC(C)=O,0.02662,0.282580794980522,-0.5488573574110437,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33189,25968
C/C=C/C=C/C(=O)O,289.15,ethyl acetate,CCOC(C)=O,0.03137,0.3328224455848024,-0.4777873925228025,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33190,25969
C/C=C/C=C/C(=O)O,293.15,ethyl acetate,CCOC(C)=O,0.03575,0.3789271371161264,-0.4214442913263125,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33191,25970
C/C=C/C=C/C(=O)O,298.15,ethyl acetate,CCOC(C)=O,0.04522,0.4808059317082981,-0.3180301830762584,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33192,25971
C/C=C/C=C/C(=O)O,303.15,ethyl acetate,CCOC(C)=O,0.05421,0.5779154287668895,-0.2381357108998089,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33193,25972
C/C=C/C=C/C(=O)O,308.15,ethyl acetate,CCOC(C)=O,0.06265,0.6692416996461739,-0.1744170064992201,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33194,25973
C/C=C/C=C/C(=O)O,312.65,ethyl acetate,CCOC(C)=O,0.07132,0.7639500695902409,-0.1169350252071009,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33195,25974
C/C=C/C=C/C(=O)O,318.15,ethyl acetate,CCOC(C)=O,0.08615,0.930421374408244,-0.0313203211934864,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33196,25975
C/C=C/C=C/C(=O)O,323.15,ethyl acetate,CCOC(C)=O,0.10205,1.113572813365005,0.046718619581783,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,33197,25976
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,ethyl acetate,CCOC(C)=O,5.38e-06,5.573756286008157e-05,-4.253852024850524,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,33198,25977
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,ethyl acetate,CCOC(C)=O,7.88e-06,8.053450189769564e-05,-4.094018023064786,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,33199,25978
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,ethyl acetate,CCOC(C)=O,1.58e-05,0.0001592662285469,-3.797876303989052,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,33200,25979
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,ethyl acetate,CCOC(C)=O,4.24e-05,0.0004214708872109,-3.375232418572572,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,33201,25980
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,ethyl acetate,CCOC(C)=O,6.74e-05,0.0006605562652691,-3.180090183870534,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,33202,25981
Nc1ccc(N2CCOCC2=O)cc1,278.15,ethyl acetate,CCOC(C)=O,0.000559,0.0058308023781462,-2.2342716777583465,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33311,26080
Nc1ccc(N2CCOCC2=O)cc1,283.15,ethyl acetate,CCOC(C)=O,0.000794,0.0082330013400988,-2.0844418138976617,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33312,26081
Nc1ccc(N2CCOCC2=O)cc1,288.15,ethyl acetate,CCOC(C)=O,0.001095,0.011278274846589,-1.94775732605352,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33313,26082
Nc1ccc(N2CCOCC2=O)cc1,293.15,ethyl acetate,CCOC(C)=O,0.001494,0.0152921739202719,-1.8155307713262463,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33314,26083
Nc1ccc(N2CCOCC2=O)cc1,298.15,ethyl acetate,CCOC(C)=O,0.00196,0.0199365816587827,-1.70034930409824,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33315,26084
Nc1ccc(N2CCOCC2=O)cc1,303.15,ethyl acetate,CCOC(C)=O,0.002569,0.0259693357943318,-1.585539157977374,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33316,26085
Nc1ccc(N2CCOCC2=O)cc1,308.15,ethyl acetate,CCOC(C)=O,0.003258,0.0327289462770931,-1.4850679767699233,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33317,26086
Nc1ccc(N2CCOCC2=O)cc1,313.15,ethyl acetate,CCOC(C)=O,0.004116,0.0410873110000698,-1.3862922806423674,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33318,26087
Nc1ccc(N2CCOCC2=O)cc1,318.15,ethyl acetate,CCOC(C)=O,0.005095,0.0505431014833712,-1.2963381119256765,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33319,26088
Nc1ccc(N2CCOCC2=O)cc1,323.15,ethyl acetate,CCOC(C)=O,0.006203,0.0611592097376512,-1.2135381349143064,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33320,26089
Nc1ccc(N2CCOCC2=O)cc1,328.15,ethyl acetate,CCOC(C)=O,0.007427,0.0727696494585418,-1.138049717130048,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33321,26090
Nc1ccc(N2CCOCC2=O)cc1,333.15,ethyl acetate,CCOC(C)=O,0.008733,0.0851086239073134,-1.070026431388983,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,33322,26091
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,273.15,ethyl acetate,CCOC(C)=O,0.02544,0.2741148111455569,-0.5620674977512599,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33323,26092
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,278.15,ethyl acetate,CCOC(C)=O,0.02917,0.3132325721843248,-0.5041330831901067,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33324,26093
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,283.15,ethyl acetate,CCOC(C)=O,0.03285,0.3519121445161136,-0.4535657453690587,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33325,26094
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,288.15,ethyl acetate,CCOC(C)=O,0.03641,0.3887596087598445,-0.4103188636119055,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33326,26095
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,293.15,ethyl acetate,CCOC(C)=O,0.04097,0.4366194529969579,-0.3598969187848491,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33327,26096
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,298.15,ethyl acetate,CCOC(C)=O,0.04491,0.4773548387718098,-0.3211586707920807,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33328,26097
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,303.15,ethyl acetate,CCOC(C)=O,0.04941,0.524084375435218,-0.2805987877567019,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33329,26098
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,308.15,ethyl acetate,CCOC(C)=O,0.05479,0.5804124166680528,-0.2362633053439878,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33330,26099
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,313.15,ethyl acetate,CCOC(C)=O,0.05989,0.6333105882747624,-0.1983832509733735,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33331,26100
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,318.15,ethyl acetate,CCOC(C)=O,0.06457,0.6812692793502582,-0.1666811943711434,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,33332,26101
Cc1ccc(S(C)(=O)=O)cc1,278.15,ethyl acetate,CCOC(C)=O,0.06113,0.6787699534462566,-0.1682773904870998,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33469,26238
Cc1ccc(S(C)(=O)=O)cc1,283.15,ethyl acetate,CCOC(C)=O,0.07319,0.8181892196506937,-0.0871462470046705,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33470,26239
Cc1ccc(S(C)(=O)=O)cc1,288.15,ethyl acetate,CCOC(C)=O,0.0872199999999999,0.9831113463599536,-0.0073972915563061,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33471,26240
Cc1ccc(S(C)(=O)=O)cc1,293.15,ethyl acetate,CCOC(C)=O,0.1033,1.1773957446114989,0.0709224618353449,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33472,26241
Cc1ccc(S(C)(=O)=O)cc1,298.15,ethyl acetate,CCOC(C)=O,0.1227999999999999,1.4211578420509086,0.1526423158759595,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33473,26242
Cc1ccc(S(C)(=O)=O)cc1,303.15,ethyl acetate,CCOC(C)=O,0.1436,1.6906642950453092,0.2280573809370632,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33474,26243
Cc1ccc(S(C)(=O)=O)cc1,308.15,ethyl acetate,CCOC(C)=O,0.1707,2.061035905006709,0.314085557626113,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33475,26244
Cc1ccc(S(C)(=O)=O)cc1,313.15,ethyl acetate,CCOC(C)=O,0.2027,2.52739483054699,0.4026730928630809,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33476,26245
Cc1ccc(S(C)(=O)=O)cc1,318.15,ethyl acetate,CCOC(C)=O,0.2357999999999999,3.0453420593938163,0.4836360806023667,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,33477,26246
COc1cc(Cl)nc(N)n1,273.15,ethyl acetate,CCOC(C)=O,0.005473,0.0577873590923195,-1.2381671525286,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33559,26328
COc1cc(Cl)nc(N)n1,278.15,ethyl acetate,CCOC(C)=O,0.006866,0.0720725062874345,-1.1422303752920606,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33560,26329
COc1cc(Cl)nc(N)n1,283.15,ethyl acetate,CCOC(C)=O,0.008559,0.0894435171650292,-1.0484511314687066,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33561,26330
COc1cc(Cl)nc(N)n1,288.15,ethyl acetate,CCOC(C)=O,0.01046,0.1087554605822672,-0.963548928017376,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33562,26331
COc1cc(Cl)nc(N)n1,293.15,ethyl acetate,CCOC(C)=O,0.01288,0.1333568172466747,-0.8749847781223203,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33563,26332
COc1cc(Cl)nc(N)n1,298.15,ethyl acetate,CCOC(C)=O,0.01553,0.1601443206564791,-0.7954884585067934,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33564,26333
COc1cc(Cl)nc(N)n1,303.15,ethyl acetate,CCOC(C)=O,0.01878,0.1929784419983783,-0.7144912041739802,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33565,26334
COc1cc(Cl)nc(N)n1,308.15,ethyl acetate,CCOC(C)=O,0.02298,0.2355104987899435,-0.6279897277499152,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33566,26335
COc1cc(Cl)nc(N)n1,313.15,ethyl acetate,CCOC(C)=O,0.02764,0.2825869239476262,-0.5488479379891479,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33567,26336
COc1cc(Cl)nc(N)n1,318.15,ethyl acetate,CCOC(C)=O,0.03295,0.3362836889369854,-0.4732941971410719,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33568,26337
COc1cc(Cl)nc(N)n1,323.15,ethyl acetate,CCOC(C)=O,0.03894,0.3970116130063259,-0.4011967894817171,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,33569,26338
O=Cc1cccc([N+](=O)[O-])c1,273.15,ethyl acetate,CCOC(C)=O,0.1462,1.798105624778645,0.2548151995836235,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33585,26354
O=Cc1cccc([N+](=O)[O-])c1,275.65,ethyl acetate,CCOC(C)=O,0.1641,2.054602167529973,0.3127277419431243,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33586,26355
O=Cc1cccc([N+](=O)[O-])c1,278.15,ethyl acetate,CCOC(C)=O,0.1853,2.3711082350560635,0.3749513788684163,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33587,26356
O=Cc1cccc([N+](=O)[O-])c1,280.65,ethyl acetate,CCOC(C)=O,0.206,2.697146935491302,0.4309046066437785,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33588,26357
O=Cc1cccc([N+](=O)[O-])c1,283.15,ethyl acetate,CCOC(C)=O,0.229,3.0773282321382167,0.4881738211755965,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33589,26358
O=Cc1cccc([N+](=O)[O-])c1,285.65,ethyl acetate,CCOC(C)=O,0.2559,3.5510890786083564,0.5503615666589344,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33590,26359
O=Cc1cccc([N+](=O)[O-])c1,288.15,ethyl acetate,CCOC(C)=O,0.2846,4.092971321853202,0.6120387016927803,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33591,26360
O=Cc1cccc([N+](=O)[O-])c1,290.65,ethyl acetate,CCOC(C)=O,0.3159,4.73584350996192,0.6753973432328383,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33592,26361
O=Cc1cccc([N+](=O)[O-])c1,293.15,ethyl acetate,CCOC(C)=O,0.3476,5.445466936787016,0.7360351254830583,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33593,26362
O=Cc1cccc([N+](=O)[O-])c1,295.65,ethyl acetate,CCOC(C)=O,0.3848,6.37104274516411,0.8042105188988089,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33594,26363
O=Cc1cccc([N+](=O)[O-])c1,298.15,ethyl acetate,CCOC(C)=O,0.4246,7.491222636672809,0.8745527043519687,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33595,26364
O=Cc1cccc([N+](=O)[O-])c1,300.65,ethyl acetate,CCOC(C)=O,0.4653,8.802754664354017,0.9446185980959676,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33596,26365
O=Cc1cccc([N+](=O)[O-])c1,303.15,ethyl acetate,CCOC(C)=O,0.5106,10.519532630805612,1.0219964451056438,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,33597,26366
c1ccc(-c2nnn[nH]2)cc1,283.15,ethyl acetate,CCOC(C)=O,0.006275,0.0654244727160332,-1.18425976884001,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33763,26525
c1ccc(-c2nnn[nH]2)cc1,285.65,ethyl acetate,CCOC(C)=O,0.006479,0.0673369612795938,-1.1717464859473523,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33764,26526
c1ccc(-c2nnn[nH]2)cc1,288.15,ethyl acetate,CCOC(C)=O,0.006649,0.0688662351838724,-1.1619936586084267,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33765,26527
c1ccc(-c2nnn[nH]2)cc1,290.65,ethyl acetate,CCOC(C)=O,0.006912,0.0713811109880577,-1.1464166968927134,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33766,26528
c1ccc(-c2nnn[nH]2)cc1,293.15,ethyl acetate,CCOC(C)=O,0.007166,0.0737682485957486,-1.132130527429939,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33767,26529
c1ccc(-c2nnn[nH]2)cc1,295.65,ethyl acetate,CCOC(C)=O,0.007456,0.0765152344496127,-1.1162520866934418,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33768,26530
c1ccc(-c2nnn[nH]2)cc1,298.15,ethyl acetate,CCOC(C)=O,0.007727,0.0790537197985561,-1.1020776899319176,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33769,26531
c1ccc(-c2nnn[nH]2)cc1,300.65,ethyl acetate,CCOC(C)=O,0.008044,0.0820305045730215,-1.0860246170775183,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33770,26532
c1ccc(-c2nnn[nH]2)cc1,303.15,ethyl acetate,CCOC(C)=O,0.00838,0.0852076015469214,-1.0695216591931684,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33771,26533
c1ccc(-c2nnn[nH]2)cc1,305.65,ethyl acetate,CCOC(C)=O,0.008781,0.0889924623635709,-1.050646776417316,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33772,26534
c1ccc(-c2nnn[nH]2)cc1,308.15,ethyl acetate,CCOC(C)=O,0.009175,0.0927198710293625,-1.0328271811350034,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33773,26535
c1ccc(-c2nnn[nH]2)cc1,310.65,ethyl acetate,CCOC(C)=O,0.00961,0.0967961395340314,-1.0141419630686757,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33774,26536
c1ccc(-c2nnn[nH]2)cc1,313.15,ethyl acetate,CCOC(C)=O,0.01008,0.1012282063477243,-0.9946984583029898,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33775,26537
c1ccc(-c2nnn[nH]2)cc1,315.65,ethyl acetate,CCOC(C)=O,0.01056,0.1057197143161555,-0.9758440191222876,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33776,26538
c1ccc(-c2nnn[nH]2)cc1,318.15,ethyl acetate,CCOC(C)=O,0.01112,0.1109840341814332,-0.9547394929756938,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,33777,26539
S=c1[nH]c2ccccc2s1,273.15,ethyl acetate,CCOC(C)=O,0.02739,0.2957176723881776,-0.529122720819403,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33778,26540
S=c1[nH]c2ccccc2s1,275.65,ethyl acetate,CCOC(C)=O,0.02856,0.3076916475208492,-0.5118842927835439,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33779,26541
S=c1[nH]c2ccccc2s1,278.15,ethyl acetate,CCOC(C)=O,0.02971,0.319208738730023,-0.4959252278154232,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33780,26542
S=c1[nH]c2ccccc2s1,280.65,ethyl acetate,CCOC(C)=O,0.03087,0.3311406375165509,-0.4799875194405242,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33781,26543
S=c1[nH]c2ccccc2s1,283.15,ethyl acetate,CCOC(C)=O,0.03228,0.3456022220963807,-0.4614234738288678,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33782,26544
S=c1[nH]c2ccccc2s1,285.65,ethyl acetate,CCOC(C)=O,0.03359,0.3588981122005933,-0.4450288260440839,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33783,26545
S=c1[nH]c2ccccc2s1,288.15,ethyl acetate,CCOC(C)=O,0.03475,0.3703972387149469,-0.4313322596124885,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33784,26546
S=c1[nH]c2ccccc2s1,290.65,ethyl acetate,CCOC(C)=O,0.03609,0.3839880455470241,-0.4156822960329289,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33785,26547
S=c1[nH]c2ccccc2s1,293.15,ethyl acetate,CCOC(C)=O,0.03737,0.3967646904602065,-0.4014669842512708,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33786,26548
S=c1[nH]c2ccccc2s1,295.65,ethyl acetate,CCOC(C)=O,0.03892,0.4124820691165748,-0.3845949257879569,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33787,26549
S=c1[nH]c2ccccc2s1,298.15,ethyl acetate,CCOC(C)=O,0.04031,0.4264070738385056,-0.3701755992358314,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33788,26550
S=c1[nH]c2ccccc2s1,300.65,ethyl acetate,CCOC(C)=O,0.04188,0.4421631004445553,-0.3544175031457471,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33789,26551
S=c1[nH]c2ccccc2s1,303.15,ethyl acetate,CCOC(C)=O,0.04337,0.4571145293652049,-0.3399749744602839,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33790,26552
S=c1[nH]c2ccccc2s1,305.65,ethyl acetate,CCOC(C)=O,0.04478,0.4709334584064569,-0.3270404531438131,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33791,26553
S=c1[nH]c2ccccc2s1,308.15,ethyl acetate,CCOC(C)=O,0.04654,0.4887509367760387,-0.3109123971944921,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33792,26554
S=c1[nH]c2ccccc2s1,310.65,ethyl acetate,CCOC(C)=O,0.0482,0.5051754461086679,-0.29655776634842,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33793,26555
S=c1[nH]c2ccccc2s1,313.15,ethyl acetate,CCOC(C)=O,0.0499,0.5221224122172804,-0.2822276642047551,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33794,26556
S=c1[nH]c2ccccc2s1,315.65,ethyl acetate,CCOC(C)=O,0.05132,0.5358564085880151,-0.2709515709647717,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33795,26557
S=c1[nH]c2ccccc2s1,318.15,ethyl acetate,CCOC(C)=O,0.05321,0.5546754059107665,-0.2559610901406984,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,33796,26558
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,323.15,ethyl acetate,CCOC(C)=O,0.0002768,0.0027129643096995,-2.566555919545635,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,33803,26559
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,328.15,ethyl acetate,CCOC(C)=O,0.0003188,0.0031013880142611,-2.5084438958359443,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,33804,26560
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,333.15,ethyl acetate,CCOC(C)=O,0.0003671,0.0035476813112347,-2.450055399829173,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,33805,26561
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,273.15,ethyl acetate,CCOC(C)=O,0.004376,0.0461536374057964,-1.335794066187034,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33873,26629
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,278.15,ethyl acetate,CCOC(C)=O,0.005031,0.0527130861730882,-1.278081556566177,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33874,26630
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,283.15,ethyl acetate,CCOC(C)=O,0.005851,0.0609777415162297,-1.2148286650018434,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33875,26631
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,288.15,ethyl acetate,CCOC(C)=O,0.006704,0.069439735961831,-1.1583919391929962,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33876,26632
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,293.15,ethyl acetate,CCOC(C)=O,0.007678,0.0790796608331163,-1.1019352020116515,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33877,26633
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,298.15,ethyl acetate,CCOC(C)=O,0.0087,0.0890956947077144,-1.05014328148341,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33878,26634
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,303.15,ethyl acetate,CCOC(C)=O,0.009983,0.1016712161985899,-0.9928019813492504,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33879,26635
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,308.15,ethyl acetate,CCOC(C)=O,0.011228,0.1137024823421283,-0.9442300537316116,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33880,26636
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,313.15,ethyl acetate,CCOC(C)=O,0.012598,0.1268378026675152,-0.8967512902781799,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,33881,26637
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,ethyl acetate,CCOC(C)=O,0.001269,0.0132460615163822,-1.8779132323660344,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33929,26677
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,ethyl acetate,CCOC(C)=O,0.001452,0.0150657371851215,-1.822009612905494,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33930,26678
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,ethyl acetate,CCOC(C)=O,0.001703,0.017551232677086,-1.7556923762889536,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33931,26679
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,ethyl acetate,CCOC(C)=O,0.001918,0.019640461554559,-1.7068483104267282,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33932,26680
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,ethyl acetate,CCOC(C)=O,0.002209,0.0224749485198711,-1.6483012943694375,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33933,26681
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,ethyl acetate,CCOC(C)=O,0.002485,0.0251180868452383,-1.6000134423312384,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33934,26682
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,ethyl acetate,CCOC(C)=O,0.002802,0.0281352276848553,-1.5507495659595645,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33935,26683
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,ethyl acetate,CCOC(C)=O,0.003205,0.0319641596573869,-1.4953367087479366,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33936,26684
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,ethyl acetate,CCOC(C)=O,0.003642,0.0360764539027671,-1.442776157553235,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,33937,26685
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,278.15,ethyl acetate,CCOC(C)=O,0.00807,0.0848137342848879,-1.0715338147106706,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34043,26743
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,283.15,ethyl acetate,CCOC(C)=O,0.01042,0.1090961755903353,-0.9621904735099686,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34044,26744
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,288.15,ethyl acetate,CCOC(C)=O,0.01323,0.1379420412832666,-0.8603033515564492,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34045,26745
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,293.15,ethyl acetate,CCOC(C)=O,0.01614,0.1676638893077655,-0.7755604637092735,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34046,26746
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.15,ethyl acetate,CCOC(C)=O,0.0194,0.2008410175774264,-0.6971475869036374,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34047,26747
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.15,ethyl acetate,CCOC(C)=O,0.02325,0.2400043631275032,-0.6197808630176669,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34048,26748
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.15,ethyl acetate,CCOC(C)=O,0.02742,0.2822967106901045,-0.5492941822053988,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34049,26749
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.15,ethyl acetate,CCOC(C)=O,0.03205,0.3291669458720489,-0.4825837820445405,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34050,26750
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.15,ethyl acetate,CCOC(C)=O,0.03729,0.3822928834856668,-0.4176037864478094,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,34051,26751
O=C1CCc2cc(O)ccc2N1,278.15,ethyl acetate,CCOC(C)=O,0.0006664,0.0069518144929144,-2.1579018254228117,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34099,26784
O=C1CCc2cc(O)ccc2N1,283.15,ethyl acetate,CCOC(C)=O,0.0007233,0.0074993810466149,-2.1249745791592702,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34100,26785
O=C1CCc2cc(O)ccc2N1,288.15,ethyl acetate,CCOC(C)=O,0.0007917,0.0081518720378959,-2.0887426461841425,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34101,26786
O=C1CCc2cc(O)ccc2N1,293.15,ethyl acetate,CCOC(C)=O,0.0008596,0.008793043000251,-2.0558608030245367,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34102,26787
O=C1CCc2cc(O)ccc2N1,298.15,ethyl acetate,CCOC(C)=O,0.0009274,0.0094235082524347,-2.02578738478386,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34103,26788
O=C1CCc2cc(O)ccc2N1,303.15,ethyl acetate,CCOC(C)=O,0.0009925,0.0100170851708881,-1.9992586335944915,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34104,26789
O=C1CCc2cc(O)ccc2N1,308.15,ethyl acetate,CCOC(C)=O,0.00108,0.0108257189710043,-1.9655432511158424,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34105,26790
O=C1CCc2cc(O)ccc2N1,313.15,ethyl acetate,CCOC(C)=O,0.001147,0.011415710531668,-1.9424970521650569,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34106,26791
O=C1CCc2cc(O)ccc2N1,318.15,ethyl acetate,CCOC(C)=O,0.001222,0.0120754007155261,-1.918098448513984,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34107,26792
O=C1CCc2cc(O)ccc2N1,323.15,ethyl acetate,CCOC(C)=O,0.0013109999999999,0.0128626422466194,-1.890669809385562,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,34108,26793
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,283.15,ethyl acetate,CCOC(C)=O,0.002116,0.0219699121845171,-1.658171678985537,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34255,26931
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,288.15,ethyl acetate,CCOC(C)=O,0.0025859999999999,0.0266750844173851,-1.5738941975099956,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34256,26932
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,293.15,ethyl acetate,CCOC(C)=O,0.00305,0.0312676881408824,-1.504904228279756,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34257,26933
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,298.15,ethyl acetate,CCOC(C)=O,0.003671,0.037404528541881,-1.4270758148666214,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34258,26934
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,303.15,ethyl acetate,CCOC(C)=O,0.004286,0.0434007418410794,-1.3625028471065266,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34259,26935
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,308.15,ethyl acetate,CCOC(C)=O,0.004877,0.0490726705882115,-1.309160306596958,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34260,26936
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,313.15,ethyl acetate,CCOC(C)=O,0.005789,0.0578850075063294,-1.2374339060550985,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34261,26937
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,318.15,ethyl acetate,CCOC(C)=O,0.006642,0.0659921671697652,-1.1805076092584863,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34262,26938
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,323.15,ethyl acetate,CCOC(C)=O,0.007725,0.076282374606496,-1.117575796191759,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,34263,26939
Cc1ncc([N+](=O)[O-])n1CCO,293.15,ethyl acetate,CCOC(C)=O,0.0029909999999999,0.030661023245422,-1.5134133555995473,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,34309,26985
Cc1ncc([N+](=O)[O-])n1CCO,297.55,ethyl acetate,CCOC(C)=O,0.003952,0.0403081052496028,-1.3946076161109575,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,34310,26986
Cc1ncc([N+](=O)[O-])n1CCO,302.55,ethyl acetate,CCOC(C)=O,0.004954,0.0502301681856195,-1.2990353676902573,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,34311,26987
Cc1ncc([N+](=O)[O-])n1CCO,307.55,ethyl acetate,CCOC(C)=O,0.006051,0.0609944037561575,-1.2147100097320576,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,34312,26988
Cc1ncc([N+](=O)[O-])n1CCO,312.35,ethyl acetate,CCOC(C)=O,0.0071319999999999,0.071486321060054,-1.1457770526951048,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,34313,26989
Cc1ncc([N+](=O)[O-])n1CCO,317.85,ethyl acetate,CCOC(C)=O,0.008867,0.0883432389656548,-1.0538266820628654,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,34314,26990
Cc1ncc([N+](=O)[O-])n1CCO,322.35,ethyl acetate,CCOC(C)=O,0.0120659999999999,0.1198348886041972,-0.9214167234958576,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,34315,26991
O=C1CCC(=O)O1,278.15,ethyl acetate,CCOC(C)=O,0.0485,0.5313817342195142,-0.274593378160614,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,34322,26998
O=C1CCC(=O)O1,283.15,ethyl acetate,CCOC(C)=O,0.05445,0.5966313944818645,-0.224293897987851,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,34323,26999
O=C1CCC(=O)O1,288.15,ethyl acetate,CCOC(C)=O,0.0611,0.6695370476644632,-0.1742253870596037,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,34324,27000
O=C1CCC(=O)O1,293.15,ethyl acetate,CCOC(C)=O,0.0684,0.7504053677214624,-0.1247040680678593,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,34325,27001
O=C1CCC(=O)O1,298.15,ethyl acetate,CCOC(C)=O,0.0771,0.8480907064345756,-0.0715576958596723,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,34326,27002
O=C1CCC(=O)O1,303.15,ethyl acetate,CCOC(C)=O,0.0853,0.940264310019384,-0.0267500482643375,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,34327,27003
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,288.15,ethyl acetate,CCOC(C)=O,9.853e-05,0.0010138273842969,-2.994035982309266,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34348,27024
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,293.15,ethyl acetate,CCOC(C)=O,0.0001151,0.0011765072936141,-2.929405376123684,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34349,27025
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,298.15,ethyl acetate,CCOC(C)=O,0.00012731,0.0012925887858079,-2.88853961623235,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34350,27026
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,303.15,ethyl acetate,CCOC(C)=O,0.00013777,0.0013892937914922,-2.857205905067184,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34351,27027
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,308.15,ethyl acetate,CCOC(C)=O,0.00016,0.0016023344764074,-2.7952468227737075,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34352,27028
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,313.15,ethyl acetate,CCOC(C)=O,0.00018179,0.0018075489012178,-2.74290994452208,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34353,27029
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,318.15,ethyl acetate,CCOC(C)=O,0.00018702,0.001846156846466,-2.733731404793831,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34354,27030
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,323.15,ethyl acetate,CCOC(C)=O,0.0001831,0.0017944263428152,-2.7460743637812404,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34355,27031
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,328.15,ethyl acetate,CCOC(C)=O,0.0001831,0.001781013400673,-2.7493328128127468,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,34356,27032
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,ethyl acetate,CCOC(C)=O,0.00415,0.0434438039193778,-1.3620721551303474,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,34569,27221
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,ethyl acetate,CCOC(C)=O,0.00985,0.1009721530326783,-0.9957983831654376,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,34656,27271
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,ethyl acetate,CCOC(C)=O,0.011,0.1121130430652618,-0.950343859289452,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,34657,27272
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,ethyl acetate,CCOC(C)=O,0.0123,0.1246557206189246,-0.9042877863441292,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,34658,27273
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,ethyl acetate,CCOC(C)=O,0.0137,0.1380685755888933,-0.8599051556089331,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,34659,27274
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,ethyl acetate,CCOC(C)=O,0.0154,0.1543738726685788,-0.8114262008657531,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,34660,27275
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,ethyl acetate,CCOC(C)=O,0.00261,0.0265608442928479,-1.5757581241121073,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,34670,27285
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,ethyl acetate,CCOC(C)=O,0.00313,0.0316494056142573,-1.4996344417563283,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,34671,27286
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,ethyl acetate,CCOC(C)=O,0.00368,0.0369726965427527,-1.4321188737187296,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,34672,27287
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,ethyl acetate,CCOC(C)=O,0.00438,0.0437284223242741,-1.35923619126301,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,34673,27288
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,ethyl acetate,CCOC(C)=O,0.00511,0.0506942549023338,-1.295041255767056,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,34674,27289
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,298.15,ethyl acetate,CCOC(C)=O,0.0008095,0.0082245307543768,-2.0848888710799027,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,34707,27322
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,303.15,ethyl acetate,CCOC(C)=O,0.0008259999999999,0.0083352479320665,-2.079081477548398,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,34708,27323
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,308.15,ethyl acetate,CCOC(C)=O,0.0008463,0.0084811694792104,-2.0715442581974344,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,34709,27324
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,313.15,ethyl acetate,CCOC(C)=O,0.000868,0.0086365037265121,-2.06366203525111,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,34710,27325
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,318.15,ethyl acetate,CCOC(C)=O,0.0008862,0.0087541926816918,-2.0577838987013566,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,34711,27326
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,323.15,ethyl acetate,CCOC(C)=O,0.00091,0.0089247188882363,-2.049405454455035,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,34712,27327
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,328.15,ethyl acetate,CCOC(C)=O,0.0009352,0.0091035368951321,-2.0407898433264444,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,34713,27328
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,298.15,ethyl acetate,CCOC(C)=O,0.000159,0.0016143911001432,-2.7919912452903484,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,34749,27364
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,303.15,ethyl acetate,CCOC(C)=O,0.0001952,0.001968539780723,-2.70585580445823,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,34750,27365
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,308.15,ethyl acetate,CCOC(C)=O,0.0002434999999999,0.0024387564500331,-2.612831568972064,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,34751,27366
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,313.15,ethyl acetate,CCOC(C)=O,0.000312,0.0031026388289351,-2.5082687766973955,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,34752,27367
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,318.15,ethyl acetate,CCOC(C)=O,0.0003620999999999,0.0035750747317092,-2.4467148754769634,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,34753,27368
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,323.15,ethyl acetate,CCOC(C)=O,0.000403,0.0039503708453862,-2.4033621325899954,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,34754,27369
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,328.15,ethyl acetate,CCOC(C)=O,0.0004625,0.0044999942725706,-2.346788038978552,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,34755,27370
NC(=O)Cc1ccccc1,273.75,ethyl acetate,CCOC(C)=O,0.00339808,0.0357757033442663,-1.4464118193283226,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34801,27398
NC(=O)Cc1ccccc1,279.15,ethyl acetate,CCOC(C)=O,0.00397931,0.0416173131462326,-1.380725961688824,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34802,27399
NC(=O)Cc1ccccc1,284.15,ethyl acetate,CCOC(C)=O,0.0049234,0.0511933876161418,-1.2907861309631643,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34803,27400
NC(=O)Cc1ccccc1,289.15,ethyl acetate,CCOC(C)=O,0.00608504,0.0629173198699356,-1.2012297855797187,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34804,27401
NC(=O)Cc1ccccc1,293.75,ethyl acetate,CCOC(C)=O,0.00727608,0.0748503548903518,-1.125806136181903,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34805,27402
NC(=O)Cc1ccccc1,299.15,ethyl acetate,CCOC(C)=O,0.00879864,0.0899809092057798,-1.0458496228501792,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34806,27403
NC(=O)Cc1ccccc1,303.25,ethyl acetate,CCOC(C)=O,0.01031542,0.1050557160148155,-0.9785803129281112,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34807,27404
NC(=O)Cc1ccccc1,308.95,ethyl acetate,CCOC(C)=O,0.01245165,0.1260795727351061,-0.8993552716113419,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34808,27405
NC(=O)Cc1ccccc1,313.15,ethyl acetate,CCOC(C)=O,0.0143486999999999,0.1447206034477123,-0.8394696352481239,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34809,27406
NC(=O)Cc1ccccc1,319.15,ethyl acetate,CCOC(C)=O,0.01737117,0.1742475337845077,-0.7588333599809378,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34810,27407
NC(=O)Cc1ccccc1,324.95,ethyl acetate,CCOC(C)=O,0.02033113,0.2028688380484427,-0.6927846582548095,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,34811,27408
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.15,ethyl acetate,CCOC(C)=O,0.003,0.0313689348525908,-1.5035002277318317,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34865,27448
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.15,ethyl acetate,CCOC(C)=O,0.0039,0.0405652712005485,-1.3918456161853765,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34866,27449
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.15,ethyl acetate,CCOC(C)=O,0.0052,0.0537799394341781,-1.269379691205634,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34867,27450
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,293.15,ethyl acetate,CCOC(C)=O,0.006784,0.0698090040734328,-1.1560885577893072,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34868,27451
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,298.15,ethyl acetate,CCOC(C)=O,0.009191,0.0941706125420687,-1.0260846046596706,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34869,27452
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,303.15,ethyl acetate,CCOC(C)=O,0.0111989999999999,0.1141957516249401,-0.9423500526590444,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34870,27453
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,308.15,ethyl acetate,CCOC(C)=O,0.0149,0.1514501302728091,-0.8197303487640218,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34871,27454
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,313.15,ethyl acetate,CCOC(C)=O,0.019,0.1925420989400845,-0.7154742981636901,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34872,27455
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,318.15,ethyl acetate,CCOC(C)=O,0.023679,0.2393701764503907,-0.6209299600693802,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34873,27456
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,323.15,ethyl acetate,CCOC(C)=O,0.0301,0.3040866131671524,-0.5170026984208311,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.molliq.2019.111716,34874,27457
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,298.2,ethyl acetate,CCOC(C)=O,0.00054,0.0054839655805673,-2.2609052796696467,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,35075,27608
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.2,ethyl acetate,CCOC(C)=O,0.00074,0.0074647104036753,-2.126987036234389,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,35076,27609
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.2,ethyl acetate,CCOC(C)=O,0.00088,0.0088165195636122,-2.054702824463137,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,35077,27610
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.2,ethyl acetate,CCOC(C)=O,0.0091,0.0912840445528957,-1.0396051257317098,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,35078,27611
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.2,ethyl acetate,CCOC(C)=O,0.013,0.1299987299427147,-0.8860608906282794,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,35079,27612
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,ethyl acetate,CCOC(C)=O,0.000455,0.004745508126816,-2.3237172785249114,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35138,27635
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,ethyl acetate,CCOC(C)=O,0.0007687,0.0079704633383403,-2.098516431497797,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35139,27636
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,ethyl acetate,CCOC(C)=O,0.001149,0.0118351035393011,-1.926827938296753,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35140,27637
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,ethyl acetate,CCOC(C)=O,0.00165,0.0168915861308493,-1.772329567981815,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35141,27638
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,ethyl acetate,CCOC(C)=O,0.002351,0.0239230985664531,-1.6211825703709004,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35142,27639
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,ethyl acetate,CCOC(C)=O,0.003358,0.0339719992956787,-1.468878893591241,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35143,27640
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,ethyl acetate,CCOC(C)=O,0.00464,0.0466768455471841,-1.3308985015500128,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35144,27641
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,ethyl acetate,CCOC(C)=O,0.006382,0.0638525811519826,-1.1948215422939774,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35145,27642
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,ethyl acetate,CCOC(C)=O,0.008551,0.0851227882092018,-1.0699541594376685,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,35146,27643
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,ethyl acetate,CCOC(C)=O,1.1e-06,1.1467449565139978e-05,-4.94053316125742,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35205,27702
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,ethyl acetate,CCOC(C)=O,1.2e-06,1.2432958501970632e-05,-4.905425515912019,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35206,27703
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,ethyl acetate,CCOC(C)=O,1.2e-06,1.2346234142201055e-05,-4.908465491041219,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35207,27704
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,ethyl acetate,CCOC(C)=O,1.2999999999999998e-06,1.3286580616708432e-05,-4.876586773035302,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35208,27705
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,ethyl acetate,CCOC(C)=O,1.4e-06,1.4212524153770624e-05,-4.847328784232766,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35209,27706
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,ethyl acetate,CCOC(C)=O,1.5e-06,1.5124168601400566e-05,-4.820328489848925,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35210,27707
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,ethyl acetate,CCOC(C)=O,1.6e-06,1.6020806662202803e-05,-4.795315620578648,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35211,27708
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,ethyl acetate,CCOC(C)=O,1.8e-06,1.7894286857526938e-05,-4.747285604902493,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35212,27709
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,ethyl acetate,CCOC(C)=O,1.9e-06,1.8752265329892056e-05,-4.726946260691185,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35213,27710
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,ethyl acetate,CCOC(C)=O,2e-06,1.9596956543469304e-05,-4.707811370429642,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,35214,27711
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,ethyl acetate,CCOC(C)=O,0.0006271,0.0065415837834978,-2.18431709186506,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35235,27723
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,ethyl acetate,CCOC(C)=O,0.000783,0.0081188527492319,-2.090505335275941,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35236,27724
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,ethyl acetate,CCOC(C)=O,0.0009853,0.0101472730269612,-1.993650654151176,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35237,27725
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,ethyl acetate,CCOC(C)=O,0.001255,0.0128427615094734,-1.891341582234734,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35238,27726
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,ethyl acetate,CCOC(C)=O,0.001562,0.0158819015647025,-1.7990975000439455,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35239,27727
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,ethyl acetate,CCOC(C)=O,0.001925,0.0194467555956277,-1.7111528439242414,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35240,27728
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,ethyl acetate,CCOC(C)=O,0.002376,0.0238475215391114,-1.6225567502850613,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35241,27729
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,ethyl acetate,CCOC(C)=O,0.002911,0.0290234735981869,-1.5372506113935611,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35242,27730
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,ethyl acetate,CCOC(C)=O,0.003568,0.0353408094669664,-1.45172350737564,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,35243,27731
COc1cccc(C(=O)O)c1OC,278.15,ethyl acetate,CCOC(C)=O,0.01326,0.1400923647286074,-0.8535855338548006,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35244,27732
COc1cccc(C(=O)O)c1OC,283.15,ethyl acetate,CCOC(C)=O,0.01592,0.1676121028711531,-0.7756946252022625,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35245,27733
COc1cccc(C(=O)O)c1OC,288.15,ethyl acetate,CCOC(C)=O,0.01893,0.1985195856350814,-0.7021966399656745,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35246,27734
COc1cccc(C(=O)O)c1OC,293.15,ethyl acetate,CCOC(C)=O,0.0229599999999999,0.2401755808610051,-0.6194711502904022,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35247,27735
COc1cccc(C(=O)O)c1OC,298.15,ethyl acetate,CCOC(C)=O,0.0271,0.2827767244791106,-0.5485563404419336,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35248,27736
COc1cccc(C(=O)O)c1OC,303.15,ethyl acetate,CCOC(C)=O,0.03323,0.3465666558129006,-0.4602132243488113,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35249,27737
COc1cccc(C(=O)O)c1OC,308.15,ethyl acetate,CCOC(C)=O,0.0391,0.4074386891393906,-0.3899377340939168,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35250,27738
COc1cccc(C(=O)O)c1OC,313.15,ethyl acetate,CCOC(C)=O,0.04638,0.483500025962738,-0.3156034982604551,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35251,27739
COc1cccc(C(=O)O)c1OC,318.15,ethyl acetate,CCOC(C)=O,0.05696,0.5961275314244014,-0.2246608203453448,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35252,27740
COc1cccc(C(=O)O)c1OC,323.15,ethyl acetate,CCOC(C)=O,0.06854,0.7210039696490366,-0.14206234416833,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,35253,27741
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,ethyl acetate,CCOC(C)=O,0.005769,0.0604904638221575,-1.2183130854441893,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35259,27747
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,ethyl acetate,CCOC(C)=O,0.007032,0.0733730083879679,-1.1344636739263314,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35260,27748
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,ethyl acetate,CCOC(C)=O,0.009582,0.0995383376754662,-1.0020096163989118,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35261,27749
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,ethyl acetate,CCOC(C)=O,0.011857,0.1226377944609462,-0.9113756685096314,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35262,27750
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,ethyl acetate,CCOC(C)=O,0.015149,0.1561550405505367,-0.8064439925548033,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35263,27751
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,ethyl acetate,CCOC(C)=O,0.0194629999999999,0.2001360832186981,-0.6986746038674413,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35264,27752
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,ethyl acetate,CCOC(C)=O,0.025012,0.2568696839699248,-0.5902871486004575,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35265,27753
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,ethyl acetate,CCOC(C)=O,0.03325,0.3419153331837498,-0.4660814228425503,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35266,27754
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,ethyl acetate,CCOC(C)=O,0.046105,0.4770311806610109,-0.3214532328122061,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,35267,27755
CC(=O)c1cccc(O)c1,289.15,ethyl acetate,CCOC(C)=O,0.1578,1.9255188133672008,0.2845477662730298,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35295,27774
CC(=O)c1cccc(O)c1,292.15,ethyl acetate,CCOC(C)=O,0.16813,2.0685524593064795,0.3156665392505959,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35296,27775
CC(=O)c1cccc(O)c1,295.15,ethyl acetate,CCOC(C)=O,0.18018,2.240156333986477,0.3502783275388543,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35297,27776
CC(=O)c1cccc(O)c1,298.15,ethyl acetate,CCOC(C)=O,0.19057,2.3901095622060744,0.3784178093878554,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35298,27777
CC(=O)c1cccc(O)c1,301.15,ethyl acetate,CCOC(C)=O,0.1994399999999999,2.5183341986913086,0.401113363189053,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35299,27778
CC(=O)c1cccc(O)c1,304.15,ethyl acetate,CCOC(C)=O,0.21367,2.7354251240780103,0.4370248314714487,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35300,27779
CC(=O)c1cccc(O)c1,307.15,ethyl acetate,CCOC(C)=O,0.23509,3.081012927402997,0.4886935205460898,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35301,27780
CC(=O)c1cccc(O)c1,310.15,ethyl acetate,CCOC(C)=O,0.25422,3.402864317093704,0.5318446327536799,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35302,27781
CC(=O)c1cccc(O)c1,313.15,ethyl acetate,CCOC(C)=O,0.27664,3.8019079218049736,0.5800015945030577,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35303,27782
CC(=O)c1cccc(O)c1,316.15,ethyl acetate,CCOC(C)=O,0.30413,4.326189597798175,0.6361055487307136,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35304,27783
CC(=O)c1cccc(O)c1,319.15,ethyl acetate,CCOC(C)=O,0.3332699999999999,4.9268948782117965,0.6925732961292661,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35305,27784
CC(=O)c1cccc(O)c1,322.15,ethyl acetate,CCOC(C)=O,0.3635799999999999,5.606967221923383,0.7487280172400298,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35306,27785
CC(=O)c1cccc(O)c1,325.15,ethyl acetate,CCOC(C)=O,0.38371,6.084524838827236,0.7842266683618426,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,35307,27786
NC(=O)c1nc(F)cnc1O,293.15,ethyl acetate,CCOC(C)=O,0.0036,0.0369264954134523,-1.432661908022514,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35404,27875
NC(=O)c1nc(F)cnc1O,298.15,ethyl acetate,CCOC(C)=O,0.00396,0.0403609126818614,-1.394039021617126,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35405,27876
NC(=O)c1nc(F)cnc1O,303.15,ethyl acetate,CCOC(C)=O,0.00442,0.0447636720604757,-1.3490742945701972,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35406,27877
NC(=O)c1nc(F)cnc1O,308.15,ethyl acetate,CCOC(C)=O,0.00449,0.0451610900567394,-1.345235584020906,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35407,27878
NC(=O)c1nc(F)cnc1O,313.15,ethyl acetate,CCOC(C)=O,0.00497,0.0496548097375169,-1.3040386778575537,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35408,27879
NC(=O)c1nc(F)cnc1O,318.15,ethyl acetate,CCOC(C)=O,0.00525,0.0520888379402847,-1.2832553312167827,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35409,27880
NC(=O)c1nc(F)cnc1O,323.15,ethyl acetate,CCOC(C)=O,0.0057199999999999,0.0563696178337397,-1.2489549095342665,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35410,27881
NC(=O)c1nc(F)cnc1O,328.15,ethyl acetate,CCOC(C)=O,0.00599,0.0586050964652659,-1.2320646148607644,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35411,27882
NC(=O)c1nc(F)cnc1O,333.15,ethyl acetate,CCOC(C)=O,0.00662,0.0643788677508081,-1.1912566656420214,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,35412,27883
O=C(O)/C=C/c1ccccc1,283.15,ethyl acetate,CCOC(C)=O,0.0546,0.5983699312461704,-0.2230302383754923,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35431,27895
O=C(O)/C=C/c1ccccc1,288.15,ethyl acetate,CCOC(C)=O,0.0621,0.6812206526898013,-0.1667121939254479,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35432,27896
O=C(O)/C=C/c1ccccc1,293.15,ethyl acetate,CCOC(C)=O,0.0698,0.7669170578882321,-0.1152516024776691,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35433,27897
O=C(O)/C=C/c1ccccc1,298.15,ethyl acetate,CCOC(C)=O,0.0728,0.7970774604446871,-0.0984994715662064,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35434,27898
O=C(O)/C=C/c1ccccc1,303.15,ethyl acetate,CCOC(C)=O,0.0858,0.9462930937939688,-0.023974329451424,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35435,27899
O=C(O)/C=C/c1ccccc1,308.15,ethyl acetate,CCOC(C)=O,0.0951,1.0523098379997409,0.0221436306179378,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35436,27900
O=C(O)/C=C/c1ccccc1,313.15,ethyl acetate,CCOC(C)=O,0.1066,1.186184827908744,0.074152364818163,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35437,27901
O=C(O)/C=C/c1ccccc1,318.15,ethyl acetate,CCOC(C)=O,0.1185,1.326769095453127,0.1227953469064682,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35438,27902
O=C(O)/C=C/c1ccccc1,323.15,ethyl acetate,CCOC(C)=O,0.1314,1.4822904327260462,0.1709333055140957,trans-cinnamic acid,140-10-3,444539.0,No,10.1016/j.molliq.2023.122710,35439,27903
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,ethyl acetate,CCOC(C)=O,0.0075,0.0793514241094808,-1.1004452746137428,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35562,28001
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,ethyl acetate,CCOC(C)=O,0.0093,0.0978620843332012,-1.009385538578454,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35563,28002
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,ethyl acetate,CCOC(C)=O,0.0114,0.1194749787912139,-0.92272303790162,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35564,28003
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,ethyl acetate,CCOC(C)=O,0.0143,0.1492602011870559,-0.826055977331935,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35565,28004
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,ethyl acetate,CCOC(C)=O,0.0175,0.1820433419633498,-0.7398252002865024,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35566,28005
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,ethyl acetate,CCOC(C)=O,0.0215,0.2230592317023806,-0.6515797980021188,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35567,28006
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,ethyl acetate,CCOC(C)=O,0.026,0.2691497561901705,-0.5700060092546151,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35568,28007
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,ethyl acetate,CCOC(C)=O,0.0319,0.3299393882490815,-0.4815658351726857,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35569,28008
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,ethyl acetate,CCOC(C)=O,0.0388,0.4012906785124213,-0.3965409282742259,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,35570,28009
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,253.15,ethyl acetate,CCOC(C)=O,0.0331,0.3690652647622245,-0.4328968272832436,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,35772,28158
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,258.15,ethyl acetate,CCOC(C)=O,0.039,0.4346781997186066,-0.3618321402999048,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,35773,28159
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,263.15,ethyl acetate,CCOC(C)=O,0.0492,0.5506224414227793,-0.2591460922752959,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,35774,28160
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,268.15,ethyl acetate,CCOC(C)=O,0.0593,0.6663678818060309,-0.1762859436099143,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,35775,28161
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,273.15,ethyl acetate,CCOC(C)=O,0.0706,0.7976750538789726,-0.0981739896613359,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,35776,28162
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,278.15,ethyl acetate,CCOC(C)=O,0.083,0.9435880508857664,-0.0252175674337856,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,35777,28163
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,283.15,ethyl acetate,CCOC(C)=O,0.1016,1.1717006789606663,0.0688166815811645,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,35778,28164
O=C(O)c1ccccc1O,253.15,ethyl acetate,CCOC(C)=O,0.0554,0.6322932748983139,-0.1990814373392167,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,35786,28172
O=C(O)c1ccccc1O,258.15,ethyl acetate,CCOC(C)=O,0.0651,0.7458345008904208,-0.1273575308704344,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,35787,28173
O=C(O)c1ccccc1O,263.15,ethyl acetate,CCOC(C)=O,0.075,0.8627749131588305,-0.0641024913338463,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,35788,28174
O=C(O)c1ccccc1O,268.15,ethyl acetate,CCOC(C)=O,0.086,0.9946327672533358,-0.0023372374395059,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,35789,28175
O=C(O)c1ccccc1O,273.15,ethyl acetate,CCOC(C)=O,0.09,1.0385444627955132,0.0164250945479411,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,35790,28176
O=C(O)c1ccccc1O,278.15,ethyl acetate,CCOC(C)=O,0.099,1.1454709495949955,0.0589840794786485,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,35791,28177
O=C(O)c1ccccc1O,283.15,ethyl acetate,CCOC(C)=O,0.107,1.2414380023506777,0.0939250356833287,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,35792,28178
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,ethyl acetate,CCOC(C)=O,0.1152,1.3489631373331386,0.1300000820132356,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35850,28226
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,ethyl acetate,CCOC(C)=O,0.1227,1.4389615025158198,0.1580491751259067,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35851,28227
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,ethyl acetate,CCOC(C)=O,0.1338,1.5787277546913627,0.1983072441126482,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35852,28228
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,ethyl acetate,CCOC(C)=O,0.1465,1.7425155858554622,0.2411766713156717,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35853,28229
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,ethyl acetate,CCOC(C)=O,0.162,1.94917393655841,0.2898505955655369,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35854,28230
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,ethyl acetate,CCOC(C)=O,0.1775,2.160857623580475,0.3346261526628015,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35855,28231
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,ethyl acetate,CCOC(C)=O,0.1962,2.426566007229852,0.3849921094513431,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35856,28232
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,ethyl acetate,CCOC(C)=O,0.2226,2.82605062174243,0.4511799368991283,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35857,28233
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,ethyl acetate,CCOC(C)=O,0.2543,3.3414885892397392,0.5239399824016013,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35858,28234
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,ethyl acetate,CCOC(C)=O,0.2874,3.922295070046103,0.5935402620682478,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,35859,28235
O=C(O)[C@@H]1CSCN1,283.15,ethyl acetate,CCOC(C)=O,2.3e-05,0.0002383035663117,-3.622869458207785,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,35941,28306
O=C(O)[C@@H]1CSCN1,293.15,ethyl acetate,CCOC(C)=O,7.2e-05,0.0007359241871407,-3.133166923165622,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,35942,28307
O=C(O)[C@@H]1CSCN1,303.15,ethyl acetate,CCOC(C)=O,0.000158,0.0015933284489571,-2.79769468944282,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,35943,28308
O=C(O)[C@@H]1CSCN1,313.15,ethyl acetate,CCOC(C)=O,0.000297,0.0029534291853567,-2.5296734378000987,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,35944,28309
O=C(O)[C@@H]1CSCN1,323.15,ethyl acetate,CCOC(C)=O,0.000471,0.0046172487599864,-2.335616726666291,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,35945,28310
COc1cc2c(cc1OC)C(=O)CC2,283.15,ethyl acetate,CCOC(C)=O,0.038943,0.4198295227114509,-0.3769270247820769,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36016,28367
COc1cc2c(cc1OC)C(=O)CC2,288.15,ethyl acetate,CCOC(C)=O,0.049225,0.5326730354691316,-0.273539287152394,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36017,28368
COc1cc2c(cc1OC)C(=O)CC2,293.15,ethyl acetate,CCOC(C)=O,0.058958,0.6403288152467077,-0.1935969541791755,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36018,28369
COc1cc2c(cc1OC)C(=O)CC2,298.15,ethyl acetate,CCOC(C)=O,0.069686,0.7604287919379279,-0.1189414479046468,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36019,28370
COc1cc2c(cc1OC)C(=O)CC2,303.15,ethyl acetate,CCOC(C)=O,0.0842,0.9270241581534784,-0.0329089480388466,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36020,28371
COc1cc2c(cc1OC)C(=O)CC2,308.15,ethyl acetate,CCOC(C)=O,0.100567,1.1195677483304811,0.0490503791440266,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36021,28372
COc1cc2c(cc1OC)C(=O)CC2,313.15,ethyl acetate,CCOC(C)=O,0.121597,1.376163890865218,0.1386701582162884,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36022,28373
COc1cc2c(cc1OC)C(=O)CC2,318.15,ethyl acetate,CCOC(C)=O,0.146835,1.698618579108582,0.2300958699902445,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36023,28374
COc1cc2c(cc1OC)C(=O)CC2,323.15,ethyl acetate,CCOC(C)=O,0.170839,2.018858679484946,0.3051059193062252,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,36024,28375
O=C(O)COc1ccc(Cl)cc1,283.15,ethyl acetate,CCOC(C)=O,0.02657,0.2828000909027106,-0.5485204552763431,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36078,28416
O=C(O)COc1ccc(Cl)cc1,288.15,ethyl acetate,CCOC(C)=O,0.03029,0.3213735579076489,-0.4929898591445886,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36079,28417
O=C(O)COc1ccc(Cl)cc1,293.15,ethyl acetate,CCOC(C)=O,0.03602,0.3818958992577358,-0.4180550049922193,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36080,28418
O=C(O)COc1ccc(Cl)cc1,298.15,ethyl acetate,CCOC(C)=O,0.0413,0.4373306306028849,-0.3591901036385884,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36081,28419
O=C(O)COc1ccc(Cl)cc1,303.15,ethyl acetate,CCOC(C)=O,0.04679,0.4949303143202156,-0.3054559449789072,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36082,28420
O=C(O)COc1ccc(Cl)cc1,308.15,ethyl acetate,CCOC(C)=O,0.05368,0.567986731253701,-0.2456618097301929,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36083,28421
O=C(O)COc1ccc(Cl)cc1,313.15,ethyl acetate,CCOC(C)=O,0.06371,0.6764540922221468,-0.1697616716031136,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36084,28422
O=C(O)COc1ccc(Cl)cc1,318.15,ethyl acetate,CCOC(C)=O,0.07308,0.7781361626160698,-0.1089444010840373,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36085,28423
O=C(O)COc1ccc(Cl)cc1,323.15,ethyl acetate,CCOC(C)=O,0.08272,0.8836216875737456,-0.0537336333641886,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,36086,28424
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,ethyl acetate,CCOC(C)=O,0.04426,0.4827756117095803,-0.3162546771982952,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36135,28468
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,ethyl acetate,CCOC(C)=O,0.05035,0.5493240574377127,-0.2601713808008499,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36136,28469
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,ethyl acetate,CCOC(C)=O,0.05844,0.6385794651549219,-0.1947850512104381,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36137,28470
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,ethyl acetate,CCOC(C)=O,0.06864,0.7532324177238792,-0.1230709970254887,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36138,28471
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,ethyl acetate,CCOC(C)=O,0.08023,0.8855235675983274,-0.0527998758723235,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36139,28472
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,ethyl acetate,CCOC(C)=O,0.0943,1.0498008610639464,0.0211069246477506,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36140,28473
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,ethyl acetate,CCOC(C)=O,0.1111,1.251482711998073,0.0974248546348547,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36141,28474
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,ethyl acetate,CCOC(C)=O,0.1296,1.480223270499038,0.1703272274438992,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36142,28475
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,ethyl acetate,CCOC(C)=O,0.1493,1.7321387923863183,0.2385826881158098,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36143,28476
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,ethyl acetate,CCOC(C)=O,0.1701,2.0083357278946337,0.3028363143417528,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,36144,28477
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,ethyl acetate,CCOC(C)=O,0.000185,0.0019171001324809,-2.7173552027983874,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36413,28704
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,ethyl acetate,CCOC(C)=O,0.000204,0.0020992855397925,-2.677928485704298,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36414,28705
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,ethyl acetate,CCOC(C)=O,0.0002309999999999,0.0023614656004763,-2.62681837641889,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36415,28706
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,ethyl acetate,CCOC(C)=O,0.000261,0.0026503085954561,-2.576703554930785,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36416,28707
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,ethyl acetate,CCOC(C)=O,0.00029,0.0029248497500227,-2.533896438782495,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36417,28708
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,ethyl acetate,CCOC(C)=O,0.000323,0.0032352401527809,-2.490093475997908,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36418,28709
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,ethyl acetate,CCOC(C)=O,0.000363,0.003609985111904,-2.442494589183326,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36419,28710
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,ethyl acetate,CCOC(C)=O,0.000399,0.0039395401136288,-2.404554473040029,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36420,28711
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,ethyl acetate,CCOC(C)=O,0.000452,0.0044309060905526,-2.3535074543888306,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36421,28712
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,ethyl acetate,CCOC(C)=O,0.000501,0.0048747761561191,-2.3120453217898973,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,36422,28713
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,ethyl acetate,CCOC(C)=O,0.069051,0.7685394256747634,-0.1143338485106204,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36502,28784
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,ethyl acetate,CCOC(C)=O,0.079481,0.8886025957166366,-0.0512924224661074,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36503,28785
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,ethyl acetate,CCOC(C)=O,0.090676,1.0192613296949282,0.0082855475920797,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36504,28786
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,ethyl acetate,CCOC(C)=O,0.10343,1.1710855458935605,0.068588620736359,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36505,28787
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,ethyl acetate,CCOC(C)=O,0.118298,1.3526195512921095,0.1311756605970207,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36506,28788
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,ethyl acetate,CCOC(C)=O,0.134944,1.561716762305288,0.1936022717168193,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36507,28789
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,ethyl acetate,CCOC(C)=O,0.1559559999999999,1.836883014453093,0.2640814982789732,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36508,28790
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,ethyl acetate,CCOC(C)=O,0.179443,2.158700030187092,0.3341922975980137,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36509,28791
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,ethyl acetate,CCOC(C)=O,0.204155,2.514283453806173,0.4004142373453687,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,36510,28792
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,ethyl acetate,CCOC(C)=O,0.0571,0.6230504503444312,-0.2054767857339289,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36623,28896
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,ethyl acetate,CCOC(C)=O,0.0681,0.7468736029260834,-0.1267528897460749,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36624,28897
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,ethyl acetate,CCOC(C)=O,0.0769,0.8457074587992404,-0.0727798390893939,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36625,28898
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,ethyl acetate,CCOC(C)=O,0.0951,1.059642889844581,0.0251595283774196,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36626,28899
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,ethyl acetate,CCOC(C)=O,0.1133,1.2794311002704877,0.1070169032923595,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36627,28900
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,ethyl acetate,CCOC(C)=O,0.1355,1.5581720357164293,0.1926154058639126,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36628,28901
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,ethyl acetate,CCOC(C)=O,0.1505,1.748527350415714,0.2426724299204841,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36629,28902
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,ethyl acetate,CCOC(C)=O,0.1756,2.087104977305963,0.3195442937794525,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36630,28903
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,ethyl acetate,CCOC(C)=O,0.1991,2.417643619363964,0.3833922826493929,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,36631,28904
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,273.2,ethyl acetate,CCOC(C)=O,0.00046,0.0048322864221268,-2.315847331865692,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,36742,29006
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,288.0,ethyl acetate,CCOC(C)=O,0.000602,0.0062000347619048,-2.207605875524141,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,36743,29007
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,291.9,ethyl acetate,CCOC(C)=O,0.000709,0.0072640628751212,-2.138820405373529,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,36744,29008
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,298.0,ethyl acetate,CCOC(C)=O,0.000844,0.0085762090261559,-2.0667046425533786,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,36745,29009
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,303.5,ethyl acetate,CCOC(C)=O,0.001,0.0100858660829782,-1.996286802566898,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,36746,29010
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,312.3,ethyl acetate,CCOC(C)=O,0.001414,0.0140928107841966,-1.851002379046471,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,36747,29011
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,322.2,ethyl acetate,CCOC(C)=O,0.002,0.0196670996351796,-1.7062596820385576,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,36748,29012
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,328.3,ethyl acetate,CCOC(C)=O,0.002549,0.0248611925583104,-1.604478042666563,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,36749,29013
c1ccc2[nH]cnc2c1,283.15,ethyl acetate,CCOC(C)=O,0.008127,0.0848920279228715,-1.071133091754485,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36891,29146
c1ccc2[nH]cnc2c1,288.15,ethyl acetate,CCOC(C)=O,0.009403,0.0976612254438055,-1.0102778305316864,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36892,29147
c1ccc2[nH]cnc2c1,293.15,ethyl acetate,CCOC(C)=O,0.01077,0.1112724716088695,-0.9536122651990356,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36893,29148
c1ccc2[nH]cnc2c1,298.15,ethyl acetate,CCOC(C)=O,0.01277,0.131315237983437,-0.8816848749147861,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36894,29149
c1ccc2[nH]cnc2c1,303.15,ethyl acetate,CCOC(C)=O,0.01431,0.1463790360361865,-0.8345211171692514,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36895,29150
c1ccc2[nH]cnc2c1,308.15,ethyl acetate,CCOC(C)=O,0.0167399999999999,0.1704711078605793,-0.7683492164367511,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36896,29151
c1ccc2[nH]cnc2c1,313.15,ethyl acetate,CCOC(C)=O,0.01932,0.1958487986769388,-0.7080790880404276,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36897,29152
c1ccc2[nH]cnc2c1,318.15,ethyl acetate,CCOC(C)=O,0.0222699999999999,0.2248022166447271,-0.6481994107549912,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36898,29153
c1ccc2[nH]cnc2c1,323.15,ethyl acetate,CCOC(C)=O,0.02586,0.2601147076701109,-0.5848350907899623,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,36899,29154
CC[C@H](C)[C@H](N)C(=O)O,283.15,ethyl acetate,CCOC(C)=O,0.000398,0.0041252347982858,-2.3845513274297283,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36900,29155
CC[C@H](C)[C@H](N)C(=O)O,288.15,ethyl acetate,CCOC(C)=O,0.0004413,0.0045423266861679,-2.342721634339543,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36901,29156
CC[C@H](C)[C@H](N)C(=O)O,293.15,ethyl acetate,CCOC(C)=O,0.0004817,0.0049255553807028,-2.3075447935570432,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36902,29157
CC[C@H](C)[C@H](N)C(=O)O,298.15,ethyl acetate,CCOC(C)=O,0.0005437,0.0055225301454371,-2.257861904798077,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36903,29158
CC[C@H](C)[C@H](N)C(=O)O,303.15,ethyl acetate,CCOC(C)=O,0.0006089,0.0061431355203739,-2.211609903840228,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36904,29159
CC[C@H](C)[C@H](N)C(=O)O,308.15,ethyl acetate,CCOC(C)=O,0.0006561,0.0065738346135582,-2.1821812262237503,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36905,29160
CC[C@H](C)[C@H](N)C(=O)O,313.15,ethyl acetate,CCOC(C)=O,0.0007219,0.0071817747622311,-2.143768219518224,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36906,29161
CC[C@H](C)[C@H](N)C(=O)O,318.15,ethyl acetate,CCOC(C)=O,0.0008034,0.007935607752243,-2.1004198069887607,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36907,29162
CC[C@H](C)[C@H](N)C(=O)O,323.15,ethyl acetate,CCOC(C)=O,0.0008913,0.0087411572102512,-2.058431068880662,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,36908,29163
Nc1ncccn1,272.65,ethyl acetate,CCOC(C)=O,0.03368,0.3662390171352691,-0.436235390171121,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36987,29232
Nc1ncccn1,278.25,ethyl acetate,CCOC(C)=O,0.03661,0.3963304253042135,-0.4019425866753189,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36988,29233
Nc1ncccn1,283.55,ethyl acetate,CCOC(C)=O,0.04066,0.4388869336415345,-0.3576473485964733,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36989,29234
Nc1ncccn1,288.15,ethyl acetate,CCOC(C)=O,0.04356,0.4685790656600929,-0.3292171179400624,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36990,29235
Nc1ncccn1,293.15,ethyl acetate,CCOC(C)=O,0.04736,0.5081035050605249,-0.2940478091770999,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36991,29236
Nc1ncccn1,297.85,ethyl acetate,CCOC(C)=O,0.05362,0.5753568934049175,-0.2400626792160463,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36992,29237
Nc1ncccn1,302.65,ethyl acetate,CCOC(C)=O,0.06093,0.65452269334893,-0.1840752911676798,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36993,29238
Nc1ncccn1,307.25,ethyl acetate,CCOC(C)=O,0.06783,0.7293495509454583,-0.1370642801005689,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36994,29239
Nc1ncccn1,312.55,ethyl acetate,CCOC(C)=O,0.07787,0.840153993654979,-0.0756411038606548,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36995,29240
Nc1ncccn1,317.35,ethyl acetate,CCOC(C)=O,0.08668,0.937847761883239,-0.0278676536678204,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36996,29241
Nc1ncccn1,323.35,ethyl acetate,CCOC(C)=O,0.1013,1.1043894313360287,0.0431222419237578,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,36997,29242
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,283.2,ethyl acetate,CCOC(C)=O,0.0013975,0.0144984818944904,-1.8386774694451464,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,37015,29260
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,288.2,ethyl acetate,CCOC(C)=O,0.0015259,0.0157255982271774,-1.8033928243042967,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,37016,29261
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,293.2,ethyl acetate,CCOC(C)=O,0.0016515,0.0169063067837412,-1.7719512545324296,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,37017,29262
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,299.2,ethyl acetate,CCOC(C)=O,0.0019294,0.0195942085527247,-1.7078722738100702,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,37018,29263
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,303.2,ethyl acetate,CCOC(C)=O,0.002041,0.0206153186805489,-1.6858099472980266,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,37019,29264
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,308.2,ethyl acetate,CCOC(C)=O,0.0022342,0.022414321127598,-1.6494744102669765,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,37020,29265
C=CC(=O)NC(C)(C)C,287.15,ethyl acetate,CCOC(C)=O,0.01504,0.1573502198748796,-0.8031326458846647,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37027,29272
C=CC(=O)NC(C)(C)C,290.15,ethyl acetate,CCOC(C)=O,0.01554,0.1620006218942949,-0.7904833182676023,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37028,29273
C=CC(=O)NC(C)(C)C,293.15,ethyl acetate,CCOC(C)=O,0.0166,0.172523076542099,-0.7631528058394202,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37029,29274
C=CC(=O)NC(C)(C)C,296.15,ethyl acetate,CCOC(C)=O,0.01779,0.1843591521191652,-0.7343352978940925,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37030,29275
C=CC(=O)NC(C)(C)C,299.15,ethyl acetate,CCOC(C)=O,0.01876,0.1938002388306247,-0.7126456920801012,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37031,29276
C=CC(=O)NC(C)(C)C,302.15,ethyl acetate,CCOC(C)=O,0.02037,0.2099045347696025,-0.6779781788347446,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37032,29277
C=CC(=O)NC(C)(C)C,305.15,ethyl acetate,CCOC(C)=O,0.02245,0.230865406102367,-0.6366411388213258,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37033,29278
C=CC(=O)NC(C)(C)C,310.15,ethyl acetate,CCOC(C)=O,0.02557,0.261954421129118,-0.5817742673600447,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37034,29279
C=CC(=O)NC(C)(C)C,315.15,ethyl acetate,CCOC(C)=O,0.02889,0.2948950959720423,-0.5303324495912674,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37035,29280
C=CC(=O)NC(C)(C)C,320.15,ethyl acetate,CCOC(C)=O,0.03269,0.3326279873600952,-0.4780412119875558,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37036,29281
C=CC(=O)NC(C)(C)C,325.15,ethyl acetate,CCOC(C)=O,0.03626,0.3676855704271417,-0.4345234133914935,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37037,29282
C=CC(=O)NC(C)(C)C,330.15,ethyl acetate,CCOC(C)=O,0.04064,0.4110149236222555,-0.3861424089532988,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37038,29283
C=CC(=O)NC(C)(C)C,335.15,ethyl acetate,CCOC(C)=O,0.04502,0.45409938872284,-0.3428490827158054,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37039,29284
C=CC(=O)NC(C)(C)C,340.15,ethyl acetate,CCOC(C)=O,0.05061,0.5097563433772202,-0.2926373611818333,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,37040,29285
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,278.15,ethyl acetate,CCOC(C)=O,0.010515,0.1107831572063809,-0.9555262620655672,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37041,29286
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,283.15,ethyl acetate,CCOC(C)=O,0.011811,0.1238338487981277,-0.9071606288460838,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37042,29287
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,288.15,ethyl acetate,CCOC(C)=O,0.013432,0.1400768607236603,-0.8536335998320108,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37043,29288
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,293.15,ethyl acetate,CCOC(C)=O,0.015653,0.1625244381269526,-0.7890813267115604,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37044,29289
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,298.15,ethyl acetate,CCOC(C)=O,0.017201,0.177677142900408,-0.7503684379836898,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37045,29290
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,303.15,ethyl acetate,CCOC(C)=O,0.019455,0.2000521878337712,-0.6988566946776933,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37046,29291
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,308.15,ethyl acetate,CCOC(C)=O,0.02115,0.2163505125667184,-0.6648420715554638,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37047,29292
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,313.15,ethyl acetate,CCOC(C)=O,0.023853,0.2429231435851738,-0.6145311074570124,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37048,29293
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,318.15,ethyl acetate,CCOC(C)=O,0.026497,0.2686326057203394,-0.5708412752674107,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37049,29294
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,323.15,ethyl acetate,CCOC(C)=O,0.02987,0.3016914852809645,-0.5204369468607255,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37050,29295
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,328.15,ethyl acetate,CCOC(C)=O,0.032476,0.3264375444101727,-0.486199897735365,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37051,29296
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,333.15,ethyl acetate,CCOC(C)=O,0.035657,0.3572021181861765,-0.447085974436793,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,37052,29297
O=C(O)c1ccccc1,279.67,ethyl acetate,CCOC(C)=O,0.1053,1.2251290107749828,0.0881818239801928,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37114,29351
O=C(O)c1ccccc1,285.24,ethyl acetate,CCOC(C)=O,0.1206,1.4168532634321556,0.1513248748194186,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37115,29352
O=C(O)c1ccccc1,289.24,ethyl acetate,CCOC(C)=O,0.1329,1.574920110562293,0.1972585286513798,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37116,29353
O=C(O)c1ccccc1,293.36,ethyl acetate,CCOC(C)=O,0.1465,1.753844975977927,0.2439912030250223,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37117,29354
O=C(O)c1ccccc1,298.93,ethyl acetate,CCOC(C)=O,0.1667,2.028443537938592,0.3071629235498453,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37118,29355
O=C(O)c1ccccc1,303.76,ethyl acetate,CCOC(C)=O,0.1857,2.296937475798225,0.3611491735644702,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37119,29356
O=C(O)c1ccccc1,308.76,ethyl acetate,CCOC(C)=O,0.2062,2.5981804708020784,0.414669314077793,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37120,29357
O=C(O)c1ccccc1,313.66,ethyl acetate,CCOC(C)=O,0.2284,2.9403946171297286,0.4684056190316535,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37121,29358
O=C(O)c1ccccc1,318.65,ethyl acetate,CCOC(C)=O,0.2523,3.328322307877914,0.5222253758383719,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37122,29359
O=C(O)c1ccccc1,323.56,ethyl acetate,CCOC(C)=O,0.278,3.7714187040721385,0.5765047505901049,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37123,29360
O=C(O)c1ccccc1,326.5,ethyl acetate,CCOC(C)=O,0.3057,4.294532555414941,0.6329158993309706,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,37124,29361
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,ethyl acetate,CCOC(C)=O,0.009192,0.0974191842396966,-1.0113555114064332,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37197,29404
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,ethyl acetate,CCOC(C)=O,0.009807,0.1036548934589715,-0.98441019041466,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37198,29405
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,ethyl acetate,CCOC(C)=O,0.01043,0.1098781816145682,-0.959088536376462,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37199,29406
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,ethyl acetate,CCOC(C)=O,0.01172,0.1228684336979123,-0.91055967798961,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37200,29407
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,ethyl acetate,CCOC(C)=O,0.01234,0.1290120510351476,-0.88936972029286,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37201,29408
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,ethyl acetate,CCOC(C)=O,0.01312,0.1367798833753576,-0.8639777709017185,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37202,29409
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,ethyl acetate,CCOC(C)=O,0.01463,0.1517449686802284,-0.8188856996638265,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37203,29410
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,ethyl acetate,CCOC(C)=O,0.01547,0.1600490651603859,-0.7957468582075811,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37204,29411
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,ethyl acetate,CCOC(C)=O,0.01627,0.1679013581317847,-0.7749457908973636,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37205,29412
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,ethyl acetate,CCOC(C)=O,0.01805,0.1853392628738159,-0.7320325685754583,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37206,29413
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,ethyl acetate,CCOC(C)=O,0.019,0.1945644354081113,-0.7109365418558,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37207,29414
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,ethyl acetate,CCOC(C)=O,0.02,0.2043466967973488,-0.689632378134813,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37208,29415
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,ethyl acetate,CCOC(C)=O,0.02201,0.223731295138391,-0.6502732633092471,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37209,29416
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,ethyl acetate,CCOC(C)=O,0.02307,0.2339190946739557,-0.63093432554844,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37210,29417
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,ethyl acetate,CCOC(C)=O,0.02425,0.2452858504196541,-0.6103275038193174,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37211,29418
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,ethyl acetate,CCOC(C)=O,0.02664,0.2681751244103814,-0.5715815092299147,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,37212,29419
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,298.15,ethyl acetate,CCOC(C)=O,0.00031,0.003148030403306,-2.501961081927878,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,37241,29441
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,308.15,ethyl acetate,CCOC(C)=O,0.000369,0.0036961565065437,-2.432249647709156,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,37242,29442
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,318.15,ethyl acetate,CCOC(C)=O,0.000491,0.0048483514789912,-2.3144059037235145,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,37243,29443
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,328.15,ethyl acetate,CCOC(C)=O,0.000668,0.006500787717215,-2.187034015586022,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,37244,29444
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,338.15,ethyl acetate,CCOC(C)=O,0.000776,0.007448007309977,-2.1279599057805862,Naringin dihydrochalcone,18916-17-1,9894584.0,No,10.1021/acs.jced.6b00543,37245,29445
On1nnc2ccccc21,278.15,ethyl acetate,CCOC(C)=O,0.00505,0.0529131720664579,-1.2764362023752347,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37362,29531
On1nnc2ccccc21,280.65,ethyl acetate,CCOC(C)=O,0.005548,0.0579976658623204,-1.2365894844286554,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37363,29532
On1nnc2ccccc21,283.15,ethyl acetate,CCOC(C)=O,0.006062,0.0631901453248195,-1.199350645843566,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37364,29533
On1nnc2ccccc21,285.65,ethyl acetate,CCOC(C)=O,0.006763,0.0703087024749763,-1.152990916758965,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37365,29534
On1nnc2ccccc21,288.15,ethyl acetate,CCOC(C)=O,0.007449,0.0772143259848762,-1.1123021152216253,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37366,29535
On1nnc2ccccc21,290.65,ethyl acetate,CCOC(C)=O,0.008206,0.0848549816241063,-1.071322656253171,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37367,29536
On1nnc2ccccc21,293.15,ethyl acetate,CCOC(C)=O,0.009077,0.0936206682479035,-1.0286282632797017,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37368,29537
On1nnc2ccccc21,295.65,ethyl acetate,CCOC(C)=O,0.01009,0.1038214851441582,-0.9837127629229806,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37369,29538
On1nnc2ccccc21,298.15,ethyl acetate,CCOC(C)=O,0.01152,0.1183115555715037,-0.9269728354578674,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37370,29539
On1nnc2ccccc21,300.65,ethyl acetate,CCOC(C)=O,0.01298,0.1330284311271775,-0.8760555307465375,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37371,29540
On1nnc2ccccc21,303.15,ethyl acetate,CCOC(C)=O,0.01487,0.1521938219715474,-0.8176029765938474,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37372,29541
On1nnc2ccccc21,305.65,ethyl acetate,CCOC(C)=O,0.01686,0.1722745280022293,-0.7637789312917129,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37373,29542
On1nnc2ccccc21,308.15,ethyl acetate,CCOC(C)=O,0.01928,0.1968455944595718,-0.7058743005755962,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37374,29543
On1nnc2ccccc21,310.65,ethyl acetate,CCOC(C)=O,0.02194,0.2237752347067416,-0.6501879786894235,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37375,29544
On1nnc2ccccc21,313.15,ethyl acetate,CCOC(C)=O,0.02474,0.2521856621634995,-0.5982796085650094,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,37376,29545
O=C(O)c1ccccc1O,303.15,ethyl acetate,CCOC(C)=O,0.14009,1.6426072505673353,0.215533735497526,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,37434,29593
O=C(O)c1ccccc1O,308.15,ethyl acetate,CCOC(C)=O,0.15413,1.8245142427221592,0.2611472579508714,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,37435,29594
O=C(O)c1ccccc1O,313.15,ethyl acetate,CCOC(C)=O,0.16518,1.9670061827868104,0.293805725016426,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,37436,29595
O=C(O)c1ccccc1O,318.15,ethyl acetate,CCOC(C)=O,0.17861,2.146128255519373,0.3316556724295272,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,37437,29596
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,288.15,ethyl acetate,CCOC(C)=O,0.024619,0.2596861923738192,-0.5855511413806161,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37447,29606
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,293.15,ethyl acetate,CCOC(C)=O,0.028262,0.2972507888977275,-0.526876984098757,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37448,29607
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,298.15,ethyl acetate,CCOC(C)=O,0.031918,0.334708003521076,-0.4753339026900831,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37449,29608
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,303.15,ethyl acetate,CCOC(C)=O,0.041461,0.4361235962841625,-0.3603904153701978,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37450,29609
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,308.15,ethyl acetate,CCOC(C)=O,0.047326,0.4974153559968415,-0.3032808115032567,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37451,29610
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,313.15,ethyl acetate,CCOC(C)=O,0.058951,0.6227590497076976,-0.2056799527363625,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37452,29611
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,318.15,ethyl acetate,CCOC(C)=O,0.075599,0.807151312684901,-0.0930450425962137,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37453,29612
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,323.15,ethyl acetate,CCOC(C)=O,0.087949,0.9448645327816756,-0.0246304527422472,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37454,29613
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,328.15,ethyl acetate,CCOC(C)=O,0.1081,1.17871509780515,0.0714088463137478,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,37455,29614
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,ethyl acetate,CCOC(C)=O,0.0008,0.0081828929877154,-2.087093128299468,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37456,29615
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,ethyl acetate,CCOC(C)=O,0.00099,0.0100602304951004,-1.997392068822489,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37457,29616
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,ethyl acetate,CCOC(C)=O,0.00123,0.0124170726497803,-1.905980777902981,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37458,29617
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,ethyl acetate,CCOC(C)=O,0.00154,0.0154437851694889,-1.811246248251978,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37459,29618
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,ethyl acetate,CCOC(C)=O,0.00189,0.0188245457717096,-1.7252754943421362,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37460,29619
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,ethyl acetate,CCOC(C)=O,0.00233,0.023049861547073,-1.6373316789304184,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37461,29620
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,ethyl acetate,CCOC(C)=O,0.00284,0.0279068781703736,-1.55428874356192,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37462,29621
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,328.15,ethyl acetate,CCOC(C)=O,0.00348,0.0339619439492987,-1.4690074591144464,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37463,29622
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,333.15,ethyl acetate,CCOC(C)=O,0.0042,0.0407453380503933,-1.3899220746494558,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,37464,29623
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,ethyl acetate,CCOC(C)=O,5.208e-05,0.0005396178547749,-3.2679136889075866,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37757,29862
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,ethyl acetate,CCOC(C)=O,5.728e-05,0.0005893599610673,-3.229619371842325,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37758,29863
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,ethyl acetate,CCOC(C)=O,6.475e-05,0.0006618159114525,-3.179262795693897,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37759,29864
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,ethyl acetate,CCOC(C)=O,7.161e-05,0.0007270216547272,-3.138452653255855,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37760,29865
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,ethyl acetate,CCOC(C)=O,7.97e-05,0.0008036603380204,-3.0949274643010853,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37761,29866
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,ethyl acetate,CCOC(C)=O,8.9e-05,0.0008912352646717,-3.050007637532372,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37762,29867
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,ethyl acetate,CCOC(C)=O,9.931e-05,0.0009873638490338,-3.005522777919116,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37763,29868
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,ethyl acetate,CCOC(C)=O,0.0001109,0.001094659436571,-2.9607209747262604,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37764,29869
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,ethyl acetate,CCOC(C)=O,0.000123,0.0012053586761148,-2.918883701737294,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,37765,29870
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,ethyl acetate,CCOC(C)=O,0.0001257,0.0013025145663395,-2.885217411179681,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37795,29900
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,ethyl acetate,CCOC(C)=O,0.00015,0.0015435089421813,-2.8114908501282665,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37796,29901
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,ethyl acetate,CCOC(C)=O,0.0001803,0.0018430764381824,-2.734456652847953,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37797,29902
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,ethyl acetate,CCOC(C)=O,0.0002151,0.0021841195652017,-2.6607235907447726,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37798,29903
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,ethyl acetate,CCOC(C)=O,0.0002559,0.0025808397300111,-2.588238964279441,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37799,29904
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,ethyl acetate,CCOC(C)=O,0.0003014,0.0030188245000256,-2.520162134040796,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37800,29905
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,ethyl acetate,CCOC(C)=O,0.0003546,0.0035264186336661,-2.4526661323375865,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37801,29906
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,ethyl acetate,CCOC(C)=O,0.0004137,0.004084741134846,-2.3888354611071363,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37802,29907
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,ethyl acetate,CCOC(C)=O,0.0004813,0.0047182690630707,-2.3262172967537205,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,37803,29908
Cc1cccc(C(=O)O)c1N,278.15,ethyl acetate,CCOC(C)=O,0.02936,0.3153345392353672,-0.5012284574861646,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37859,29956
Cc1cccc(C(=O)O)c1N,283.15,ethyl acetate,CCOC(C)=O,0.03449,0.3701085645217558,-0.431670864968378,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37860,29957
Cc1cccc(C(=O)O)c1N,288.15,ethyl acetate,CCOC(C)=O,0.04048,0.4340494538463929,-0.362460785904496,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37861,29958
Cc1cccc(C(=O)O)c1N,293.15,ethyl acetate,CCOC(C)=O,0.04685,0.5023630090296529,-0.2989823469096963,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37862,29959
Cc1cccc(C(=O)O)c1N,298.15,ethyl acetate,CCOC(C)=O,0.05403,0.5798293248234048,-0.2366998240156353,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37863,29960
Cc1cccc(C(=O)O)c1N,303.15,ethyl acetate,CCOC(C)=O,0.06185,0.6647326652467679,-0.1773529792853533,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37864,29961
Cc1cccc(C(=O)O)c1N,308.15,ethyl acetate,CCOC(C)=O,0.07044,0.7587620861459801,-0.1198943780851186,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37865,29962
Cc1cccc(C(=O)O)c1N,313.15,ethyl acetate,CCOC(C)=O,0.08025,0.8673938784614178,-0.0617836471628254,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37866,29963
Cc1cccc(C(=O)O)c1N,318.15,ethyl acetate,CCOC(C)=O,0.09067,0.9841049349534432,-0.0069585903476732,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,37867,29964
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,273.15,ethyl acetate,CCOC(C)=O,8e-05,0.0008401342873153,-3.0756512906299776,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,38027,30106
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,278.15,ethyl acetate,CCOC(C)=O,9.2e-05,0.0009591829716397,-3.0180985398639013,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,38028,30107
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,283.15,ethyl acetate,CCOC(C)=O,0.000105,0.0010879968031261,-2.963372380728581,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,38029,30108
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,288.15,ethyl acetate,CCOC(C)=O,0.00012,0.0012347701050846,-2.908413893729911,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,38030,30109
O=C(O)c1cccnc1Cl,273.15,ethyl acetate,CCOC(C)=O,0.01377,0.1466154401661066,-0.833820291455853,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38217,30288
O=C(O)c1cccnc1Cl,278.15,ethyl acetate,CCOC(C)=O,0.01635,0.1732809565005643,-0.7612491634324522,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38218,30289
O=C(O)c1cccnc1Cl,283.15,ethyl acetate,CCOC(C)=O,0.01893,0.1999140581331426,-0.6991566648364745,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38219,30290
O=C(O)c1cccnc1Cl,288.15,ethyl acetate,CCOC(C)=O,0.0218,0.2292881323881431,-0.6396184231231933,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38220,30291
O=C(O)c1cccnc1Cl,293.15,ethyl acetate,CCOC(C)=O,0.02465,0.2583007965057017,-0.5878742546184067,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38221,30292
O=C(O)c1cccnc1Cl,298.15,ethyl acetate,CCOC(C)=O,0.02756,0.2877126589535355,-0.5410410293410973,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38222,30293
O=C(O)c1cccnc1Cl,303.15,ethyl acetate,CCOC(C)=O,0.0308,0.3204180039802916,-0.4942830893118419,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38223,30294
O=C(O)c1cccnc1Cl,308.15,ethyl acetate,CCOC(C)=O,0.03442,0.3569326745422155,-0.4474136937819374,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38224,30295
O=C(O)c1cccnc1Cl,313.15,ethyl acetate,CCOC(C)=O,0.03818,0.3946237586920909,-0.4038167711916442,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,38225,30296
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,ethyl acetate,CCOC(C)=O,0.000724,0.0076081153184705,-2.1187229132899046,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38254,30320
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,ethyl acetate,CCOC(C)=O,0.000884,0.0092238031734924,-2.0350899730136778,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38255,30321
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,ethyl acetate,CCOC(C)=O,0.001074,0.0111394482737122,-1.9531363188226183,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38256,30322
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,288.15,ethyl acetate,CCOC(C)=O,0.001261,0.0129901994506689,-1.886384180746836,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38257,30323
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,293.15,ethyl acetate,CCOC(C)=O,0.001483,0.0151794137162179,-1.818745002138067,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38258,30324
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,298.15,ethyl acetate,CCOC(C)=O,0.00171,0.0173892944636506,-1.7597180382824642,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38259,30325
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,303.15,ethyl acetate,CCOC(C)=O,0.001979,0.0199933566969547,-1.6991142857926895,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38260,30326
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,308.15,ethyl acetate,CCOC(C)=O,0.002281,0.0228918422465071,-1.6403192555867967,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38261,30327
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,ethyl acetate,CCOC(C)=O,0.002627,0.0261844571020283,-1.5819564261557568,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,38262,30328
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,263.15,ethyl acetate,CCOC(C)=O,0.1507,1.8881222333224712,0.2760301062433527,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,38651,30687
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,268.15,ethyl acetate,CCOC(C)=O,0.1687,2.1452001029736687,0.3314678091379888,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,38652,30688
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,273.15,ethyl acetate,CCOC(C)=O,0.1883,2.436008231467558,0.3866787514792691,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,38653,30689
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,278.15,ethyl acetate,CCOC(C)=O,0.2014,2.629080210732889,0.419803836219442,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,38654,30690
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,283.15,ethyl acetate,CCOC(C)=O,0.2202,2.925679850441329,0.4662268006704316,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,38655,30691
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,288.15,ethyl acetate,CCOC(C)=O,0.2399,3.247224067535137,0.5115122571928727,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,38656,30692
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,293.15,ethyl acetate,CCOC(C)=O,0.2452,3.3201513717199367,0.5211578844281511,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,38657,30693
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.0,ethyl acetate,CCOC(C)=O,0.00132,0.0134194213750467,-1.872266209878047,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,38806,30828
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.0,ethyl acetate,CCOC(C)=O,0.00151,0.0152480265841084,-1.8167863595361813,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,38807,30829
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.0,ethyl acetate,CCOC(C)=O,0.00169,0.0169502047612925,-1.770825051079641,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,38808,30830
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.0,ethyl acetate,CCOC(C)=O,0.00191,0.0190269570970699,-1.7206306610886055,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,38809,30831
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.0,ethyl acetate,CCOC(C)=O,0.00216,0.0213712037709481,-1.6701710147401696,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,38810,30832
CC1(C)COP(=O)(C(C)(C)O)OC1,293.75,ethyl acetate,CCOC(C)=O,0.00129,0.0131909233480758,-1.879724803321038,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38864,30886
CC1(C)COP(=O)(C(C)(C)O)OC1,298.35,ethyl acetate,CCOC(C)=O,0.00141,0.0143287525072082,-1.8437916185921348,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38865,30887
CC1(C)COP(=O)(C(C)(C)O)OC1,303.35,ethyl acetate,CCOC(C)=O,0.00187,0.0188809448349196,-1.7239762766521038,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38866,30888
CC1(C)COP(=O)(C(C)(C)O)OC1,308.15,ethyl acetate,CCOC(C)=O,0.00231,0.0231835566262986,-1.6348199374540409,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38867,30889
CC1(C)COP(=O)(C(C)(C)O)OC1,313.35,ethyl acetate,CCOC(C)=O,0.0028,0.0279040521554392,-1.554332725007335,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38868,30890
CC1(C)COP(=O)(C(C)(C)O)OC1,318.0,ethyl acetate,CCOC(C)=O,0.00372,0.0368635937406535,-1.433402328757305,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38869,30891
CC1(C)COP(=O)(C(C)(C)O)OC1,322.75,ethyl acetate,CCOC(C)=O,0.00445,0.0438325552046682,-1.358203211551339,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38870,30892
CC1(C)COP(=O)(C(C)(C)O)OC1,328.25,ethyl acetate,CCOC(C)=O,0.00563,0.0550852510741795,-1.2589646667477148,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38871,30893
CC1(C)COP(=O)(C(C)(C)O)OC1,333.55,ethyl acetate,CCOC(C)=O,0.00714,0.0694318978317603,-1.1584409636992798,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38872,30894
CC1(C)COP(=O)(C(C)(C)O)OC1,337.65,ethyl acetate,CCOC(C)=O,0.00819,0.0792526216949814,-1.10098636231108,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38873,30895
CC1(C)COP(=O)(C(C)(C)O)OC1,342.85,ethyl acetate,CCOC(C)=O,0.0102,0.0981528445448817,-1.0080971096936793,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,38874,30896
O=C(O)c1cc2ccccc2[nH]1,284.05,ethyl acetate,CCOC(C)=O,0.04327,0.4680169106922494,-0.3297384544309092,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38908,30930
O=C(O)c1cc2ccccc2[nH]1,290.45,ethyl acetate,CCOC(C)=O,0.06003,0.6551492621080695,-0.183659743786896,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38909,30931
O=C(O)c1cc2ccccc2[nH]1,294.65,ethyl acetate,CCOC(C)=O,0.07352,0.809390253374259,-0.0918420296593799,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38910,30932
O=C(O)c1cc2ccccc2[nH]1,299.55,ethyl acetate,CCOC(C)=O,0.08652,0.9595643497601294,-0.0179258955417033,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38911,30933
O=C(O)c1cc2ccccc2[nH]1,304.65,ethyl acetate,CCOC(C)=O,0.10049,1.1238303770557212,0.0507007668667091,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38912,30934
O=C(O)c1cc2ccccc2[nH]1,309.35,ethyl acetate,CCOC(C)=O,0.10785,1.2081339369598347,0.0821150840021042,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38913,30935
O=C(O)c1cc2ccccc2[nH]1,313.95,ethyl acetate,CCOC(C)=O,0.11644,1.3085498803211717,0.1167902820659696,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38914,30936
O=C(O)c1cc2ccccc2[nH]1,318.65,ethyl acetate,CCOC(C)=O,0.1214,1.362896868849735,0.134462993777414,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38915,30937
O=C(O)c1cc2ccccc2[nH]1,324.35,ethyl acetate,CCOC(C)=O,0.12774,1.4328055539120756,0.156187256278086,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38916,30938
O=C(O)c1cc2ccccc2[nH]1,328.75,ethyl acetate,CCOC(C)=O,0.13389,1.5029251153663286,0.1769373420018194,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38917,30939
O=C(O)c1cc2ccccc2[nH]1,333.65,ethyl acetate,CCOC(C)=O,0.14002,1.571764800550184,0.1963875585829123,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,38918,30940
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,288.2,ethyl acetate,CCOC(C)=O,6.956e-05,0.0007158263656998,-3.1451923094845986,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38973,30985
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,293.2,ethyl acetate,CCOC(C)=O,7.875e-05,0.0008048910563329,-3.094262898309532,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38974,30986
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,298.2,ethyl acetate,CCOC(C)=O,8.381e-05,0.0008507434587416,-3.070201381454398,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38975,30987
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,303.2,ethyl acetate,CCOC(C)=O,9.124e-05,0.0009197814585632,-3.036315349409554,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38976,30988
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,308.2,ethyl acetate,CCOC(C)=O,0.00011788,0.0011801126909926,-2.9280765191858595,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38977,30989
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,313.2,ethyl acetate,CCOC(C)=O,0.00013793,0.0013712036257169,-2.8628980470641228,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38978,30990
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,318.2,ethyl acetate,CCOC(C)=O,0.00017798,0.0017569581413935,-2.7552385852197485,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38979,30991
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,323.2,ethyl acetate,CCOC(C)=O,0.00022451,0.0022006645696497,-2.65744614856511,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38980,30992
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,328.2,ethyl acetate,CCOC(C)=O,0.00028931,0.002815757945554,-2.5504046817133283,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,38981,30993
O=C(O)c1ccc(O)c(O)c1,293.15,ethyl acetate,CCOC(C)=O,0.00478,0.0490883135117047,-1.3090218883552558,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,39046,31047
O=C(O)c1ccc(O)c(O)c1,298.15,ethyl acetate,CCOC(C)=O,0.00671,0.0685786653871398,-1.1638109709656148,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,39047,31048
O=C(O)c1ccc(O)c(O)c1,303.15,ethyl acetate,CCOC(C)=O,0.00906,0.0921850377696852,-1.03533956204148,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,39048,31049
O=C(O)c1ccc(O)c(O)c1,308.15,ethyl acetate,CCOC(C)=O,0.013,0.1318833291387144,-0.8798100984690993,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,39049,31050
O=C(O)c1ccc(O)c(O)c1,313.15,ethyl acetate,CCOC(C)=O,0.01791,0.1812948240443496,-0.7416145948072258,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,39050,31051
O=C(O)c1ccc(O)c(O)c1,318.15,ethyl acetate,CCOC(C)=O,0.02329,0.2353440199761352,-0.6282968325150686,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,39051,31052
CC1(C)COC(=O)[C@@H]1O,288.15,ethyl acetate,CCOC(C)=O,0.2903,4.208477138869524,0.6241249723602523,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,39067,31068
CC1(C)COC(=O)[C@@H]1O,293.15,ethyl acetate,CCOC(C)=O,0.3452,5.388047632162297,0.7314314263779356,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,39068,31069
CC1(C)COC(=O)[C@@H]1O,298.15,ethyl acetate,CCOC(C)=O,0.3854,6.365928060473323,0.8038617264753708,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,39069,31070
CC1(C)COC(=O)[C@@H]1O,303.15,ethyl acetate,CCOC(C)=O,0.446,8.117170972510056,0.9094046936368946,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,39070,31071
CC1(C)COC(=O)[C@@H]1O,308.15,ethyl acetate,CCOC(C)=O,0.5012,10.061166113285342,1.002648319409308,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,39071,31072
CC1(C)COC(=O)[C@@H]1O,313.15,ethyl acetate,CCOC(C)=O,0.6071,15.360993745490523,1.186419312324572,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,39072,31073
CC1(C)COC(=O)[C@@H]1O,318.15,ethyl acetate,CCOC(C)=O,0.665,19.591881776733665,1.292076151461946,D-pantolactone,599-04-2,439368.0,No,10.1021/je500996n,39073,31074
Nc1ccccn1,288.15,ethyl acetate,CCOC(C)=O,0.3444,5.404766544796622,0.7327769396406212,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39254,31234
Nc1ccccn1,290.15,ethyl acetate,CCOC(C)=O,0.3633,5.855908607261252,0.7675942901009071,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39255,31235
Nc1ccccn1,292.15,ethyl acetate,CCOC(C)=O,0.3835,6.36662215348248,0.8039090761043198,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39256,31236
Nc1ccccn1,294.15,ethyl acetate,CCOC(C)=O,0.4048,6.941673194866962,0.841464163785578,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39257,31237
Nc1ccccn1,296.15,ethyl acetate,CCOC(C)=O,0.4265,7.56970088359787,0.8790787187115067,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39258,31238
Nc1ccccn1,298.15,ethyl acetate,CCOC(C)=O,0.4497,8.295946579826188,0.9188659468330812,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39259,31239
Nc1ccccn1,300.15,ethyl acetate,CCOC(C)=O,0.4745,9.140285538949236,0.9609597631356936,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39260,31240
Nc1ccccn1,302.15,ethyl acetate,CCOC(C)=O,0.4994,10.070489044029356,1.0030505613149132,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39261,31241
Nc1ccccn1,304.15,ethyl acetate,CCOC(C)=O,0.5252,11.135254149137111,1.0467001337461883,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39262,31242
Nc1ccccn1,306.15,ethyl acetate,CCOC(C)=O,0.5529,12.414177259384624,1.0939179422917653,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39263,31243
Nc1ccccn1,308.15,ethyl acetate,CCOC(C)=O,0.5809,13.878656197350068,1.1423474175360848,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39264,31244
Nc1ccccn1,310.15,ethyl acetate,CCOC(C)=O,0.611,15.679682333882308,1.1953372597489609,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39265,31245
Nc1ccccn1,312.15,ethyl acetate,CCOC(C)=O,0.6419,17.843843288684766,1.251488400449521,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39266,31246
Nc1ccccn1,314.15,ethyl acetate,CCOC(C)=O,0.6744,20.56055187514553,1.3130347675758522,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39267,31247
Nc1ccccn1,316.15,ethyl acetate,CCOC(C)=O,0.7082,24.02398430485568,1.380645035461454,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39268,31248
Nc1ccccn1,318.15,ethyl acetate,CCOC(C)=O,0.7432,28.56340611878371,1.455809994784456,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39269,31249
Nc1ccccn1,320.15,ethyl acetate,CCOC(C)=O,0.7801,34.91681271617448,1.5430345934827567,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39270,31250
Nc1ccccn1,323.15,ethyl acetate,CCOC(C)=O,0.8383,50.79806992619971,1.7058472115688597,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,39271,31251
O=C1OC(=O)c2cc(Cl)ccc21,283.15,ethyl acetate,CCOC(C)=O,0.1777,2.238978145239076,0.3500498544328062,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39306,31285
O=C1OC(=O)c2cc(Cl)ccc21,288.15,ethyl acetate,CCOC(C)=O,0.1843,2.324596687828973,0.3663476146693767,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39307,31286
O=C1OC(=O)c2cc(Cl)ccc21,293.15,ethyl acetate,CCOC(C)=O,0.2056,2.645167541596936,0.4224531849105808,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39308,31287
O=C1OC(=O)c2cc(Cl)ccc21,298.15,ethyl acetate,CCOC(C)=O,0.2275,2.989685361344312,0.4756254849725549,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39309,31288
O=C1OC(=O)c2cc(Cl)ccc21,303.15,ethyl acetate,CCOC(C)=O,0.2607,3.5554937914955542,0.550899924623994,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39310,31289
O=C1OC(=O)c2cc(Cl)ccc21,308.15,ethyl acetate,CCOC(C)=O,0.2929,4.147651289923955,0.6178022363313129,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39311,31290
O=C1OC(=O)c2cc(Cl)ccc21,313.15,ethyl acetate,CCOC(C)=O,0.3261,4.810569026603877,0.6821964506976841,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39312,31291
O=C1OC(=O)c2cc(Cl)ccc21,318.15,ethyl acetate,CCOC(C)=O,0.3773,5.980083563118022,0.776707252675282,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39313,31292
O=C1OC(=O)c2cc(Cl)ccc21,323.15,ethyl acetate,CCOC(C)=O,0.4366,7.5931967650126415,0.8804246540399098,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,39314,31293
C/C=C/C=C/C(=O)O,283.15,n-propanol,CCCO,0.020131,0.2775586952969111,-0.5566451626383193,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39503,31445
C/C=C/C=C/C(=O)O,288.15,n-propanol,CCCO,0.028282,0.3910782004352092,-0.407736391909182,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39504,31446
C/C=C/C=C/C(=O)O,293.15,n-propanol,CCCO,0.038941,0.541758847674403,-0.2661939873181692,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39505,31447
C/C=C/C=C/C(=O)O,298.15,n-propanol,CCCO,0.051932,0.7288138612376773,-0.1373833761533489,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39506,31448
C/C=C/C=C/C(=O)O,303.15,n-propanol,CCCO,0.067651,0.9606880774279036,-0.017417599055183,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39507,31449
C/C=C/C=C/C(=O)O,308.15,n-propanol,CCCO,0.085141,1.2257502939057516,0.0884020060517103,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39508,31450
C/C=C/C=C/C(=O)O,313.15,n-propanol,CCCO,0.093824,1.3566808867283262,0.1324777065905298,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39509,31451
C/C=C/C=C/C(=O)O,318.15,n-propanol,CCCO,0.129032,1.9309800647646336,0.285777790191924,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39510,31452
C/C=C/C=C/C(=O)O,323.15,n-propanol,CCCO,0.150504,2.2968590362965378,0.3611343423273182,Sorbic acid,110-44-1,643460.0,No,10.1007/s10953-020-01011-0,39511,31453
C=C(CC(=O)O)C(=O)O,283.15,n-propanol,CCCO,0.0646,0.9330236647224968,-0.0301073408965236,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39561,31485
C=C(CC(=O)O)C(=O)O,288.15,n-propanol,CCCO,0.0676,0.9741776663701583,-0.0113618311216522,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39562,31486
C=C(CC(=O)O)C(=O)O,293.15,n-propanol,CCCO,0.071,1.0218604663826,0.009391597543096,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39563,31487
C=C(CC(=O)O)C(=O)O,298.15,n-propanol,CCCO,0.0746,1.0725817320148392,0.0304303958782959,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39564,31488
C=C(CC(=O)O)C(=O)O,303.15,n-propanol,CCCO,0.0787,1.13099412998009,0.0534603508813605,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39565,31489
C=C(CC(=O)O)C(=O)O,308.15,n-propanol,CCCO,0.0829,1.190570894368959,0.0757552612415527,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39566,31490
C=C(CC(=O)O)C(=O)O,313.15,n-propanol,CCCO,0.0878,1.2611907186898974,0.1007807660430458,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39567,31491
C=C(CC(=O)O)C(=O)O,318.15,n-propanol,CCCO,0.0924,1.3269667606312052,0.1228600442998171,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39568,31492
C=C(CC(=O)O)C(=O)O,323.15,n-propanol,CCCO,0.0968,1.389437661477685,0.1428390664904492,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39569,31493
C=C(CC(=O)O)C(=O)O,328.15,n-propanol,CCCO,0.1033,1.4857243904330364,0.1719382530211292,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,39570,31494
CP(=O)(O)O,288.38,n-propanol,CCCO,0.4031,9.075525815425694,0.9578717964764648,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,39660,31553
CP(=O)(O)O,293.25,n-propanol,CCCO,0.4259,9.920438495628623,0.9965308689306938,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,39661,31554
CP(=O)(O)O,298.25,n-propanol,CCCO,0.4533,11.031361196245893,1.0426291047832803,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,39662,31555
CP(=O)(O)O,303.17,n-propanol,CCCO,0.4792,12.179917701595942,1.0856443538253049,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,39663,31556
CP(=O)(O)O,308.4,n-propanol,CCCO,0.5085,13.621394228902664,1.1342215624173944,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,39664,31557
CP(=O)(O)O,313.32,n-propanol,CCCO,0.5304,14.79491618924795,1.1701125092972442,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,39665,31558
CP(=O)(O)O,318.44,n-propanol,CCCO,0.5647,16.902344650958714,1.227946953036409,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,39666,31559
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,283.15,n-propanol,CCCO,0.0006651,0.0089915259056948,-2.046166600125624,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,39684,31577
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,288.13,n-propanol,CCCO,0.0008586,0.0115513988497071,-1.9373654204538195,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,39685,31578
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,293.15,n-propanol,CCCO,0.001107,0.0148175913723712,-1.8292223860127312,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,39686,31579
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,298.15,n-propanol,CCCO,0.001427,0.0190136378414802,-1.7209347824858334,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,39687,31580
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,303.15,n-propanol,CCCO,0.001838,0.0243798575912808,-1.6129688355306615,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,39688,31581
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,308.15,n-propanol,CCCO,0.002364,0.0312099292343714,-1.50570721605613,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,39689,31582
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,313.15,n-propanol,CCCO,0.003038,0.0399287286640498,-1.398714517578708,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,39690,31583
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,318.15,n-propanol,CCCO,0.003899,0.051019056087224,-1.2922675806125896,Linezolid,165800-03-3,441401.0,Yes,10.1016/j.fluid.2016.10.021,39691,31584
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.0,n-propanol,CCCO,0.0024,0.0326709899194231,-1.4858377063562196,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39692,31585
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.06,n-propanol,CCCO,0.0037,0.0501774423699424,-1.2994914791897836,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39693,31586
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,287.98,n-propanol,CCCO,0.0055,0.0743523299347177,-1.1287054177010505,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39694,31587
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,292.87,n-propanol,CCCO,0.0088,0.1187682299732457,-0.92529971585768,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39695,31588
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,297.33,n-propanol,CCCO,0.0132,0.1781337750698114,-0.749253728286546,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39696,31589
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.29,n-propanol,CCCO,0.0205,0.2772944436993697,-0.5570588325313319,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39697,31590
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.07,n-propanol,CCCO,0.0309,0.4203793730694203,-0.376358601830053,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39698,31591
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.14,n-propanol,CCCO,0.0471,0.6482513431689583,-0.1882565747047543,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39699,31592
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,316.88,n-propanol,CCCO,0.0687,0.9627043314165196,-0.0165070741949493,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39700,31593
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,321.47,n-propanol,CCCO,0.0997,1.4382929757700214,0.1578473594824724,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,39701,31594
O=C(O)c1ccccc1O,278.15,n-propanol,CCCO,0.1017,1.5372400002002269,0.1867416766251349,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39808,31673
O=C(O)c1ccccc1O,283.15,n-propanol,CCCO,0.1108,1.6834406623329576,0.2261978130463354,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39809,31674
O=C(O)c1ccccc1O,288.15,n-propanol,CCCO,0.1204,1.8392256034425565,0.264635004018304,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39810,31675
O=C(O)c1ccccc1O,293.15,n-propanol,CCCO,0.1314,2.0226675311672637,0.3059245030152143,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39811,31676
O=C(O)c1ccccc1O,298.15,n-propanol,CCCO,0.1428,2.2164968000180894,0.3456671086398698,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39812,31677
O=C(O)c1ccccc1O,303.15,n-propanol,CCCO,0.1543,2.4156626538106343,0.3830362851569107,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39813,31678
O=C(O)c1ccccc1O,308.15,n-propanol,CCCO,0.168,2.659520728373065,0.4248033795721694,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39814,31679
O=C(O)c1ccccc1O,313.15,n-propanol,CCCO,0.1806,2.888006087989264,0.4605981044022262,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39815,31680
O=C(O)c1ccccc1O,318.15,n-propanol,CCCO,0.196,3.1774782238964923,0.5020825829006336,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,39816,31681
Nc1ccc(N2CCOCC2=O)cc1,278.15,n-propanol,CCCO,0.000322,0.0043735879106653,-2.359162139578042,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40013,31774
Nc1ccc(N2CCOCC2=O)cc1,283.15,n-propanol,CCCO,0.000404,0.005460273066983,-2.262785637786376,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40014,31775
Nc1ccc(N2CCOCC2=O)cc1,288.15,n-propanol,CCCO,0.000506,0.0068024297158046,-2.167335936750834,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40015,31776
Nc1ccc(N2CCOCC2=O)cc1,293.15,n-propanol,CCCO,0.000649,0.0086831161064638,-2.061324391760986,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40016,31777
Nc1ccc(N2CCOCC2=O)cc1,298.15,n-propanol,CCCO,0.000825,0.0109858446383868,-1.9591665470558208,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40017,31778
Nc1ccc(N2CCOCC2=O)cc1,303.15,n-propanol,CCCO,0.001053,0.0139563744768608,-1.8552273860960693,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40018,31779
Nc1ccc(N2CCOCC2=O)cc1,308.15,n-propanol,CCCO,0.001334,0.0175935301392803,-1.7546470106738996,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40019,31780
Nc1ccc(N2CCOCC2=O)cc1,313.15,n-propanol,CCCO,0.001702,0.022339614409241,-1.6509243272537175,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40020,31781
Nc1ccc(N2CCOCC2=O)cc1,318.15,n-propanol,CCCO,0.00216,0.0282146977407302,-1.5495245978921184,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40021,31782
Nc1ccc(N2CCOCC2=O)cc1,323.15,n-propanol,CCCO,0.002739,0.0356066269906244,-1.4484691650154655,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40022,31783
Nc1ccc(N2CCOCC2=O)cc1,328.15,n-propanol,CCCO,0.003485,0.0451028560306243,-1.3457959565905957,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40023,31784
Nc1ccc(N2CCOCC2=O)cc1,333.15,n-propanol,CCCO,0.004433,0.05709665646961,-1.2433893229155135,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,40024,31785
Cc1ccc(S(C)(=O)=O)cc1,278.15,n-propanol,CCCO,0.005958,0.0813837856767496,-1.0894621122182542,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40168,31923
Cc1ccc(S(C)(=O)=O)cc1,283.15,n-propanol,CCCO,0.008391,0.1143222512177096,-0.9418692320669592,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40169,31924
Cc1ccc(S(C)(=O)=O)cc1,288.15,n-propanol,CCCO,0.012,0.1631992051583862,-0.7872819607547523,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40170,31925
Cc1ccc(S(C)(=O)=O)cc1,293.15,n-propanol,CCCO,0.01596,0.2168548289486141,-0.6638309024873836,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40171,31926
Cc1ccc(S(C)(=O)=O)cc1,298.15,n-propanol,CCCO,0.0220199999999999,0.2995769568202794,-0.523491595213803,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40172,31927
Cc1ccc(S(C)(=O)=O)cc1,303.15,n-propanol,CCCO,0.02999,0.409342600204009,-0.3879130560613119,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40173,31928
Cc1ccc(S(C)(=O)=O)cc1,308.15,n-propanol,CCCO,0.04001,0.5489329071180533,-0.2604807335991255,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40174,31929
Cc1ccc(S(C)(=O)=O)cc1,313.15,n-propanol,CCCO,0.05198,0.7184475922116381,-0.1436049063654038,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40175,31930
Cc1ccc(S(C)(=O)=O)cc1,318.15,n-propanol,CCCO,0.06903,0.9664619211279204,-0.0148152526233298,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,40176,31931
COc1cc(Cl)nc(N)n1,273.15,n-propanol,CCCO,0.001223,0.0167098953533455,-1.7770262698915795,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40261,32016
COc1cc(Cl)nc(N)n1,278.15,n-propanol,CCCO,0.001582,0.0215147448714066,-1.6672637995510846,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40262,32017
COc1cc(Cl)nc(N)n1,283.15,n-propanol,CCCO,0.002011,0.0272234914204825,-1.5650561771704443,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40263,32018
COc1cc(Cl)nc(N)n1,288.15,n-propanol,CCCO,0.00256,0.0344863254617657,-1.4623530774996454,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40264,32019
COc1cc(Cl)nc(N)n1,293.15,n-propanol,CCCO,0.003231,0.0433402485972112,-1.3631086019205063,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40265,32020
COc1cc(Cl)nc(N)n1,298.15,n-propanol,CCCO,0.004071,0.054386835157096,-1.2645062126281044,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40266,32021
COc1cc(Cl)nc(N)n1,303.15,n-propanol,CCCO,0.005017,0.0667598158629754,-1.1754848698628322,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40267,32022
COc1cc(Cl)nc(N)n1,308.15,n-propanol,CCCO,0.006184,0.0819560314874296,-1.0864190793684283,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40268,32023
COc1cc(Cl)nc(N)n1,313.15,n-propanol,CCCO,0.007496,0.0989631772847003,-1.0045263698152578,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40269,32024
COc1cc(Cl)nc(N)n1,318.15,n-propanol,CCCO,0.009162,0.1205230722441307,-0.9189298062911866,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40270,32025
COc1cc(Cl)nc(N)n1,323.15,n-propanol,CCCO,0.01126,0.1476399619136396,-0.8307960755103704,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,40271,32026
O=Cc1cccc([N+](=O)[O-])c1,273.15,n-propanol,CCCO,0.0254,0.3556502476423165,-0.4489768845630542,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40287,32042
O=Cc1cccc([N+](=O)[O-])c1,275.65,n-propanol,CCCO,0.02934,0.411455906393999,-0.3856766990563753,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40288,32043
O=Cc1cccc([N+](=O)[O-])c1,278.15,n-propanol,CCCO,0.03376,0.4744162420666051,-0.3238404509271988,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40289,32044
O=Cc1cccc([N+](=O)[O-])c1,280.65,n-propanol,CCCO,0.03853,0.5427682809979321,-0.2653855401391867,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40290,32045
O=Cc1cccc([N+](=O)[O-])c1,283.15,n-propanol,CCCO,0.04417,0.6243156886794913,-0.2045957513712558,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40291,32046
O=Cc1cccc([N+](=O)[O-])c1,285.65,n-propanol,CCCO,0.05049,0.716583644073374,-0.1447331087707249,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40292,32047
O=Cc1cccc([N+](=O)[O-])c1,288.15,n-propanol,CCCO,0.05754,0.8203528069834781,-0.0859993315510907,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40293,32048
O=Cc1cccc([N+](=O)[O-])c1,290.65,n-propanol,CCCO,0.06481,0.9291846032175202,-0.0318979951622348,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40294,32049
O=Cc1cccc([N+](=O)[O-])c1,293.15,n-propanol,CCCO,0.07287,1.0508896098127416,0.0215570981718116,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40295,32050
O=Cc1cccc([N+](=O)[O-])c1,295.65,n-propanol,CCCO,0.08329,1.2120158272706678,0.0835082911598333,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40296,32051
O=Cc1cccc([N+](=O)[O-])c1,298.15,n-propanol,CCCO,0.0942,1.3836927009373512,0.1410396500154443,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40297,32052
O=Cc1cccc([N+](=O)[O-])c1,300.65,n-propanol,CCCO,0.1058,1.5702710784914609,0.1959746318555005,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40298,32053
O=Cc1cccc([N+](=O)[O-])c1,303.152,n-propanol,CCCO,0.1199,1.803406908140972,0.2560937289531632,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,40299,32054
c1ccc(-c2nnn[nH]2)cc1,283.15,n-propanol,CCCO,0.01362,0.1865478965313606,-0.72920964359433,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40451,32199
c1ccc(-c2nnn[nH]2)cc1,285.65,n-propanol,CCCO,0.01417,0.1936996712514735,-0.712871116368097,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40452,32200
c1ccc(-c2nnn[nH]2)cc1,288.15,n-propanol,CCCO,0.01477,0.2014357758312858,-0.6958633944264351,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40453,32201
c1ccc(-c2nnn[nH]2)cc1,290.65,n-propanol,CCCO,0.0154,0.2097107662269602,-0.6783792729541327,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40454,32202
c1ccc(-c2nnn[nH]2)cc1,293.15,n-propanol,CCCO,0.01601,0.2175452523928326,-0.6624503901101444,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40455,32203
c1ccc(-c2nnn[nH]2)cc1,295.65,n-propanol,CCCO,0.01668,0.2262812513787541,-0.6453514281931408,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40456,32204
c1ccc(-c2nnn[nH]2)cc1,298.15,n-propanol,CCCO,0.01739,0.2354721048672553,-0.6280605340543076,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40457,32205
c1ccc(-c2nnn[nH]2)cc1,300.65,n-propanol,CCCO,0.01809,0.2445065588752132,-0.6117094864581236,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40458,32206
c1ccc(-c2nnn[nH]2)cc1,303.15,n-propanol,CCCO,0.01885,0.254368094143472,-0.5945373639608077,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40459,32207
c1ccc(-c2nnn[nH]2)cc1,305.65,n-propanol,CCCO,0.01957,0.2635497752056931,-0.5791373498795632,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40460,32208
c1ccc(-c2nnn[nH]2)cc1,308.15,n-propanol,CCCO,0.02043,0.2746947218331862,-0.5611496853218637,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40461,32209
c1ccc(-c2nnn[nH]2)cc1,310.65,n-propanol,CCCO,0.02126,0.2853235121768587,-0.5446624386901836,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40462,32210
c1ccc(-c2nnn[nH]2)cc1,313.15,n-propanol,CCCO,0.02209,0.2959873474595889,-0.5287268532854076,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40463,32211
c1ccc(-c2nnn[nH]2)cc1,315.65,n-propanol,CCCO,0.02296,0.3070737675089118,-0.5127572825889504,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40464,32212
c1ccc(-c2nnn[nH]2)cc1,318.15,n-propanol,CCCO,0.0239,0.3191436064759247,-0.4960138515319627,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,40465,32213
S=c1[nH]c2ccccc2s1,273.15,n-propanol,CCCO,0.01505,0.2085153931571983,-0.6808618787407463,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40466,32214
S=c1[nH]c2ccccc2s1,275.65,n-propanol,CCCO,0.01602,0.221618782708409,-0.6543934349141155,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40467,32215
S=c1[nH]c2ccccc2s1,278.15,n-propanol,CCCO,0.01702,0.2351023647745321,-0.6287430025068549,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40468,32216
S=c1[nH]c2ccccc2s1,280.65,n-propanol,CCCO,0.01813,0.2500892372285057,-0.6019049980449777,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40469,32217
S=c1[nH]c2ccccc2s1,283.15,n-propanol,CCCO,0.01939,0.267140046976506,-0.5732610019927904,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40470,32218
S=c1[nH]c2ccccc2s1,285.65,n-propanol,CCCO,0.02054,0.2826017183008231,-0.5488252018423893,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40471,32219
S=c1[nH]c2ccccc2s1,288.15,n-propanol,CCCO,0.02188,0.3005722734735263,-0.5220510837385338,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40472,32220
S=c1[nH]c2ccccc2s1,290.65,n-propanol,CCCO,0.02321,0.3185911982112746,-0.4967662267178042,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40473,32221
S=c1[nH]c2ccccc2s1,293.15,n-propanol,CCCO,0.02454,0.3363675220911585,-0.4731859440796054,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40474,32222
S=c1[nH]c2ccccc2s1,295.65,n-propanol,CCCO,0.02604,0.3566541295252783,-0.447752743128904,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40475,32223
S=c1[nH]c2ccccc2s1,298.15,n-propanol,CCCO,0.02766,0.3784905906040527,-0.4219449127280635,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40476,32224
S=c1[nH]c2ccccc2s1,300.65,n-propanol,CCCO,0.02905,0.3970753252801464,-0.4011270996589155,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40477,32225
S=c1[nH]c2ccccc2s1,303.15,n-propanol,CCCO,0.03089,0.4220185325512683,-0.374668476981393,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40478,32226
S=c1[nH]c2ccccc2s1,305.65,n-propanol,CCCO,0.03239,0.441976334831027,-0.3546009838804251,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40479,32227
S=c1[nH]c2ccccc2s1,308.15,n-propanol,CCCO,0.0342,0.4663976238143221,-0.3312436708711622,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40480,32228
S=c1[nH]c2ccccc2s1,310.65,n-propanol,CCCO,0.03596,0.4899663651724535,-0.3098337320559172,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40481,32229
S=c1[nH]c2ccccc2s1,313.15,n-propanol,CCCO,0.03796,0.5170224390936388,-0.2864906078478952,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40482,32230
S=c1[nH]c2ccccc2s1,315.65,n-propanol,CCCO,0.04002,0.54475105115033,-0.263801923067301,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40483,32231
S=c1[nH]c2ccccc2s1,318.15,n-propanol,CCCO,0.04211,0.5729967547648741,-0.2418478377039865,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,40484,32232
c1ccc2c(c1)sc1ccccc12,288.05,n-propanol,CCCO,0.0065,0.0879531407775803,-1.055748647417238,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40522,32253
c1ccc2c(c1)sc1ccccc12,295.95,n-propanol,CCCO,0.0083,0.1116123035714815,-0.9522879283493524,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40523,32254
c1ccc2c(c1)sc1ccccc12,300.15,n-propanol,CCCO,0.0099,0.1327708249559903,-0.8768973462980796,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40524,32255
c1ccc2c(c1)sc1ccccc12,303.85,n-propanol,CCCO,0.0118,0.1579543449010873,-0.8014684233162004,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40525,32256
c1ccc2c(c1)sc1ccccc12,307.85,n-propanol,CCCO,0.0143,0.1911140195642391,-0.7187074532063129,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40526,32257
c1ccc2c(c1)sc1ccccc12,314.65,n-propanol,CCCO,0.0183,0.2438417740221764,-0.6128918907061457,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40527,32258
c1ccc2c(c1)sc1ccccc12,320.65,n-propanol,CCCO,0.0232,0.3087416668231693,-0.5104047555186887,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40528,32259
c1ccc2c(c1)sc1ccccc12,324.05,n-propanol,CCCO,0.0292,0.3895968220842807,-0.4093845942905723,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40529,32260
c1ccc2c(c1)sc1ccccc12,328.95,n-propanol,CCCO,0.0363,0.4853808438398992,-0.313917367639008,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40530,32261
c1ccc2c(c1)sc1ccccc12,332.25,n-propanol,CCCO,0.043,0.5769740077494424,-0.238843751047475,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40531,32262
c1ccc2c(c1)sc1ccccc12,336.05,n-propanol,CCCO,0.0486,0.6533081836745397,-0.1848819015799199,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,40532,32263
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.15,n-propanol,CCCO,0.0002201999999999,0.0029905776286157,-2.5242449198053363,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40660,32355
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.15,n-propanol,CCCO,0.0003265,0.0044124775887614,-2.355317487406264,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40661,32356
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.15,n-propanol,CCCO,0.0004541,0.0061043931677436,-2.21435750239875,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40662,32357
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.15,n-propanol,CCCO,0.0006454,0.0086349197956599,-2.0637416919661304,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40663,32358
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.15,n-propanol,CCCO,0.0009115,0.012138744671883,-1.915826223496608,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40664,32359
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.15,n-propanol,CCCO,0.0012619999999999,0.0167299433491384,-1.7765055296412042,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40665,32360
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.15,n-propanol,CCCO,0.001669,0.0220190817497299,-1.657200796142671,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40666,32361
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.15,n-propanol,CCCO,0.002223,0.0291932396227996,-1.5347177079500929,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40667,32362
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.15,n-propanol,CCCO,0.002955,0.038630051362479,-1.413074714417272,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40668,32363
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.15,n-propanol,CCCO,0.003952,0.0514380274936004,-1.2887156937593731,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,40669,32364
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,n-propanol,CCCO,0.01103,0.1514378789269228,-0.8197654818280959,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40764,32433
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,n-propanol,CCCO,0.01234,0.1687971855359339,-0.772634798921285,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40765,32434
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,n-propanol,CCCO,0.01391,0.1895414999668822,-0.7222956868389777,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40766,32435
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,n-propanol,CCCO,0.01551,0.2106441738034227,-0.676450548500182,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40767,32436
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,n-propanol,CCCO,0.01733,0.2346453372903789,-0.6295880713648834,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40768,32437
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,n-propanol,CCCO,0.01953,0.26372701736316,-0.578845376878162,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40769,32438
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,n-propanol,CCCO,0.0216,0.2907734378877688,-0.5364452687402678,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40770,32439
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,n-propanol,CCCO,0.02406,0.3230344369884468,-0.4907511773690564,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40771,32440
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,n-propanol,CCCO,0.02692,0.3605861730697731,-0.4429909306214646,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,40772,32441
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,278.15,n-propanol,CCCO,8.62e-05,0.0011705415306298,-2.931613172993929,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40801,32461
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,283.15,n-propanol,CCCO,0.0001066,0.0014403266938661,-2.841538990369057,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40802,32462
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,288.15,n-propanol,CCCO,0.0001447,0.0019445768708216,-2.711174884137093,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40803,32463
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,293.15,n-propanol,CCCO,0.0002103,0.0028124161116514,-2.550920422761552,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40804,32464
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,298.15,n-propanol,CCCO,0.0002787,0.0037091900578452,-2.4307209129753224,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40805,32465
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,303.15,n-propanol,CCCO,0.0003877,0.0051351235762195,-2.289449100689008,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40806,32466
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,308.15,n-propanol,CCCO,0.0005019,0.0066138242008104,-2.179547353061962,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40807,32467
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,313.15,n-propanol,CCCO,0.0006958,0.0091235326321737,-2.0398369702681145,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40808,32468
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,318.15,n-propanol,CCCO,0.0009674,0.01262144221163,-1.8988910168219868,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40809,32469
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,323.15,n-propanol,CCCO,0.001306,0.0169534611083864,-1.770741625671672,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,40810,32470
O=C1CCc2cc(O)ccc2N1,278.15,n-propanol,CCCO,0.001728,0.0235037398517145,-1.62886302846286,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40953,32539
O=C1CCc2cc(O)ccc2N1,283.15,n-propanol,CCCO,0.002024,0.0273998331140246,-1.5622520823576749,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40954,32540
O=C1CCc2cc(O)ccc2N1,288.15,n-propanol,CCCO,0.002365,0.031853210071585,-1.4968467942194916,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40955,32541
O=C1CCc2cc(O)ccc2N1,293.15,n-propanol,CCCO,0.002697,0.036157865406772,-1.441797216178522,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40956,32542
O=C1CCc2cc(O)ccc2N1,298.15,n-propanol,CCCO,0.003141,0.0419232811659185,-1.37754473421882,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40957,32543
O=C1CCc2cc(O)ccc2N1,303.15,n-propanol,CCCO,0.003643,0.048409532054579,-1.3150691153986966,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40958,32544
O=C1CCc2cc(O)ccc2N1,308.15,n-propanol,CCCO,0.004192,0.0554450892860656,-1.2561369128224211,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40959,32545
O=C1CCc2cc(O)ccc2N1,313.15,n-propanol,CCCO,0.004821,0.0634763938962517,-1.1973877535530382,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40960,32546
O=C1CCc2cc(O)ccc2N1,318.15,n-propanol,CCCO,0.0055439999999999,0.072664151975485,-1.1386797905013115,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40961,32547
O=C1CCc2cc(O)ccc2N1,323.15,n-propanol,CCCO,0.006415,0.0837026624437941,-1.0772607275950523,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,40962,32548
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,n-propanol,CCCO,0.0080299999999999,0.1099155482854192,-0.9589408693877682,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,41424,32943
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,n-propanol,CCCO,0.0335,0.4517784478099398,-0.3450744910351176,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,41432,32944
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,298.15,n-propanol,CCCO,0.0004900999999999,0.0065240708086137,-2.185481334016901,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,41575,33025
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,303.15,n-propanol,CCCO,0.00052,0.0068883614119029,-2.161884074812607,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,41576,33026
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,308.15,n-propanol,CCCO,0.0005407,0.0071253906613237,-2.1471913197536816,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,41577,33027
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,313.15,n-propanol,CCCO,0.000565,0.0074074752927629,-2.130329788411474,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,41578,33028
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,318.15,n-propanol,CCCO,0.0005856,0.0076372679112453,-2.1170619743136387,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,41579,33029
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,323.15,n-propanol,CCCO,0.000615,0.0079779245945521,-2.0981100728550413,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,41580,33030
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,328.15,n-propanol,CCCO,0.0006278,0.0081017557927788,-2.09142085167909,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,41581,33031
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,298.15,n-propanol,CCCO,0.0001351999999999,0.0017991048559449,-2.744943524241324,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,41617,33067
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,303.15,n-propanol,CCCO,0.0001523,0.0020167531368151,-2.695347258892032,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,41618,33068
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,308.15,n-propanol,CCCO,0.0001785,0.0023514360552176,-2.6286668269301146,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,41619,33069
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,313.15,n-propanol,CCCO,0.000189,0.0024769669486702,-2.606079788370119,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,41620,33070
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,318.15,n-propanol,CCCO,0.0002154,0.0028081597897592,-2.551578183637564,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,41621,33071
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,323.15,n-propanol,CCCO,0.000226,0.0029305844366833,-2.533045761108038,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,41622,33072
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,328.15,n-propanol,CCCO,0.0002550999999999,0.0032908369313775,-2.482693637473945,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,41623,33073
NC(=O)Cc1ccccc1,273.75,n-propanol,CCCO,0.00819863,0.1127384659941824,-0.9479278788186004,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41654,33081
NC(=O)Cc1ccccc1,279.15,n-propanol,CCCO,0.00976026,0.1336986782426689,-0.8738728861916636,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41655,33082
NC(=O)Cc1ccccc1,284.15,n-propanol,CCCO,0.01140907,0.1557589047310396,-0.807547115358968,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41656,33083
NC(=O)Cc1ccccc1,289.15,n-propanol,CCCO,0.01363207,0.1855855856270674,-0.7314557583204311,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41657,33084
NC(=O)Cc1ccccc1,293.75,n-propanol,CCCO,0.01608395,0.2184862560133312,-0.6605758773448415,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41658,33085
NC(=O)Cc1ccccc1,299.15,n-propanol,CCCO,0.01952193,0.264653001234526,-0.5773231766313268,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41659,33086
NC(=O)Cc1ccccc1,303.25,n-propanol,CCCO,0.0226279,0.3064411388808449,-0.5136529322847595,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41660,33087
NC(=O)Cc1ccccc1,308.95,n-propanol,CCCO,0.02745122,0.3714130037457143,-0.4301428950061911,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41661,33088
NC(=O)Cc1ccccc1,313.15,n-propanol,CCCO,0.03152919,0.4265820689021263,-0.3699974037870292,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41662,33089
NC(=O)Cc1ccccc1,319.15,n-propanol,CCCO,0.03837939,0.519624407944214,-0.2843104573170154,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41663,33090
NC(=O)Cc1ccccc1,324.95,n-propanol,CCCO,0.04519767,0.6125668920578552,-0.2128464795913788,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,41664,33091
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,n-propanol,CCCO,0.03418,0.4805272128460693,-0.3182820126692474,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41851,33255
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,n-propanol,CCCO,0.0391,0.5497383956809334,-0.2598439293067398,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41852,33256
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,n-propanol,CCCO,0.04517,0.63564959206004,-0.1967822273900168,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41853,33257
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,n-propanol,CCCO,0.05484,0.7757844590303489,-0.1102589246908037,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41854,33258
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,n-propanol,CCCO,0.06476,0.92130797482602,-0.0355951695754159,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41855,33259
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,n-propanol,CCCO,0.0751,1.0750578809851663,0.0314318472430248,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41856,33260
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,n-propanol,CCCO,0.08489,1.2218015071664716,0.0870006565249792,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41857,33261
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,n-propanol,CCCO,0.09685,1.405128546065578,0.1477160568341631,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41858,33262
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,n-propanol,CCCO,0.1141,1.6787402488110683,0.2249835030260825,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41859,33263
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,n-propanol,CCCO,0.1311999999999999,1.957769962167346,0.2917616608938367,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,41860,33264
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,n-propanol,CCCO,0.006023,0.0822770385263413,-1.084721348659555,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41896,33300
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,n-propanol,CCCO,0.007925,0.1079225682832543,-0.966887728106598,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41897,33301
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,n-propanol,CCCO,0.01078,0.1464264759463782,-0.8343803896859535,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41898,33302
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,n-propanol,CCCO,0.0147,0.1994792904579102,-0.7001021852238887,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41899,33303
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,n-propanol,CCCO,0.01965,0.2666873801971248,-0.5739975348928932,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41900,33304
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,n-propanol,CCCO,0.02535,0.3443625905386314,-0.4629840337720531,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41901,33305
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,n-propanol,CCCO,0.03293,0.4484884301414042,-0.3482487561662805,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41902,33306
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,n-propanol,CCCO,0.04178,0.5713201248925586,-0.2431204775395758,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41903,33307
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,n-propanol,CCCO,0.05384,0.7416910317298022,-0.1297769722944031,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41904,33308
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,n-propanol,CCCO,0.07005,0.9765538104783196,-0.0103038210397926,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,41905,33309
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,n-propanol,CCCO,0.002851,0.0388221231257827,-1.4109207173608898,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42031,33406
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,n-propanol,CCCO,0.003977,0.0539440725144413,-1.2680562695296855,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42032,33407
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,n-propanol,CCCO,0.005312,0.0717571077285651,-1.1441350744628271,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42033,33408
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,n-propanol,CCCO,0.0068489999999999,0.0922063529808952,-1.035239155199136,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42034,33409
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,n-propanol,CCCO,0.008836,0.1186127161576975,-0.9258687489053224,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42035,33410
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,n-propanol,CCCO,0.01138,0.1524051208521523,-0.817000440342421,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42036,33411
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,n-propanol,CCCO,0.0143,0.1910771280374315,-0.7187912949523702,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42037,33412
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,n-propanol,CCCO,0.0177,0.2361051392392959,-0.626894559643102,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42038,33413
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,n-propanol,CCCO,0.02192,0.2921115516661972,-0.5344512683407646,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,42039,33414
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,n-propanol,CCCO,2.24e-05,0.0003041584385652,-3.5169001299770595,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42147,33490
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,n-propanol,CCCO,2.57e-05,0.0003472176484892,-3.459398208476217,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42148,33491
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,n-propanol,CCCO,3e-05,0.0004031141301651,-3.394571978465193,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42149,33492
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,n-propanol,CCCO,3.4200000000000005e-05,0.0004572881232793,-3.3398100780009314,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42150,33493
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,n-propanol,CCCO,3.97e-05,0.0005282369931509,-3.277171187834196,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42151,33494
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,n-propanol,CCCO,4.61e-05,0.0006103903183955,-3.2143923634882112,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42152,33495
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,n-propanol,CCCO,5.31e-05,0.0006994151041976,-3.1552649931322194,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42153,33496
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,n-propanol,CCCO,6.09e-05,0.0007980315474055,-3.097979939985924,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42154,33497
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,n-propanol,CCCO,7.17e-05,0.0009346152347557,-3.029367144008855,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42155,33498
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,n-propanol,CCCO,8.18e-05,0.0010605629920719,-2.9744635314880266,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,42156,33499
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,n-propanol,CCCO,0.00538,0.0734458415175084,-1.1340327888066857,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42167,33510
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,n-propanol,CCCO,0.006277,0.0853383602020874,-1.068855706473507,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42168,33511
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,n-propanol,CCCO,0.007451,0.1008686817396013,-0.9962436549619588,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42169,33512
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,n-propanol,CCCO,0.008892,0.1199575080078512,-0.9209725648338216,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42170,33513
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,n-propanol,CCCO,0.0105099999999999,0.1413228444736574,-0.8497876298928594,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42171,33514
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,n-propanol,CCCO,0.01258,0.1686807064734495,-0.7729345887285625,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42172,33515
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,n-propanol,CCCO,0.0148799999999999,0.1989441710544273,-0.7012687809005161,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42173,33516
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,n-propanol,CCCO,0.0175,0.2333897655185121,-0.6319181923193071,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42174,33517
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,n-propanol,CCCO,0.02043,0.2718413077740539,-0.5656845491662853,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,42175,33518
COc1cccc(C(=O)O)c1OC,278.15,n-propanol,CCCO,0.0092459999999999,0.1267156273601394,-0.8971698219140478,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42176,33519
COc1cccc(C(=O)O)c1OC,283.15,n-propanol,CCCO,0.01218,0.166581581185993,-0.7783730199250454,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42177,33520
COc1cccc(C(=O)O)c1OC,288.15,n-propanol,CCCO,0.01509,0.205866855327726,-0.6864135693944786,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42178,33521
COc1cccc(C(=O)O)c1OC,293.15,n-propanol,CCCO,0.01972,0.2689711695030691,-0.5702942686843968,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42179,33522
COc1cccc(C(=O)O)c1OC,298.15,n-propanol,CCCO,0.0243199999999999,0.3316478845755977,-0.4793227685150841,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42180,33523
COc1cccc(C(=O)O)c1OC,303.15,n-propanol,CCCO,0.03165,0.4327410028053495,-0.3637719528520118,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42181,33524
COc1cccc(C(=O)O)c1OC,308.15,n-propanol,CCCO,0.03855,0.5280987052885543,-0.2772848972468314,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42182,33525
COc1cccc(C(=O)O)c1OC,313.15,n-propanol,CCCO,0.0500199999999999,0.6899308159864628,-0.1611944567145331,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42183,33526
COc1cccc(C(=O)O)c1OC,318.15,n-propanol,CCCO,0.0618499999999999,0.859310228614231,-0.065850018645927,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42184,33527
COc1cccc(C(=O)O)c1OC,323.15,n-propanol,CCCO,0.07929,1.1164600715491724,0.0478431958213006,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,42185,33528
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,n-propanol,CCCO,0.009231,0.1265081383310531,-0.8978815352108512,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42191,33534
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,n-propanol,CCCO,0.011753,0.160672199224195,-0.7940592618054799,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42192,33535
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,n-propanol,CCCO,0.0151849999999999,0.2071828863937334,-0.6836461207980392,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42193,33536
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,n-propanol,CCCO,0.019699,0.2686789839963729,-0.570766302645204,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42194,33537
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,n-propanol,CCCO,0.03112,0.4273568413530306,-0.3692093392347638,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42195,33538
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,n-propanol,CCCO,0.0434,0.6006839703441763,-0.2213539573384073,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42196,33539
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,n-propanol,CCCO,0.06034,0.8457694423415155,-0.0727480099696787,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42197,33540
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,n-propanol,CCCO,0.084412,1.2080375010486344,0.0820804162765819,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42198,33541
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,n-propanol,CCCO,0.12396,1.844336628172697,0.2658401913462573,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,42199,33542
CC(=O)c1cccc(O)c1,289.15,n-propanol,CCCO,0.15204,2.4077083140382185,0.3816038724210741,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42251,33575
CC(=O)c1cccc(O)c1,292.15,n-propanol,CCCO,0.16125,2.5737388520535647,0.4105644785179356,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42252,33576
CC(=O)c1cccc(O)c1,295.15,n-propanol,CCCO,0.17992,2.9281436031624075,0.4665923717482743,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42253,33577
CC(=O)c1cccc(O)c1,298.15,n-propanol,CCCO,0.19871,3.299522270964844,0.5184510640891085,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42254,33578
CC(=O)c1cccc(O)c1,301.15,n-propanol,CCCO,0.21106,3.548645227698996,0.5500625833559946,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42255,33579
CC(=O)c1cccc(O)c1,304.15,n-propanol,CCCO,0.23034,3.95758849691968,0.5974306350427107,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42256,33580
CC(=O)c1cccc(O)c1,307.15,n-propanol,CCCO,0.25174,4.4352213670695,0.646915300852644,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42257,33581
CC(=O)c1cccc(O)c1,310.15,n-propanol,CCCO,0.27378,4.954505951480596,0.6950003544331645,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42258,33582
CC(=O)c1cccc(O)c1,313.15,n-propanol,CCCO,0.29911,5.591874130716899,0.7475573871742638,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42259,33583
CC(=O)c1cccc(O)c1,316.15,n-propanol,CCCO,0.32868,6.394408492550809,0.8058003767580024,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42260,33584
CC(=O)c1cccc(O)c1,319.15,n-propanol,CCCO,0.36028,7.332388425450947,0.8652454631862218,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42261,33585
CC(=O)c1cccc(O)c1,322.15,n-propanol,CCCO,0.39511,8.477564962016139,0.9282711263813592,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42262,33586
CC(=O)c1cccc(O)c1,325.15,n-propanol,CCCO,0.42502,9.56348325322367,0.9806161017038292,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,42263,33587
NC(=O)c1nc(F)cnc1O,293.15,n-propanol,CCCO,0.00188,0.0251839619293643,-1.598875945844198,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42341,33656
NC(=O)c1nc(F)cnc1O,298.15,n-propanol,CCCO,0.00197,0.0262629612987567,-1.580656306304406,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42342,33657
NC(=O)c1nc(F)cnc1O,303.15,n-propanol,CCCO,0.00225,0.0298570895937584,-1.5249525286596712,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42343,33658
NC(=O)c1nc(F)cnc1O,308.15,n-propanol,CCCO,0.00258,0.0340689742314724,-1.4676409422265932,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42344,33659
NC(=O)c1nc(F)cnc1O,313.15,n-propanol,CCCO,0.00276,0.0362648353545241,-1.4405142899321106,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42345,33660
NC(=O)c1nc(F)cnc1O,318.15,n-propanol,CCCO,0.00299,0.0390889706708682,-1.4079457656856291,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42346,33661
NC(=O)c1nc(F)cnc1O,323.15,n-propanol,CCCO,0.00316,0.0410969189796305,-1.3861907357954908,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42347,33662
NC(=O)c1nc(F)cnc1O,328.15,n-propanol,CCCO,0.00349,0.0451677926393466,-1.3451711329935212,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42348,33663
NC(=O)c1nc(F)cnc1O,333.15,n-propanol,CCCO,0.00395,0.050850987866396,-1.293700605754858,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,42349,33664
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,n-propanol,CCCO,0.015,0.2078121016140943,-0.682329165579647,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42522,33795
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,n-propanol,CCCO,0.0189,0.2615716379012643,-0.5824093481564198,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42523,33796
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,n-propanol,CCCO,0.0238,0.3293788132215122,-0.4823043395831128,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42524,33797
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,n-propanol,CCCO,0.0294,0.4070059715705644,-0.3903992187818584,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42525,33798
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,n-propanol,CCCO,0.0363,0.503632477959515,-0.297886271130113,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42526,33799
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,n-propanol,CCCO,0.0428,0.5949248950205465,-0.2255378573587224,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42527,33800
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,n-propanol,CCCO,0.0529,0.7395142127058866,-0.1310534748916668,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42528,33801
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,n-propanol,CCCO,0.0637,0.896069784375474,-0.0476581669126142,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42529,33802
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,n-propanol,CCCO,0.0751,1.0639506288622744,0.0269214755998603,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,42530,33803
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,n-propanol,CCCO,0.02566,0.3557981015978891,-0.4487963734745802,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42759,33962
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,n-propanol,CCCO,0.02781,0.3843647723789645,-0.4152564229350757,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42760,33963
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,n-propanol,CCCO,0.03219,0.4447130094581644,-0.3519201656865453,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42761,33964
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,n-propanol,CCCO,0.03694,0.5103458758461605,-0.2921353904541114,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42762,33965
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,n-propanol,CCCO,0.04217,0.582910469088305,-0.2343981446694861,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42763,33966
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,n-propanol,CCCO,0.04841,0.6700429426586865,-0.1738973627289244,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42764,33967
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,n-propanol,CCCO,0.05621,0.7803950964999264,-0.107685468095708,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42765,33968
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,n-propanol,CCCO,0.06603,0.921490645963172,-0.0355090689388808,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42766,33969
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,n-propanol,CCCO,0.07831,1.1014885486783086,0.0419799864875376,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42767,33970
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,n-propanol,CCCO,0.09404,1.3387167540136444,0.1266886986091346,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,42768,33971
O=Cc1cc(C=O)cc(C=O)c1,283.15,n-propanol,CCCO,0.000909,0.0122918242807652,-1.91038365687966,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42778,33972
O=Cc1cc(C=O)cc(C=O)c1,288.15,n-propanol,CCCO,0.001038,0.0139618228433574,-1.8550578769040733,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42779,33973
O=Cc1cc(C=O)cc(C=O)c1,293.15,n-propanol,CCCO,0.001307,0.0174981664960491,-1.7570074554488573,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42780,33974
O=Cc1cc(C=O)cc(C=O)c1,298.15,n-propanol,CCCO,0.001539,0.0205082487963352,-1.6880714225452669,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42781,33975
O=Cc1cc(C=O)cc(C=O)c1,303.15,n-propanol,CCCO,0.001935,0.0256689930838856,-1.5905911670390749,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42782,33976
O=Cc1cc(C=O)cc(C=O)c1,308.15,n-propanol,CCCO,0.00243,0.0320833949580547,-1.4937196823598793,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42783,33977
O=Cc1cc(C=O)cc(C=O)c1,313.15,n-propanol,CCCO,0.002959,0.0388873425400798,-1.4101917343946615,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42784,33978
O=Cc1cc(C=O)cc(C=O)c1,318.15,n-propanol,CCCO,0.003468,0.0453597236558237,-1.3433295999510504,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42785,33979
O=Cc1cc(C=O)cc(C=O)c1,323.15,n-propanol,CCCO,0.00405,0.0527187525612917,-1.278034874630985,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,42786,33980
COc1cc2c(cc1OC)C(=O)CC2,283.15,n-propanol,CCCO,0.009247,0.1260935779784181,-0.899307031742211,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42917,34078
COc1cc2c(cc1OC)C(=O)CC2,288.15,n-propanol,CCCO,0.011903,0.1618641200654953,-0.790849409334935,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42918,34079
COc1cc2c(cc1OC)C(=O)CC2,293.15,n-propanol,CCCO,0.015826,0.2150048400545066,-0.6675517634085592,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42919,34080
COc1cc2c(cc1OC)C(=O)CC2,298.15,n-propanol,CCCO,0.020647,0.2805038092316518,-0.5520612366643126,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42920,34081
COc1cc2c(cc1OC)C(=O)CC2,303.15,n-propanol,CCCO,0.02812,0.3830798961544825,-0.4167106389808175,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42921,34082
COc1cc2c(cc1OC)C(=O)CC2,308.15,n-propanol,CCCO,0.035646,0.4868461508401317,-0.312608259313833,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42922,34083
COc1cc2c(cc1OC)C(=O)CC2,313.15,n-propanol,CCCO,0.045741,0.6280810760691699,-0.2019842915864472,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42923,34084
COc1cc2c(cc1OC)C(=O)CC2,318.15,n-propanol,CCCO,0.057911,0.8012198341899806,-0.096248308289292,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42924,34085
COc1cc2c(cc1OC)C(=O)CC2,323.15,n-propanol,CCCO,0.069473,0.9679094101047574,-0.0141652878699844,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,42925,34086
O=C(O)COc1ccc(Cl)cc1,283.15,n-propanol,CCCO,0.02552,0.3538060431348243,-0.4512347534565563,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42980,34126
O=C(O)COc1ccc(Cl)cc1,288.15,n-propanol,CCCO,0.02916,0.4035836798158915,-0.3940664041526894,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42981,34127
O=C(O)COc1ccc(Cl)cc1,293.15,n-propanol,CCCO,0.03482,0.4823579219586821,-0.3166305844877216,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42982,34128
O=C(O)COc1ccc(Cl)cc1,298.15,n-propanol,CCCO,0.04149,0.5759275451501987,-0.2396321497724777,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42983,34129
O=C(O)COc1ccc(Cl)cc1,303.15,n-propanol,CCCO,0.05064,0.7062353586695208,-0.1510505426626949,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42984,34130
O=C(O)COc1ccc(Cl)cc1,308.15,n-propanol,CCCO,0.06177,0.8671329915919105,-0.0619142899688132,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42985,34131
O=C(O)COc1ccc(Cl)cc1,313.15,n-propanol,CCCO,0.07482,1.0596630380258616,0.0251677860280359,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42986,34132
O=C(O)COc1ccc(Cl)cc1,318.15,n-propanol,CCCO,0.08899,1.2732117059593269,0.1049006228881506,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42987,34133
O=C(O)COc1ccc(Cl)cc1,323.15,n-propanol,CCCO,0.1099,1.6006874115447416,0.2043065294859533,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,42988,34134
Nc1cccc(C(=O)O)c1,283.15,n-propanol,CCCO,0.005676,0.0771208790853939,-1.1128280286415355,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43032,34173
Nc1cccc(C(=O)O)c1,288.15,n-propanol,CCCO,0.006745,0.0912462304181534,-1.0397850681581822,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43033,34174
Nc1cccc(C(=O)O)c1,293.15,n-propanol,CCCO,0.008043,0.1084112083374762,-0.9649258149611144,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43034,34175
Nc1cccc(C(=O)O)c1,298.15,n-propanol,CCCO,0.009114,0.1223788577814925,-0.9122936045918124,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43035,34176
Nc1cccc(C(=O)O)c1,303.15,n-propanol,CCCO,0.01072,0.143470379105832,-0.8432377541130217,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43036,34177
Nc1cccc(C(=O)O)c1,308.15,n-propanol,CCCO,0.0126,0.1680717981066226,-0.7745051536289191,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43037,34178
Nc1cccc(C(=O)O)c1,313.15,n-propanol,CCCO,0.01404,0.1865881804820834,-0.7291158703107806,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43038,34179
Nc1cccc(C(=O)O)c1,318.15,n-propanol,CCCO,0.01603,0.212341179344509,-0.6729657748973202,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43039,34180
Nc1cccc(C(=O)O)c1,323.15,n-propanol,CCCO,0.01895,0.2504180966536311,-0.6013342897075035,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,43040,34181
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,n-propanol,CCCO,0.03688,0.5199392870376434,-0.2840473656804274,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43041,34182
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,n-propanol,CCCO,0.04288,0.6052654610969685,-0.218054107985633,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43042,34183
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,n-propanol,CCCO,0.04996,0.7066010468187675,-0.150825723499988,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43043,34184
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,n-propanol,CCCO,0.05855,0.8315313021780975,-0.0801213975480785,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43044,34185
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,n-propanol,CCCO,0.06777,0.9672427305438444,-0.014464525599024,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43045,34186
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,n-propanol,CCCO,0.07907,1.136767916495804,0.0556718078069406,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43046,34187
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,n-propanol,CCCO,0.09081,1.3155169537998,0.1190964494527024,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43047,34188
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,n-propanol,CCCO,0.1039,1.519271490504528,0.1816353882752494,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43048,34189
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,n-propanol,CCCO,0.1162,1.713699583269168,0.2339346911206461,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43049,34190
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,n-propanol,CCCO,0.1309,1.9526191070929015,0.2906175347262986,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,43050,34191
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,278.15,n-propanol,CCCO,0.0319399999999999,0.4479966429450335,-0.3487252403677263,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43122,34251
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,283.15,n-propanol,CCCO,0.03426,0.4792748561173861,-0.3194153545173051,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43123,34252
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,288.15,n-propanol,CCCO,0.03655,0.509743783378877,-0.2926480619906518,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43124,34253
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,293.15,n-propanol,CCCO,0.03895,0.5418891329809389,-0.2660895582212958,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43125,34254
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,298.15,n-propanol,CCCO,0.04158,0.5772310452146581,-0.2386503192922696,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43126,34255
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,303.15,n-propanol,CCCO,0.0441,0.6108193936463872,-0.2140871824540257,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43127,34256
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,308.15,n-propanol,CCCO,0.04661,0.6439111341306253,-0.1911740652795408,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43128,34257
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,313.15,n-propanol,CCCO,0.04924,0.6786150083352409,-0.1683765396730698,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43129,34258
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,318.15,n-propanol,CCCO,0.05235,0.7200311401720315,-0.1426487206348023,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43130,34259
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,323.15,n-propanol,CCCO,0.0556399999999999,0.7638308166038916,-0.1170028240838838,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,43131,34260
Nc1ccccn1,273.15,n-propanol,CCCO,0.2646,4.9100059700646375,0.6910820201809221,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43398,34503
Nc1ccccn1,278.15,n-propanol,CCCO,0.2873,5.473573958066798,0.7382709905784193,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43399,34504
Nc1ccccn1,283.15,n-propanol,CCCO,0.3085,6.027267833203922,0.7801204906048086,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43400,34505
Nc1ccccn1,288.15,n-propanol,CCCO,0.3389,6.888079476206195,0.8380981494616647,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43401,34506
Nc1ccccn1,293.15,n-propanol,CCCO,0.3806,8.21573733022751,0.9146465457478964,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43402,34507
Nc1ccccn1,298.15,n-propanol,CCCO,0.4278,9.947500973858348,0.9977139903357704,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43403,34508
Nc1ccccn1,303.15,n-propanol,CCCO,0.4725,11.859490691670578,1.0740660385605787,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43404,34509
Nc1ccccn1,308.15,n-propanol,CCCO,0.5484,15.994141614338233,1.2039609370015751,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43405,34510
Nc1ccccn1,313.15,n-propanol,CCCO,0.6058,20.136730934546662,1.3039889670952751,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,43406,34511
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,n-propanol,CCCO,0.002123,0.028742893659967,-1.541469511870005,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43407,34512
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,n-propanol,CCCO,0.002347,0.0316102051592297,-1.5001726854564583,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43408,34513
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,n-propanol,CCCO,0.002675,0.0358621269430337,-1.4453639564852152,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43409,34514
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,n-propanol,CCCO,0.0031669999999999,0.0422714086172071,-1.3739532798623164,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43410,34515
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,n-propanol,CCCO,0.003604,0.0478894111071366,-1.3197605034145534,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43411,34516
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,n-propanol,CCCO,0.004125,0.0545552495698109,-1.2631634531506493,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43412,34517
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,n-propanol,CCCO,0.004795,0.0631324117407077,-1.1997476197384664,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43413,34518
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,n-propanol,CCCO,0.005521,0.0723610217747005,-1.140495309308338,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43414,34519
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,n-propanol,CCCO,0.006341,0.082730951797617,-1.0823319792012702,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43415,34520
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,n-propanol,CCCO,0.007425,0.0964757640796776,-1.015581773168344,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,43416,34521
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,n-propanol,CCCO,0.002645,0.0358307017900506,-1.4457446855385605,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43549,34638
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,n-propanol,CCCO,0.003448,0.0465105150582526,-1.332448851077208,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43550,34639
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,n-propanol,CCCO,0.004731,0.063575476126201,-1.1967103786440745,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43551,34640
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,n-propanol,CCCO,0.006291,0.0842402478940742,-1.0744803638207876,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43552,34641
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,n-propanol,CCCO,0.007992,0.1066522723780928,-0.9720298868554056,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43553,34642
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,n-propanol,CCCO,0.010626,0.141448473821351,-0.8494017340644764,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43554,34643
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,n-propanol,CCCO,0.014012,0.186193690334001,-0.7300350403232898,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43555,34644
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,n-propanol,CCCO,0.0186309999999999,0.2474435059080493,-0.6065239396516066,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43556,34645
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,n-propanol,CCCO,0.025249,0.3358509840812758,-0.4738533748315928,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,43557,34646
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,n-propanol,CCCO,0.032,0.4441895721666271,-0.3524316412032366,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43682,34744
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,n-propanol,CCCO,0.0355,0.4921246103003813,-0.3079249161071465,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43683,34745
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,n-propanol,CCCO,0.0437,0.608006671589275,-0.216091655236293,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43684,34746
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,n-propanol,CCCO,0.0563,0.7898800218074544,-0.1024388705121666,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43685,34747
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,n-propanol,CCCO,0.0654,0.9216571482631858,-0.0354306042269967,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43686,34748
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,n-propanol,CCCO,0.0789,1.1223971078475068,0.0501465389473465,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43687,34749
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,n-propanol,CCCO,0.0896,1.2827981380932862,0.108158320903738,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43688,34750
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,n-propanol,CCCO,0.1033,1.4934847413537249,0.1742007898596445,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43689,34751
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,n-propanol,CCCO,0.1209,1.7736712320405088,0.2488731220668053,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,43690,34752
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,284.5,n-propanol,CCCO,0.001,0.013505177077986,-1.869499717030917,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,43848,34901
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,291.9,n-propanol,CCCO,0.001308,0.0175381571195713,-1.7560160435155518,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,43849,34902
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,299.0,n-propanol,CCCO,0.001839,0.0244928805688079,-1.610960135186834,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,43850,34903
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,300.4,n-propanol,CCCO,0.001951,0.0259501871634127,-1.5858595054939728,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,43851,34904
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,314.3,n-propanol,CCCO,0.003616,0.0474893032150486,-1.3234042025401014,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,43852,34905
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,316.9,n-propanol,CCCO,0.004106,0.0538049895973302,-1.2691774482349447,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,43853,34906
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,319.9,n-propanol,CCCO,0.0047539999999999,0.0621416734882405,-1.2066170552824915,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,43854,34907
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,324.8,n-propanol,CCCO,0.005849,0.0761462992772814,-1.118351198598592,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,43855,34908
c1ccc2[nH]cnc2c1,283.15,n-propanol,CCCO,0.07984,1.1722350014097167,0.0690146847065424,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43988,35022
c1ccc2[nH]cnc2c1,288.15,n-propanol,CCCO,0.08963,1.322906640637507,0.1215291965029917,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43989,35023
c1ccc2[nH]cnc2c1,293.15,n-propanol,CCCO,0.09613,1.4220076507074484,0.1529019329978889,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43990,35024
c1ccc2[nH]cnc2c1,298.15,n-propanol,CCCO,0.1067999999999999,1.5909026375831214,0.2016436018626425,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43991,35025
c1ccc2[nH]cnc2c1,303.15,n-propanol,CCCO,0.1125999999999999,1.6799859738104457,0.2253056558198185,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43992,35026
c1ccc2[nH]cnc2c1,308.15,n-propanol,CCCO,0.1215,1.8215954643316283,0.2604519362400475,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43993,35027
c1ccc2[nH]cnc2c1,313.15,n-propanol,CCCO,0.137,2.080108982831024,0.3180860894830599,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43994,35028
c1ccc2[nH]cnc2c1,318.15,n-propanol,CCCO,0.147,2.246212624864695,0.3514508638732619,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43995,35029
c1ccc2[nH]cnc2c1,323.15,n-propanol,CCCO,0.1561999999999999,2.3998779009758837,0.3801891465943863,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,43996,35030
CC[C@H](C)[C@H](N)C(=O)O,283.15,n-propanol,CCCO,0.0001867,0.0025228005382495,-2.5981170850202533,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,43997,35031
CC[C@H](C)[C@H](N)C(=O)O,288.15,n-propanol,CCCO,0.0002262,0.0030400770224512,-2.517115413101179,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,43998,35032
CC[C@H](C)[C@H](N)C(=O)O,293.15,n-propanol,CCCO,0.0002677,0.0035802521169315,-2.446086389798336,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,43999,35033
CC[C@H](C)[C@H](N)C(=O)O,298.15,n-propanol,CCCO,0.0003491,0.004646463726076,-2.3328774489426127,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,44000,35034
CC[C@H](C)[C@H](N)C(=O)O,303.15,n-propanol,CCCO,0.0005154,0.006827394484751,-2.16574500302191,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,44001,35035
CC[C@H](C)[C@H](N)C(=O)O,308.15,n-propanol,CCCO,0.0006902999999999,0.0090981940316627,-2.041044805472443,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,44002,35036
CC[C@H](C)[C@H](N)C(=O)O,313.15,n-propanol,CCCO,0.0008166,0.0107087920040233,-1.9702595166168564,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,44003,35037
CC[C@H](C)[C@H](N)C(=O)O,318.15,n-propanol,CCCO,0.0009002,0.0117439095271007,-1.9301873031392,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,44004,35038
CC[C@H](C)[C@H](N)C(=O)O,323.15,n-propanol,CCCO,0.001011,0.0131201284674524,-1.882061912488364,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,44005,35039
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,278.15,n-propanol,CCCO,0.004756,0.064886507841989,-1.1878455987148064,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,44036,35070
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,n-propanol,CCCO,0.006463,0.0878835552168703,-1.05609238256812,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,44037,35071
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,n-propanol,CCCO,0.008764,0.118800711098736,-0.9251809598149864,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,44038,35072
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,n-propanol,CCCO,0.01154,0.1560974010151698,-0.8066043277778564,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,44039,35073
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,n-propanol,CCCO,0.0155199999999999,0.2097518899785444,-0.6782941172522786,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,44040,35074
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,n-propanol,CCCO,0.02094,0.2831744459275417,-0.5479459405775836,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,44041,35075
Nc1ncccn1,272.65,n-propanol,CCCO,0.0141699999999999,0.1962458118360286,-0.7071996029440389,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44080,35114
Nc1ncccn1,278.25,n-propanol,CCCO,0.01874,0.259288962196426,-0.5862159705396144,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44081,35115
Nc1ncccn1,283.55,n-propanol,CCCO,0.02425,0.3356258822568019,-0.4741445553287874,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44082,35116
Nc1ncccn1,288.15,n-propanol,CCCO,0.02997,0.4151407015293062,-0.3818046851157454,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44083,35117
Nc1ncccn1,293.15,n-propanol,CCCO,0.03773,0.5242504618035055,-0.2804611782996699,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44084,35118
Nc1ncccn1,297.85,n-propanol,CCCO,0.0462399999999999,0.6452812759283784,-0.1902509365959002,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44085,35119
Nc1ncccn1,302.65,n-propanol,CCCO,0.05669,0.7959447873302739,-0.0991170571234362,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44086,35120
Nc1ncccn1,307.25,n-propanol,CCCO,0.06872,0.9726880623522014,-0.0120264141197679,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44087,35121
Nc1ncccn1,312.55,n-propanol,CCCO,0.0849299999999999,1.2167227072627218,0.0851916132117138,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44088,35122
Nc1ncccn1,317.35,n-propanol,CCCO,0.1016,1.4751513546516684,0.1688365824279079,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44089,35123
Nc1ncccn1,323.35,n-propanol,CCCO,0.1273,1.890799336890231,0.2766454413223486,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,44090,35124
O=C(O)c1ccccc1,279.06,n-propanol,CCCO,0.1186,1.8253955318415052,0.2613569831400247,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44150,35184
O=C(O)c1ccccc1,284.15,n-propanol,CCCO,0.1327,2.065003718359701,0.3149208380077448,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44151,35185
O=C(O)c1ccccc1,289.26,n-propanol,CCCO,0.1478,2.3286584981532688,0.3671058031580393,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44152,35186
O=C(O)c1ccccc1,294.47,n-propanol,CCCO,0.1641,2.621952421170449,0.4186248065719871,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44153,35187
O=C(O)c1ccccc1,299.65,n-propanol,CCCO,0.1816,2.9479459644825137,0.4695195186910347,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44154,35188
O=C(O)c1ccccc1,304.75,n-propanol,CCCO,0.2003,3.3101331056915564,0.5198454577953805,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44155,35189
O=C(O)c1ccccc1,310.06,n-propanol,CCCO,0.2205,3.717918270152008,0.5702998385794723,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44156,35190
O=C(O)c1ccccc1,315.41,n-propanol,CCCO,0.2423,4.179727605582554,0.621147979562805,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44157,35191
O=C(O)c1ccccc1,320.77,n-propanol,CCCO,0.2657,4.703014353630559,0.6723763042177007,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44158,35192
O=C(O)c1ccccc1,326.16,n-propanol,CCCO,0.291,5.304494547338146,0.72464400732122,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,44159,35193
CCOC(=O)c1ccc(N)cc1,283.15,n-propanol,CCCO,0.0441,0.6232806360624398,-0.2053163654581755,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44193,35227
CCOC(=O)c1ccc(N)cc1,287.15,n-propanol,CCCO,0.0521,0.7395662201932108,-0.1310229335306028,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44194,35228
CCOC(=O)c1ccc(N)cc1,291.15,n-propanol,CCCO,0.0605,0.8629739584114725,-0.0640023096021021,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44195,35229
CCOC(=O)c1ccc(N)cc1,295.15,n-propanol,CCCO,0.071,1.0200272746013015,0.0086117845565008,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44196,35230
CCOC(=O)c1ccc(N)cc1,299.15,n-propanol,CCCO,0.085,1.2347805735581645,0.0915897882356662,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44197,35231
CCOC(=O)c1ccc(N)cc1,303.15,n-propanol,CCCO,0.101,1.4874705353402176,0.172448371734441,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44198,35232
CCOC(=O)c1ccc(N)cc1,307.15,n-propanol,CCCO,0.1215,1.8232663413919523,0.2608501147042788,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44199,35233
CCOC(=O)c1ccc(N)cc1,311.15,n-propanol,CCCO,0.1482,2.284161927904651,0.3587268884979315,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44200,35234
CCOC(=O)c1ccc(N)cc1,315.15,n-propanol,CCCO,0.1794,2.8582517575442217,0.4561004792124188,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44201,35235
CCOC(=O)c1ccc(N)cc1,318.15,n-propanol,CCCO,0.2108,3.4814975208444987,0.5417660902529641,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44202,35236
CCOC(=O)c1ccc(N)cc1,321.15,n-propanol,CCCO,0.2451,4.218316051996875,0.6251391155874663,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44203,35237
CCOC(=O)c1ccc(N)cc1,324.15,n-propanol,CCCO,0.2843,5.14472866611334,0.7113624749357511,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44204,35238
CCOC(=O)c1ccc(N)cc1,327.15,n-propanol,CCCO,0.3259,6.241712231319087,0.7953037420237863,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,44205,35239
On1nnc2ccccc21,278.15,n-propanol,CCCO,0.02972,0.4159047198530448,-0.3810061510596836,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44349,35343
On1nnc2ccccc21,280.65,n-propanol,CCCO,0.03185,0.4455720860275711,-0.3510820244409704,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44350,35344
On1nnc2ccccc21,283.15,n-propanol,CCCO,0.03397,0.4750752876017022,-0.3232375600614307,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44351,35345
On1nnc2ccccc21,285.65,n-propanol,CCCO,0.03622,0.5064441976222396,-0.2954684002540136,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44352,35346
On1nnc2ccccc21,288.15,n-propanol,CCCO,0.03871,0.5410812499263975,-0.2667375154013486,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44353,35347
On1nnc2ccccc21,290.65,n-propanol,CCCO,0.04124,0.5767247474424596,-0.2390314124748231,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44354,35348
On1nnc2ccccc21,293.15,n-propanol,CCCO,0.04402,0.6156731222693467,-0.2106498054874515,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44355,35349
On1nnc2ccccc21,295.65,n-propanol,CCCO,0.04721,0.6609737436885008,-0.1798157919480666,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44356,35350
On1nnc2ccccc21,298.15,n-propanol,CCCO,0.05018,0.7029272997371616,-0.1530895895686013,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44357,35351
On1nnc2ccccc21,300.65,n-propanol,CCCO,0.05352,0.7504612857613547,-0.1246717069035693,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44358,35352
On1nnc2ccccc21,303.15,n-propanol,CCCO,0.05731,0.8049116217339776,-0.0942518019927954,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44359,35353
On1nnc2ccccc21,305.65,n-propanol,CCCO,0.06119,0.8605798287536218,-0.065208837620952,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44360,35354
On1nnc2ccccc21,308.15,n-propanol,CCCO,0.06553,0.923617660856388,-0.0345077713599459,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44361,35355
On1nnc2ccccc21,310.65,n-propanol,CCCO,0.06976,0.9850382632886228,-0.0065468992360385,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44362,35356
On1nnc2ccccc21,313.15,n-propanol,CCCO,0.0749,1.0608877991372776,0.0256694547851919,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,44363,35357
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,288.15,n-propanol,CCCO,0.000654,0.0087933752683839,-2.055844392381453,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44400,35385
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,293.15,n-propanol,CCCO,0.000829,0.0110933744558797,-1.954936327191552,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44401,35386
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,298.15,n-propanol,CCCO,0.00108,0.014385140584419,-1.8420858894400376,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44402,35387
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,303.15,n-propanol,CCCO,0.001621,0.0214968223318718,-1.6676257329089366,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44403,35388
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,308.15,n-propanol,CCCO,0.002067,0.0272807632393729,-1.5641434835019516,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44404,35389
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,313.15,n-propanol,CCCO,0.002771,0.0364097707345563,-1.438782055727703,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44405,35390
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,318.15,n-propanol,CCCO,0.003874,0.0506906547498555,-1.2950720991413085,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44406,35391
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,323.15,n-propanol,CCCO,0.005268,0.0686573940207107,-1.163312684800507,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44407,35392
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,328.15,n-propanol,CCCO,0.007202,0.0935572234857046,-1.0289226753059153,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,44408,35393
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,n-propanol,CCCO,0.00096,0.0128480529807017,-1.8911626811890736,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44409,35394
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,n-propanol,CCCO,0.00135,0.0179862872785608,-1.745058474277536,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44410,35395
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,n-propanol,CCCO,0.00187,0.0248051117081665,-1.6054588128071516,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44411,35396
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,n-propanol,CCCO,0.0026,0.0343337632583802,-1.4642785917744958,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44412,35397
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,n-propanol,CCCO,0.00356,0.0468139366346536,-1.329624837043423,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44413,35398
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,n-propanol,CCCO,0.00495,0.0648399774571027,-1.1881571448145405,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44414,35399
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,n-propanol,CCCO,0.00658,0.0858698358200151,-1.066159367455647,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44415,35400
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,328.15,n-propanol,CCCO,0.00899,0.1169948530171304,-0.9318332438557796,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44416,35401
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,333.15,n-propanol,CCCO,0.01181,0.1532473175400629,-0.8146071186871623,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,44417,35402
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,n-propanol,CCCO,1.167e-05,0.0001576643232383,-3.802266569027575,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44730,35657
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,n-propanol,CCCO,1.373e-05,0.0001844888985144,-3.734029762073822,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44731,35658
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,n-propanol,CCCO,1.624e-05,0.0002171411035813,-3.663257959277524,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44732,35659
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,n-propanol,CCCO,1.966e-05,0.0002615851678353,-3.582386884620932,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44733,35660
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,n-propanol,CCCO,2.316e-05,0.0003066445872454,-3.513364696882897,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44734,35661
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,n-propanol,CCCO,2.699e-05,0.0003554937997164,-3.4491679695402007,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44735,35662
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,n-propanol,CCCO,3.19e-05,0.0004180044019655,-3.378819144686008,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44736,35663
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,n-propanol,CCCO,3.709e-05,0.0004834543830003,-3.3156444980977176,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44737,35664
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,n-propanol,CCCO,4.321e-05,0.0005602097597787,-3.2516493293197914,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,44738,35665
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,n-propanol,CCCO,0.000715,0.0096666096170018,-2.014725819899439,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44768,35695
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,n-propanol,CCCO,0.000804,0.0108118272938087,-1.9661009002601144,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44769,35696
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,n-propanol,CCCO,0.0009115,0.0121983664481314,-1.9136983242484509,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44770,35697
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,n-propanol,CCCO,0.001041,0.013865135849497,-1.85807587088252,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44771,35698
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,n-propanol,CCCO,0.001188,0.0157477814474266,-1.802780621112901,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44772,35699
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,n-propanol,CCCO,0.00137,0.0180689694108831,-1.7430666173300746,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44773,35700
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,n-propanol,CCCO,0.001564,0.0205254569797856,-1.6877071649471374,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44774,35701
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,n-propanol,CCCO,0.001813,0.0236738261980152,-1.6257315450960743,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44775,35702
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,n-propanol,CCCO,0.002095,0.0272171387155131,-1.5651575332612535,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,44776,35703
Cc1cccc(C(=O)O)c1N,278.15,n-propanol,CCCO,0.01512,0.2084541742709206,-0.6809894037534405,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44843,35762
Cc1cccc(C(=O)O)c1N,283.15,n-propanol,CCCO,0.01784,0.2453974886260136,-0.6101298861136811,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44844,35763
Cc1cccc(C(=O)O)c1N,288.15,n-propanol,CCCO,0.02122,0.2913090861292821,-0.5356459692196778,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44845,35764
Cc1cccc(C(=O)O)c1N,293.15,n-propanol,CCCO,0.02512,0.3445223787243764,-0.4627825628975727,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44846,35765
Cc1cccc(C(=O)O)c1N,298.15,n-propanol,CCCO,0.02933,0.4020328302003331,-0.3957384807646047,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44847,35766
Cc1cccc(C(=O)O)c1N,303.15,n-propanol,CCCO,0.03441,0.4718224516281498,-0.3262213970955687,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44848,35767
Cc1cccc(C(=O)O)c1N,308.15,n-propanol,CCCO,0.03997,0.5483612627859062,-0.2609332321329392,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44849,35768
Cc1cccc(C(=O)O)c1N,313.15,n-propanol,CCCO,0.04603,0.6322408830435108,-0.1991174244943407,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44850,35769
Cc1cccc(C(=O)O)c1N,318.15,n-propanol,CCCO,0.05323,0.7328153172442603,-0.1350054616585221,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,44851,35770
O=C(O)c1cccnc1Cl,273.15,n-propanol,CCCO,0.004459,0.0611215174249169,-1.2138058723465084,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45164,36057
O=C(O)c1cccnc1Cl,278.15,n-propanol,CCCO,0.005456,0.074489058206524,-1.1279075166412702,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45165,36058
O=C(O)c1cccnc1Cl,283.15,n-propanol,CCCO,0.006672,0.090744615904997,-1.04217913325732,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45166,36059
O=C(O)c1cccnc1Cl,288.15,n-propanol,CCCO,0.007925,0.1073367652369737,-0.9692514970022243,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45167,36060
O=C(O)c1cccnc1Cl,293.15,n-propanol,CCCO,0.009327,0.1258811241958539,-0.9000393872246909,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45168,36061
O=C(O)c1cccnc1Cl,298.15,n-propanol,CCCO,0.01097,0.147576846543142,-0.8309817739988223,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45169,36062
O=C(O)c1cccnc1Cl,303.15,n-propanol,CCCO,0.01254,0.1681375496381708,-0.77433528608726,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45170,36063
O=C(O)c1cccnc1Cl,308.15,n-propanol,CCCO,0.01445,0.1931108204313782,-0.7141933910472128,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45171,36064
O=C(O)c1cccnc1Cl,313.15,n-propanol,CCCO,0.01619,0.2156313660116822,-0.6662880658646961,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,45172,36065
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.2,n-propanol,CCCO,0.00021,0.0028518773085819,-2.5448691623236708,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45201,36089
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.2,n-propanol,CCCO,0.00031,0.0041892082575284,-2.377868049080833,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45202,36090
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.2,n-propanol,CCCO,0.00042,0.0056476992904709,-2.248128435179665,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45203,36091
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.2,n-propanol,CCCO,0.000609,0.0081491959429983,-2.088885239695058,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45204,36092
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.2,n-propanol,CCCO,0.00088,0.0117187076118944,-1.931120281489564,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45205,36093
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.2,n-propanol,CCCO,0.00124,0.0164340896869552,-1.784254347249005,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45206,36094
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.2,n-propanol,CCCO,0.00167,0.0220285728322804,-1.6570136386251193,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45207,36095
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.2,n-propanol,CCCO,0.002355,0.0309247482224924,-1.509693827544511,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45208,36096
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.2,n-propanol,CCCO,0.003111,0.0406705486984968,-1.3907199683595646,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45209,36097
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.2,n-propanol,CCCO,0.004205,0.054745263092975,-1.2616534527724317,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,45210,36098
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,n-propanol,CCCO,5.6e-05,0.0007642371656168,-3.1167718459595304,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,45221,36109
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,n-propanol,CCCO,7.3e-05,0.0009912807856126,-3.003803311841706,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,45222,36110
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,n-propanol,CCCO,9.2e-05,0.0012430405348111,-2.905514709043185,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,45223,36111
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,n-propanol,CCCO,0.000304,0.0039845744629263,-2.3996180527549376,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,45229,36112
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,263.15,n-propanol,CCCO,0.1161,1.8103389187764536,0.2577598880048657,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,45525,36368
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,268.15,n-propanol,CCCO,0.1288,2.027573746786455,0.3069766593024052,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,45526,36369
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,273.15,n-propanol,CCCO,0.138,2.1846789615161524,0.3393876264388074,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,45527,36370
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,278.15,n-propanol,CCCO,0.1452,2.306450966518601,0.3629442262554686,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,45528,36371
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,283.15,n-propanol,CCCO,0.1581,2.53704906965674,0.4043288670936512,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,45529,36372
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,288.15,n-propanol,CCCO,0.1642,2.639760486276915,0.4215645237610659,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,45530,36373
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,293.15,n-propanol,CCCO,0.1724,2.785260000947092,0.4448657423126597,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,45531,36374
N=c1nc(N2CCCCC2)cc(N)n1O,278.15,n-propanol,CCCO,0.00431,0.0587753532700888,-1.2308047518620768,Minoxidil,,135743713.0,No,10.1021/je1012839,45557,36390
N=c1nc(N2CCCCC2)cc(N)n1O,283.15,n-propanol,CCCO,0.00482,0.0654339149908512,-1.18419709455632,Minoxidil,,135743713.0,No,10.1021/je1012839,45558,36391
N=c1nc(N2CCCCC2)cc(N)n1O,288.15,n-propanol,CCCO,0.00537,0.0725448303154714,-1.1393935307859897,Minoxidil,,135743713.0,No,10.1021/je1012839,45559,36392
N=c1nc(N2CCCCC2)cc(N)n1O,293.15,n-propanol,CCCO,0.006,0.0807074877379291,-1.093086171196007,Minoxidil,,135743713.0,No,10.1021/je1012839,45560,36393
N=c1nc(N2CCCCC2)cc(N)n1O,298.15,n-propanol,CCCO,0.00696,0.093253160742109,-1.0303364392019208,Minoxidil,,135743713.0,No,10.1021/je1012839,45561,36394
N=c1nc(N2CCCCC2)cc(N)n1O,303.15,n-propanol,CCCO,0.00786,0.1048905291491013,-0.9792637236650872,Minoxidil,,135743713.0,No,10.1021/je1012839,45562,36395
N=c1nc(N2CCCCC2)cc(N)n1O,308.15,n-propanol,CCCO,0.00858,0.1139848248612069,-0.943152963731295,Minoxidil,,135743713.0,No,10.1021/je1012839,45563,36396
N=c1nc(N2CCCCC2)cc(N)n1O,313.15,n-propanol,CCCO,0.0097,0.1283456853093753,-0.8916187267418663,Minoxidil,,135743713.0,No,10.1021/je1012839,45564,36397
N=c1nc(N2CCCCC2)cc(N)n1O,318.15,n-propanol,CCCO,0.0109,0.1436378369272999,-0.842731143629583,Minoxidil,,135743713.0,No,10.1021/je1012839,45565,36398
N=c1nc(N2CCCCC2)cc(N)n1O,323.15,n-propanol,CCCO,0.0122,0.1601173696089092,-0.7955615530518141,Minoxidil,,135743713.0,No,10.1021/je1012839,45566,36399
N=c1nc(N2CCCCC2)cc(N)n1O,328.15,n-propanol,CCCO,0.0135,0.1764906815304539,-0.7532782198327522,Minoxidil,,135743713.0,No,10.1021/je1012839,45567,36400
N=c1nc(N2CCCCC2)cc(N)n1O,333.15,n-propanol,CCCO,0.015,0.1952713222296102,-0.7093615330149465,Minoxidil,,135743713.0,No,10.1021/je1012839,45568,36401
CO/N=C(\C(=O)O)c1csc(N)n1,282.85,n-propanol,CCCO,2.141e-05,0.0002893442522761,-3.538585140324918,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,45569,36402
CO/N=C(\C(=O)O)c1csc(N)n1,288.05,n-propanol,CCCO,2.49e-05,0.0003347464874224,-3.475283971451288,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,45570,36403
CO/N=C(\C(=O)O)c1csc(N)n1,293.09,n-propanol,CCCO,3.099e-05,0.0004144924366898,-3.382483389682712,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,45571,36404
CO/N=C(\C(=O)O)c1csc(N)n1,298.3,n-propanol,CCCO,4.245e-05,0.0005647631474535,-3.248133650093202,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,45572,36405
CO/N=C(\C(=O)O)c1csc(N)n1,303.08,n-propanol,CCCO,5.937e-05,0.0007860163618456,-3.104568413521262,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,45573,36406
O=C(O)c1ccccc1O,298.2,n-propanol,CCCO,0.132,2.0233401755523,0.3060689049880087,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,45640,36443
O=C(O)c1ccccc1O,308.2,n-propanol,CCCO,0.15,2.3238941650916427,0.3662163455068848,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,45641,36444
O=C(O)c1ccccc1O,318.2,n-propanol,CCCO,0.163,2.537984531438265,0.4044889708195699,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,45642,36445
O=C(O)c1ccccc1O,328.2,n-propanol,CCCO,0.179,2.811719753677396,0.4489720320317421,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,45643,36446
O=C(O)c1ccccc1O,338.2,n-propanol,CCCO,0.195,3.090919794269915,0.4900877357789551,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,45644,36447
O=C(O)c1cc2ccccc2[nH]1,278.25,n-propanol,CCCO,0.04374,0.621013909296715,-0.2068986725075411,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45692,36495
O=C(O)c1cc2ccccc2[nH]1,285.45,n-propanol,CCCO,0.05213,0.741289464375755,-0.1300121722726842,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45693,36496
O=C(O)c1cc2ccccc2[nH]1,291.35,n-propanol,CCCO,0.05879,0.8368886948649077,-0.0773322987813662,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45694,36497
O=C(O)c1cc2ccccc2[nH]1,298.15,n-propanol,CCCO,0.06802,0.9710712548161364,-0.0127489014637001,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45695,36498
O=C(O)c1cc2ccccc2[nH]1,305.75,n-propanol,CCCO,0.08006,1.1489461579913325,0.0602996772216662,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45696,36499
O=C(O)c1cc2ccccc2[nH]1,311.25,n-propanol,CCCO,0.08802,1.2669728045628212,0.1027672928983917,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45697,36500
O=C(O)c1cc2ccccc2[nH]1,317.75,n-propanol,CCCO,0.09929,1.4373139373224748,0.1575516368579138,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45698,36501
O=C(O)c1cc2ccccc2[nH]1,322.15,n-propanol,CCCO,0.1048,1.5193950905799412,0.1816707187923114,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45699,36502
O=C(O)c1cc2ccccc2[nH]1,328.05,n-propanol,CCCO,0.11483,1.6732454863234678,0.2235596621426198,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45700,36503
O=C(O)c1cc2ccccc2[nH]1,333.55,n-propanol,CCCO,0.12751,1.874062219549504,0.2727840055263846,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45701,36504
O=C(O)c1cc2ccccc2[nH]1,339.15,n-propanol,CCCO,0.13794,2.039674767313629,0.3095609232976871,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45702,36505
O=C(O)c1cc2ccccc2[nH]1,344.85,n-propanol,CCCO,0.15092,2.2519154955531167,0.3525520893304809,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45703,36506
O=C(O)c1cc2ccccc2[nH]1,349.75,n-propanol,CCCO,0.1616,2.429121244085628,0.3854491921716337,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45704,36507
O=C(O)c1cc2ccccc2[nH]1,353.15,n-propanol,CCCO,0.17621,2.685800037403312,0.4290736755385627,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45705,36508
O=C(O)c1cc2ccccc2[nH]1,358.15,n-propanol,CCCO,0.17963,2.7344238396457725,0.4368658317215552,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,45706,36509
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,298.15,n-propanol,CCCO,0.0115,0.15478976121205,-0.8102577697265743,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,45716,36519
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,303.15,n-propanol,CCCO,0.0127,0.170310441048242,-0.768758726373052,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,45717,36520
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,308.15,n-propanol,CCCO,0.0148,0.197858510967646,-0.7036452636350777,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,45718,36521
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,313.15,n-propanol,CCCO,0.0175,0.2333897655185121,-0.6319181923193071,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,45719,36522
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,318.15,n-propanol,CCCO,0.021,0.27958840931119,-0.5534808367766096,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,45720,36523
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,323.15,n-propanol,CCCO,0.0278,0.370712147541921,-0.43096318272148,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,45721,36524
c1cc2c3c(cccc3c1)CC2,283.0,n-propanol,CCCO,0.00879,0.1198247152334637,-0.9214535944470218,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45925,36687
c1cc2c3c(cccc3c1)CC2,288.1,n-propanol,CCCO,0.01198,0.1629952464785482,-0.7878250609840107,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45926,36688
c1cc2c3c(cccc3c1)CC2,293.2,n-propanol,CCCO,0.01443,0.1957995806964356,-0.708188242570773,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45927,36689
c1cc2c3c(cccc3c1)CC2,298.0,n-propanol,CCCO,0.01752,0.2373089011880076,-0.624685971583194,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45928,36690
c1cc2c3c(cccc3c1)CC2,303.3,n-propanol,CCCO,0.02075,0.280456119273989,-0.5521350796768081,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45929,36691
c1cc2c3c(cccc3c1)CC2,308.0,n-propanol,CCCO,0.02457,0.3317744412257795,-0.4791570735924045,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45930,36692
c1cc2c3c(cccc3c1)CC2,313.1,n-propanol,CCCO,0.02951,0.3983956659231271,-0.3996853948364623,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45931,36693
c1cc2c3c(cccc3c1)CC2,318.0,n-propanol,CCCO,0.0364,0.4924047372464751,-0.3076777775317306,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45932,36694
c1cc2c3c(cccc3c1)CC2,323.0,n-propanol,CCCO,0.04643,0.6313757182321161,-0.1997121244402872,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,45933,36695
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,278.55,acetone,CC(C)=O,4.42e-05,0.0006143956039256,-3.2115519003945945,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,46060,36807
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,287.45,acetone,CC(C)=O,5.71e-05,0.0007836532042656,-3.1058760862880743,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,46061,36808
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,294.55,acetone,CC(C)=O,7.76e-05,0.001054106949045,-2.9771153236360126,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,46062,36809
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,303.85,acetone,CC(C)=O,9.45e-05,0.0012662851693567,-2.897468479522696,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,46063,36810
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,308.75,acetone,CC(C)=O,0.000112,0.0014899364194133,-2.826832263995163,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,46064,36811
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,316.25,acetone,CC(C)=O,0.0001409999999999,0.001854827204316,-2.7316965430341127,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,46065,36812
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,325.75,acetone,CC(C)=O,0.000193,0.0025026826114211,-2.6015942238430063,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,46066,36813
C=C(CC(=O)O)C(=O)O,283.15,acetone,CC(C)=O,0.0413,0.5948638110477825,-0.2255824508772054,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46160,36892
C=C(CC(=O)O)C(=O)O,288.15,acetone,CC(C)=O,0.0446,0.6400853766700056,-0.1937620945415448,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46161,36893
C=C(CC(=O)O)C(=O)O,293.15,acetone,CC(C)=O,0.0477,0.6813967358713093,-0.1665999511856259,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46162,36894
C=C(CC(=O)O)C(=O)O,298.15,acetone,CC(C)=O,0.0514,0.7322080851061359,-0.1353654799101088,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46163,36895
C=C(CC(=O)O)C(=O)O,303.15,acetone,CC(C)=O,0.0552,0.7836228290821294,-0.1058929203036726,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46164,36896
C=C(CC(=O)O)C(=O)O,308.15,acetone,CC(C)=O,0.0595,0.8424663665801115,-0.0744474282610532,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46165,36897
C=C(CC(=O)O)C(=O)O,313.15,acetone,CC(C)=O,0.065,0.9186450156010892,-0.0368522770237475,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46166,36898
C=C(CC(=O)O)C(=O)O,318.15,acetone,CC(C)=O,0.0698,0.9836866927222616,-0.007143203691161,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46167,36899
C=C(CC(=O)O)C(=O)O,323.15,acetone,CC(C)=O,0.0755,1.062983449207393,0.0265265025535334,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46168,36900
C=C(CC(=O)O)C(=O)O,328.15,acetone,CC(C)=O,0.0821,1.155359042171742,0.0627169676072545,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,46169,36901
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,290.15,acetone,CC(C)=O,0.00309621,0.0424565115696774,-1.3720556924186769,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,46179,36910
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,297.15,acetone,CC(C)=O,0.0039476,0.0536278435077018,-1.2706096666120856,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,46180,36911
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,304.15,acetone,CC(C)=O,0.00493747,0.0664538431743281,-1.1774798977740744,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,46181,36912
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,311.15,acetone,CC(C)=O,0.00625728,0.0834560264126905,-1.0785422971719278,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,46182,36913
CP(=O)(O)O,288.11,acetone,CC(C)=O,0.1041,1.5930898360220331,0.2022402668171815,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,46324,36987
CP(=O)(O)O,293.1,acetone,CC(C)=O,0.1623,2.637161114359675,0.4211366633315143,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,46325,36988
CP(=O)(O)O,298.14,acetone,CC(C)=O,0.2409,4.287926333732925,0.632247315600733,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,46326,36989
CP(=O)(O)O,301.15,acetone,CC(C)=O,0.2959,5.653266138522742,0.7522994312006407,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,46327,36990
CP(=O)(O)O,303.17,acetone,CC(C)=O,0.3359,6.783777292412863,0.8314715818394892,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,46328,36991
CP(=O)(O)O,306.16,acetone,CC(C)=O,0.4195,9.649452832459923,0.9845026875841444,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,46329,36992
CP(=O)(O)O,308.15,acetone,CC(C)=O,0.4638,11.518564022613988,1.0613983405519027,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,46330,36993
O=C(O)C(=O)O,288.15,acetone,CC(C)=O,0.0112,0.1553094381591734,-0.8088021513809106,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,46458,37079
O=C(O)C(=O)O,293.15,acetone,CC(C)=O,0.01164,0.1602113476904222,-0.7953067262992454,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,46459,37080
O=C(O)C(=O)O,298.15,acetone,CC(C)=O,0.01224,0.167449750232097,-0.7761154959169057,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,46460,37081
O=C(O)C(=O)O,303.15,acetone,CC(C)=O,0.0134,0.1821677833601614,-0.7395284261887279,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,46461,37082
O=C(O)C(=O)O,308.15,acetone,CC(C)=O,0.01467,0.1982635206831322,-0.7027571860640749,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,46462,37083
O=C(O)C(=O)O,315.15,acetone,CC(C)=O,0.01629,0.2181704739296014,-0.661204024953485,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,46463,37084
O=C(O)C(=O)O,318.15,acetone,CC(C)=O,0.01821,0.2431470754968639,-0.6141309496335888,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,46464,37085
O=C(O)C(=O)O,323.15,acetone,CC(C)=O,0.0216,0.2873583184048598,-0.5415762264577612,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,46465,37086
C/C=C/C=C/C(=O)O,285.15,acetone,CC(C)=O,0.04758,0.6878573067442237,-0.162501645079825,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46530,37147
C/C=C/C=C/C(=O)O,289.15,acetone,CC(C)=O,0.05281,0.7632645252557656,-0.1173249221378461,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46531,37148
C/C=C/C=C/C(=O)O,293.15,acetone,CC(C)=O,0.06129,0.8882058537164287,-0.0514863689372063,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46532,37149
C/C=C/C=C/C(=O)O,298.15,acetone,CC(C)=O,0.07008,1.018363971947467,0.0079030262885837,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46533,37150
C/C=C/C=C/C(=O)O,303.15,acetone,CC(C)=O,0.08711,1.2798452194016046,0.1071574505663541,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46534,37151
C/C=C/C=C/C(=O)O,308.15,acetone,CC(C)=O,0.09678,1.4268768044943334,0.1543864780635254,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46535,37152
C/C=C/C=C/C(=O)O,312.65,acetone,CC(C)=O,0.1154,1.725163417220392,0.2368302401835316,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46536,37153
C/C=C/C=C/C(=O)O,318.15,acetone,CC(C)=O,0.13951,2.125383085233293,0.3274372199431999,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46537,37154
C/C=C/C=C/C(=O)O,323.15,acetone,CC(C)=O,0.15636,2.412431358831909,0.3824549651641701,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,46538,37155
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,acetone,CC(C)=O,0.0001477,0.0020396878965574,-2.6904362811881097,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,46539,37156
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,acetone,CC(C)=O,0.000241,0.0032806898266034,-2.484034828121195,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,46540,37157
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,acetone,CC(C)=O,0.000326,0.0043735592877338,-2.3591649818261287,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,46541,37158
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,acetone,CC(C)=O,0.000458,0.0060544940302364,-2.217922144685723,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,46542,37159
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,acetone,CC(C)=O,0.000553,0.0072014306247912,-2.1425812187445734,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,46543,37160
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,273.15,acetone,CC(C)=O,0.01463,0.2079605717603757,-0.682018997200976,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46644,37251
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,278.15,acetone,CC(C)=O,0.01691,0.2391210700073224,-0.6213821546046238,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46645,37252
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,283.15,acetone,CC(C)=O,0.01943,0.2736178482962415,-0.5628555766750638,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46646,37253
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,288.15,acetone,CC(C)=O,0.02213,0.3103048581499774,-0.5082114250242414,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46647,37254
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,293.15,acetone,CC(C)=O,0.02501,0.348954645632164,-0.4572310155384304,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46648,37255
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,298.15,acetone,CC(C)=O,0.02824,0.3926993616535366,-0.4059398046897852,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46649,37256
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,303.15,acetone,CC(C)=O,0.03125,0.4326594488761079,-0.3638538072616857,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46650,37257
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,308.15,acetone,CC(C)=O,0.0346,0.4772689819832313,-0.3212367897931017,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46651,37258
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,313.15,acetone,CC(C)=O,0.03851,0.5292668875310688,-0.2763252758790787,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46652,37259
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,318.15,acetone,CC(C)=O,0.04272,0.585018994934684,-0.2328300326162957,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,46653,37260
Cc1ccc(S(C)(=O)=O)cc1,278.15,acetone,CC(C)=O,0.0999,1.5429158582930635,0.1883422427997622,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46789,37396
Cc1ccc(S(C)(=O)=O)cc1,283.15,acetone,CC(C)=O,0.1185,1.8562918526972605,0.2686462585484607,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46790,37397
Cc1ccc(S(C)(=O)=O)cc1,288.15,acetone,CC(C)=O,0.1442,2.310368538580047,0.3636812619291446,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46791,37398
Cc1ccc(S(C)(=O)=O)cc1,293.15,acetone,CC(C)=O,0.1724,2.833819820863408,0.4523722335993796,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46792,37399
Cc1ccc(S(C)(=O)=O)cc1,298.15,acetone,CC(C)=O,0.1989999999999999,3.357183513720796,0.525975081735937,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46793,37400
Cc1ccc(S(C)(=O)=O)cc1,303.15,acetone,CC(C)=O,0.2342,4.101846605811334,0.6129794152972624,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46794,37401
Cc1ccc(S(C)(=O)=O)cc1,308.15,acetone,CC(C)=O,0.2739999999999999,5.025836406893882,0.7012083480170891,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46795,37402
Cc1ccc(S(C)(=O)=O)cc1,313.15,acetone,CC(C)=O,0.3215999999999999,6.264352358744216,0.7968761780336706,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46796,37403
Cc1ccc(S(C)(=O)=O)cc1,318.15,acetone,CC(C)=O,0.3791,8.004050746450432,0.9033098334416269,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,46797,37404
COc1cc(Cl)nc(N)n1,273.15,acetone,CC(C)=O,0.007603,0.1073088548455196,-0.9693644397127248,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46895,37502
COc1cc(Cl)nc(N)n1,278.15,acetone,CC(C)=O,0.009471,0.1329217828875461,-0.876403842137306,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46896,37503
COc1cc(Cl)nc(N)n1,283.15,acetone,CC(C)=O,0.01169,0.1633321001384181,-0.786928453701977,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46897,37504
COc1cc(Cl)nc(N)n1,288.15,acetone,CC(C)=O,0.01433,0.1993438930982913,-0.7003970644126134,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46898,37505
COc1cc(Cl)nc(N)n1,293.15,acetone,CC(C)=O,0.01743,0.2413177909979202,-0.6174106588313695,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46899,37506
COc1cc(Cl)nc(N)n1,298.15,acetone,CC(C)=O,0.02106,0.2907078866042829,-0.5365431861096522,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46900,37507
COc1cc(Cl)nc(N)n1,303.15,acetone,CC(C)=O,0.02549,0.350825717445087,-0.4549085779767281,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46901,37508
COc1cc(Cl)nc(N)n1,308.15,acetone,CC(C)=O,0.03016,0.4141194713552478,-0.3828743490597227,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46902,37509
COc1cc(Cl)nc(N)n1,313.15,acetone,CC(C)=O,0.03576,0.490070255149241,-0.3097416562234895,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46903,37510
COc1cc(Cl)nc(N)n1,318.15,acetone,CC(C)=O,0.04216,0.5770126595100684,-0.2388146584299635,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46904,37511
COc1cc(Cl)nc(N)n1,323.15,acetone,CC(C)=O,0.04918,0.6732504967354371,-0.1718233174866268,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,46905,37512
O=Cc1cccc([N+](=O)[O-])c1,273.15,acetone,CC(C)=O,0.1637,2.741716812311141,0.4380225951646694,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46925,37532
O=Cc1cccc([N+](=O)[O-])c1,275.65,acetone,CC(C)=O,0.1841,3.1493045548622294,0.4982146613035659,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46926,37533
O=Cc1cccc([N+](=O)[O-])c1,278.15,acetone,CC(C)=O,0.2065,3.617767401632756,0.5584406411764599,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46927,37534
O=Cc1cccc([N+](=O)[O-])c1,280.65,acetone,CC(C)=O,0.231,4.162848362374302,0.6193905913855733,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46928,37535
O=Cc1cccc([N+](=O)[O-])c1,283.15,acetone,CC(C)=O,0.2576,4.791352469310604,0.6804581203146478,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46929,37536
O=Cc1cccc([N+](=O)[O-])c1,285.65,acetone,CC(C)=O,0.2888,5.587214613048194,0.747195353563937,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46930,37537
O=Cc1cccc([N+](=O)[O-])c1,288.15,acetone,CC(C)=O,0.3217,6.503056503883268,0.8131175275305959,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46931,37538
O=Cc1cccc([N+](=O)[O-])c1,290.65,acetone,CC(C)=O,0.359,7.650481837384451,0.8836887884513157,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46932,37539
O=Cc1cccc([N+](=O)[O-])c1,293.15,acetone,CC(C)=O,0.401,9.106951093880069,0.9593730043352536,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46933,37540
O=Cc1cccc([N+](=O)[O-])c1,295.65,acetone,CC(C)=O,0.4449,10.86883942201998,1.036183172465139,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46934,37541
O=Cc1cccc([N+](=O)[O-])c1,298.15,acetone,CC(C)=O,0.487,12.828211675500352,1.1081661175132862,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46935,37542
O=Cc1cccc([N+](=O)[O-])c1,300.65,acetone,CC(C)=O,0.5343,15.444981346061256,1.1887873881112438,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46936,37543
O=Cc1cccc([N+](=O)[O-])c1,303.15,acetone,CC(C)=O,0.5854,18.937877671332085,1.277331306912518,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,46937,37544
c1ccc(-c2nnn[nH]2)cc1,283.15,acetone,CC(C)=O,0.01692,0.2376630809082296,-0.6240382772668867,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47059,37661
c1ccc(-c2nnn[nH]2)cc1,285.65,acetone,CC(C)=O,0.01761,0.2466410357856344,-0.6079346644288035,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47060,37662
c1ccc(-c2nnn[nH]2)cc1,288.15,acetone,CC(C)=O,0.01837,0.2565958436786804,-0.5907503825754052,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47061,37663
c1ccc(-c2nnn[nH]2)cc1,290.65,acetone,CC(C)=O,0.01916,0.2668392464089599,-0.5737502945255721,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47062,37664
c1ccc(-c2nnn[nH]2)cc1,293.15,acetone,CC(C)=O,0.02001,0.2777671601304078,-0.5563191013529446,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47063,37665
c1ccc(-c2nnn[nH]2)cc1,295.65,acetone,CC(C)=O,0.02081,0.2882020758971681,-0.5403028953213418,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47064,37666
c1ccc(-c2nnn[nH]2)cc1,298.15,acetone,CC(C)=O,0.02171,0.29987946725617,-0.5230532693609096,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47065,37667
c1ccc(-c2nnn[nH]2)cc1,300.65,acetone,CC(C)=O,0.0226,0.3112752254300215,-0.506855443683683,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47066,37668
c1ccc(-c2nnn[nH]2)cc1,303.15,acetone,CC(C)=O,0.02359,0.3240437197167265,-0.4893963911798196,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47067,37669
c1ccc(-c2nnn[nH]2)cc1,305.65,acetone,CC(C)=O,0.02455,0.3363162749143704,-0.4732521159310291,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47068,37670
c1ccc(-c2nnn[nH]2)cc1,308.15,acetone,CC(C)=O,0.02559,0.3497220049072289,-0.4562770405271247,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47069,37671
c1ccc(-c2nnn[nH]2)cc1,310.65,acetone,CC(C)=O,0.02664,0.3630205547780741,-0.4400687838510381,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47070,37672
c1ccc(-c2nnn[nH]2)cc1,313.15,acetone,CC(C)=O,0.02778,0.3775840737017004,-0.422986332301241,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47071,37673
c1ccc(-c2nnn[nH]2)cc1,315.65,acetone,CC(C)=O,0.02901,0.3933220878517595,-0.405251664160343,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47072,37674
c1ccc(-c2nnn[nH]2)cc1,318.15,acetone,CC(C)=O,0.03021,0.4083670873748844,-0.3889492674359239,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,47073,37675
c1ccc2c(c1)sc1ccccc12,300.15,acetone,CC(C)=O,0.0769,1.122290914528448,0.0501054471144888,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47074,37676
c1ccc2c(c1)sc1ccccc12,301.15,acetone,CC(C)=O,0.0792,1.1570408209187668,0.0633486813260207,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47075,37677
c1ccc2c(c1)sc1ccccc12,303.15,acetone,CC(C)=O,0.0884,1.3006361931769266,0.114155835077322,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47076,37678
c1ccc2c(c1)sc1ccccc12,308.15,acetone,CC(C)=O,0.1066,1.5889332839352683,0.2011056624515286,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47077,37679
c1ccc2c(c1)sc1ccccc12,311.25,acetone,CC(C)=O,0.1204,1.8139379525160284,0.258622427519682,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47078,37680
c1ccc2c(c1)sc1ccccc12,314.65,acetone,CC(C)=O,0.1358,2.071828735495486,0.3163538522781213,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47079,37681
c1ccc2c(c1)sc1ccccc12,317.95,acetone,CC(C)=O,0.1556,2.4175259349512244,0.3833711418432662,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47080,37682
c1ccc2c(c1)sc1ccccc12,321.65,acetone,CC(C)=O,0.1793,2.850181963238624,0.4548725874147509,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47081,37683
c1ccc2c(c1)sc1ccccc12,326.25,acetone,CC(C)=O,0.2168,3.586074723928224,0.5546193348222556,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47082,37684
c1ccc2c(c1)sc1ccccc12,330.95,acetone,CC(C)=O,0.2608,4.537806794344981,0.6568460010385391,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47083,37685
c1ccc2c(c1)sc1ccccc12,336.25,acetone,CC(C)=O,0.319,5.97563946865857,0.776384387084542,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47084,37686
c1ccc2c(c1)sc1ccccc12,341.15,acetone,CC(C)=O,0.3721,7.502274208907536,0.8751929336135678,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,47085,37687
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,273.15,acetone,CC(C)=O,0.003181,0.0446975145396394,-1.3497166256763482,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47124,37719
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,278.15,acetone,CC(C)=O,0.003992,0.0557179619166434,-1.2540047778285406,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47125,37720
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,283.15,acetone,CC(C)=O,0.00481,0.0667404756949634,-1.17561070222181,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47126,37721
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,288.15,acetone,CC(C)=O,0.005787,0.0798109221078912,-1.0979376714737603,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47127,37722
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,293.15,acetone,CC(C)=O,0.00676,0.0925865600772516,-1.033452051200454,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47128,37723
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,298.15,acetone,CC(C)=O,0.007818,0.1064777446606495,-0.9727411563670404,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47129,37724
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,303.15,acetone,CC(C)=O,0.008945,0.121057158155804,-0.917009525465092,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47130,37725
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,308.15,acetone,CC(C)=O,0.01023,0.1376371760381429,-0.86126424656864,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47131,37726
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,313.15,acetone,CC(C)=O,0.011777,0.1574801046706495,-0.8027743052237537,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,47132,37727
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,acetone,CC(C)=O,0.01202,0.1691312391753281,-0.7717761691707442,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47189,37784
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,acetone,CC(C)=O,0.01357,0.189960717218146,-0.7213361993590488,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47190,37785
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,acetone,CC(C)=O,0.01538,0.2141785460660439,-0.6692240339325837,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47191,37786
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,acetone,CC(C)=O,0.01707,0.236247044907816,-0.6266336151499398,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47192,37787
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,acetone,CC(C)=O,0.01935,0.2666376408293875,-0.5740785419042002,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47193,37788
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,acetone,CC(C)=O,0.02166,0.2969453498194405,-0.5273234714092525,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47194,37789
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,acetone,CC(C)=O,0.02413,0.3292757598284624,-0.4824402394072069,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47195,37790
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,acetone,CC(C)=O,0.02704,0.367246510923573,-0.435042321593083,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47196,37791
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,acetone,CC(C)=O,0.02955,0.3991738012185707,-0.3988379702894313,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,47197,37792
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,278.15,acetone,CC(C)=O,0.00485,0.0677517796713509,-1.169079292463946,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47264,37841
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,283.15,acetone,CC(C)=O,0.00589,0.0818146500560794,-1.0871689228709862,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47265,37842
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,288.15,acetone,CC(C)=O,0.00706,0.0974922241659726,-1.0110300215986838,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47266,37843
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,293.15,acetone,CC(C)=O,0.0083,0.1138552950925185,-0.9436467667529536,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47267,37844
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.15,acetone,CC(C)=O,0.00973,0.1327742140392409,-0.8768862607198282,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47268,37845
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.15,acetone,CC(C)=O,0.01127,0.152881202809509,-0.8156459090804792,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47269,37846
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.15,acetone,CC(C)=O,0.0129,0.1740295368099726,-0.7593770357119571,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47270,37847
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.15,acetone,CC(C)=O,0.01464,0.1963324678142458,-0.7070078744876994,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47271,37848
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.15,acetone,CC(C)=O,0.01662,0.2215579596110496,-0.6545126430457655,Piperine,94-62-2,638024.0,No,10.1016/j.jct.2021.106555,47272,37849
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,283.15,acetone,CC(C)=O,0.0014395,0.0199061609567201,-1.7010124886453573,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47422,37961
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,288.15,acetone,CC(C)=O,0.0017575,0.0241405722865097,-1.617252438549886,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47423,37962
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,293.15,acetone,CC(C)=O,0.0020742,0.0282753398255686,-1.5485921668275322,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47424,37963
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,298.15,acetone,CC(C)=O,0.0024024999999999,0.0325433731261117,-1.487537434369831,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47425,37964
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,303.15,acetone,CC(C)=O,0.0027271,0.0366770951801969,-1.435605067690327,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47426,37965
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,308.15,acetone,CC(C)=O,0.0030335,0.0405189180117556,-1.392342160246553,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47427,37966
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,313.15,acetone,CC(C)=O,0.0033374,0.0442492666284105,-1.3540939227486153,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47428,37967
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,318.15,acetone,CC(C)=O,0.0036496,0.0480187529598103,-1.318589122698513,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47429,37968
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,323.15,acetone,CC(C)=O,0.0040545999999999,0.0529906140858991,-1.2758010476007469,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,47430,37969
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,283.15,acetone,CC(C)=O,0.00454,0.0629770428412754,-1.2008177360124008,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,47436,37975
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,288.15,acetone,CC(C)=O,0.0047799999999999,0.0658562633243654,-1.1814029147362752,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,47437,37976
O=C1CCC(=O)O1,278.15,acetone,CC(C)=O,0.0721,1.080193616053549,0.0335016062714946,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,47580,38087
O=C1CCC(=O)O1,283.15,acetone,CC(C)=O,0.0863,1.304239639926246,0.1153573956411187,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,47581,38088
O=C1CCC(=O)O1,288.15,acetone,CC(C)=O,0.1031,1.5761695203896369,0.1976029249622664,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,47582,38089
O=C1CCC(=O)O1,293.15,acetone,CC(C)=O,0.1213,1.8779136926231803,0.2736756285696944,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,47583,38090
O=C1CCC(=O)O1,298.15,acetone,CC(C)=O,0.1426,2.2474527384667984,0.351690567751701,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,47584,38091
O=C1CCC(=O)O1,303.15,acetone,CC(C)=O,0.1655,2.65998718089739,0.4248795436690589,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,47585,38092
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,288.15,acetone,CC(C)=O,0.0006079,0.0083403545884689,-2.0788154850287115,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,47609,38116
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,293.15,acetone,CC(C)=O,0.0006382,0.0086873938126375,-2.061110490818221,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,47610,38117
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,298.15,acetone,CC(C)=O,0.0007040999999999,0.009521267354096,-2.021305239823787,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,47611,38118
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,303.15,acetone,CC(C)=O,0.0008168,0.0109642389634875,-1.9600215076643648,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,47612,38119
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,308.15,acetone,CC(C)=O,0.0009405,0.0125360827995093,-1.9018381480605864,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,47613,38120
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,313.15,acetone,CC(C)=O,0.0010201,0.0134937287170907,-1.8698680253097328,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,47614,38121
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,318.15,acetone,CC(C)=O,0.0011519999999999,0.0151192686371394,-1.8204692164099956,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,47615,38122
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,acetone,CC(C)=O,0.0174,0.246172765626025,-0.6087599952412963,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,47753,38221
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,acetone,CC(C)=O,0.0221,0.3098746942413566,-0.5088138887496797,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,47755,38222
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,acetone,CC(C)=O,0.0256,0.357402959283837,-0.446841855872568,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,47756,38223
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,acetone,CC(C)=O,0.0287,0.399285031364344,-0.3987169705913332,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,47757,38224
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,acetone,CC(C)=O,0.0337,0.4677629372253647,-0.3299741920954283,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,47758,38225
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,acetone,CC(C)=O,0.0397999999999999,0.5519703840969769,-0.2580842236626643,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,47759,38226
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,acetone,CC(C)=O,0.0461,0.6386222621297433,-0.1947559461918386,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,47760,38227
NC(=O)Cc1ccccc1,273.75,acetone,CC(C)=O,0.01005414,0.1421349313522664,-0.8472991759133658,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47946,38357
NC(=O)Cc1ccccc1,279.15,acetone,CC(C)=O,0.01191543,0.1674752847477218,-0.7760492751325676,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47947,38358
NC(=O)Cc1ccccc1,284.15,acetone,CC(C)=O,0.01435371,0.20080283892106,-0.6972301514919814,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47948,38359
NC(=O)Cc1ccccc1,289.15,acetone,CC(C)=O,0.0166796,0.2322130362319662,-0.6341134030096448,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47949,38360
NC(=O)Cc1ccccc1,293.75,acetone,CC(C)=O,0.0194267599999999,0.2694114102399029,-0.5695840147775144,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47950,38361
NC(=O)Cc1ccccc1,299.15,acetone,CC(C)=O,0.02309094,0.3188992095129612,-0.4963465572844301,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47951,38362
NC(=O)Cc1ccccc1,303.25,acetone,CC(C)=O,0.02622389,0.3611451110053356,-0.442318260016694,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47952,38363
NC(=O)Cc1ccccc1,308.95,acetone,CC(C)=O,0.0312063499999999,0.4283348301847562,-0.3682166093717794,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47953,38364
NC(=O)Cc1ccccc1,313.15,acetone,CC(C)=O,0.03509901,0.4806822575291561,-0.3181419078263962,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47954,38365
NC(=O)Cc1ccccc1,319.15,acetone,CC(C)=O,0.04160367,0.5684714684469921,-0.2452913276463967,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47955,38366
NC(=O)Cc1ccccc1,324.95,acetone,CC(C)=O,0.04877612,0.6656097367521157,-0.1767803336722805,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,47956,38367
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,acetone,CC(C)=O,0.09352,1.4342134397869468,0.1566137878895596,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48120,38492
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,acetone,CC(C)=O,0.1011,1.5530663141517211,0.1911900000011246,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48121,38493
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,acetone,CC(C)=O,0.1091,1.6791290503273533,0.2250840753466765,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48122,38494
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,acetone,CC(C)=O,0.1174,1.8095043351130735,0.2575596279048045,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48123,38495
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,acetone,CC(C)=O,0.127,1.9658211291294705,0.2935439986608552,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48124,38496
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,acetone,CC(C)=O,0.1363,2.116609898502048,0.3256408228095159,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48125,38497
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,acetone,CC(C)=O,0.1471,2.2967248226517403,0.3611089642142204,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48126,38498
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,acetone,CC(C)=O,0.157,2.4610365008698216,0.391118054990406,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48127,38499
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,acetone,CC(C)=O,0.1682,2.65084774580269,0.4233847842941541,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48128,38500
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,acetone,CC(C)=O,0.1780999999999999,2.820534429671469,0.4503314054353073,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,48129,38501
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,acetone,CC(C)=O,0.0204099999999999,0.2896450947446191,-0.5381338220531792,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48239,38574
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,acetone,CC(C)=O,0.02278,0.3218930484411003,-0.4922884021782253,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48240,38575
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,acetone,CC(C)=O,0.02572,0.3619724026478945,-0.4413245395072074,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48241,38576
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,acetone,CC(C)=O,0.02882,0.4036915885517586,-0.3939502995954171,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48242,38577
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,acetone,CC(C)=O,0.03221,0.4497426928530502,-0.3470358840788619,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48243,38578
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,acetone,CC(C)=O,0.03595,0.5001580030081205,-0.3008927776745929,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48244,38579
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,acetone,CC(C)=O,0.04018,0.5574610688023288,-0.2537854568801492,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48245,38580
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,acetone,CC(C)=O,0.04445,0.614701574721654,-0.2113356743168375,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48246,38581
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,acetone,CC(C)=O,0.04953,0.6831367090287735,-0.1654923767933152,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,48247,38582
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,acetone,CC(C)=O,9.3e-06,0.0001292868945168,-3.888445496213695,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48316,38651
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,acetone,CC(C)=O,1.06e-05,0.0001463729054972,-3.834539306351644,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48317,38652
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,acetone,CC(C)=O,1.22e-05,0.0001672836179951,-3.776546587206604,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48318,38653
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,acetone,CC(C)=O,1.37e-05,0.0001863725601911,-3.729618028864052,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48319,38654
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,acetone,CC(C)=O,1.56e-05,0.0002108074208271,-3.676114105188307,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48320,38655
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,acetone,CC(C)=O,1.76e-05,0.0002360631500182,-3.626971801963117,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48321,38656
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,acetone,CC(C)=O,1.95e-05,0.0002596793922605,-3.585562513915719,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48322,38657
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,acetone,CC(C)=O,2.21e-05,0.0002920437046254,-3.534552151094866,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48323,38658
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,acetone,CC(C)=O,2.49e-05,0.0003264283501733,-3.4862121299758533,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48324,38659
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,acetone,CC(C)=O,2.78e-05,0.0003618622972079,-3.4414566641079665,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,48325,38660
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,acetone,CC(C)=O,0.003663,0.0511090932905414,-1.2915018236506617,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48346,38672
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,acetone,CC(C)=O,0.004409,0.0611518164285488,-1.2135906383304047,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48347,38673
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,acetone,CC(C)=O,0.005344,0.0736684998904115,-1.13271817358138,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48348,38674
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,acetone,CC(C)=O,0.006458,0.0884234109776251,-1.0534327359785742,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48349,38675
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,acetone,CC(C)=O,0.007798,0.1062032125967329,-0.9738623458540676,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48350,38676
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,acetone,CC(C)=O,0.009425,0.1276150462866283,-0.8940981176680017,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48351,38677
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,acetone,CC(C)=O,0.01138,0.1532876886906884,-0.8144927241306533,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48352,38678
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,acetone,CC(C)=O,0.01358,0.1819214370628787,-0.7401161219944378,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48353,38679
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,acetone,CC(C)=O,0.01609,0.2143770934459419,-0.6688216215981965,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,48354,38680
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,acetone,CC(C)=O,0.004018,0.0560823184386822,-1.2511740409701826,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48360,38686
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,acetone,CC(C)=O,0.005291,0.0734500234817999,-1.134008061030777,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48361,38687
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,acetone,CC(C)=O,0.006817,0.094113581409815,-1.0263476995724417,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48362,38688
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,acetone,CC(C)=O,0.008775,0.1204287926138643,-0.91926966774272,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48363,38689
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,acetone,CC(C)=O,0.011899,0.1627285097050241,-0.788536352884327,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48364,38690
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,acetone,CC(C)=O,0.015453,0.2105155775884314,-0.6767157620117553,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48365,38691
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,acetone,CC(C)=O,0.023563,0.3213518181598967,-0.4930192385742546,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48366,38692
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,acetone,CC(C)=O,0.031566,0.4307204590234388,-0.3658044989595758,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48367,38693
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,acetone,CC(C)=O,0.0443379999999999,0.608204305795484,-0.2159505095838636,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,48368,38694
NC(=O)c1nc(F)cnc1O,293.15,acetone,CC(C)=O,0.00417,0.0569647641408475,-1.2443936964505795,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48465,38766
NC(=O)c1nc(F)cnc1O,298.15,acetone,CC(C)=O,0.00458,0.0621746912152423,-1.206386362935378,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48466,38767
NC(=O)c1nc(F)cnc1O,303.15,acetone,CC(C)=O,0.00492,0.0663154913600755,-1.1783850081514076,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48467,38768
NC(=O)c1nc(F)cnc1O,308.15,acetone,CC(C)=O,0.00523,0.0700121501153512,-1.1548265846978067,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48468,38769
NC(=O)c1nc(F)cnc1O,313.15,acetone,CC(C)=O,0.0058499999999999,0.07775886743734,-1.1092500735614066,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48469,38770
NC(=O)c1nc(F)cnc1O,318.15,acetone,CC(C)=O,0.00638,0.0841740188767976,-1.0748219369995842,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48470,38771
NC(=O)c1nc(F)cnc1O,323.15,acetone,CC(C)=O,0.00699,0.0916241629594537,-1.037989979867878,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48471,38772
NC(=O)c1nc(F)cnc1O,328.15,acetone,CC(C)=O,0.0077199999999999,0.1004968021865573,-0.9978477572965052,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48472,38773
NC(=O)c1nc(F)cnc1O,333.15,acetone,CC(C)=O,0.00859,0.1110621890547343,-0.9544337707606028,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,48473,38774
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,acetone,CC(C)=O,0.0112,0.1586520095659105,-0.799554422537041,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48584,38865
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,acetone,CC(C)=O,0.0132,0.1859569038582009,-0.7305876933369416,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48585,38866
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,acetone,CC(C)=O,0.0164,0.2302372306476271,-0.6378244471813027,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48586,38867
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,acetone,CC(C)=O,0.0195,0.2726938208284691,-0.5643247029476366,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48587,38868
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,acetone,CC(C)=O,0.024,0.3345159869936323,-0.4755831218507032,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48588,38869
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,acetone,CC(C)=O,0.0283,0.3935580084433546,-0.404991245795081,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48589,38870
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,acetone,CC(C)=O,0.0348,0.4835816550430431,-0.3155301827175804,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48590,38871
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,acetone,CC(C)=O,0.0425,0.5910776708456509,-0.2283554466935539,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48591,38872
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,acetone,CC(C)=O,0.0502,0.6984213858345615,-0.1558824708950655,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,48592,38873
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,253.15,acetone,CC(C)=O,0.0178,0.2610173980513378,-0.5833305439036015,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,48702,38944
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,258.15,acetone,CC(C)=O,0.0231,0.3382318014054525,-0.4707855613580177,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,48703,38945
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,263.15,acetone,CC(C)=O,0.032,0.4695799563019528,-0.3282904489266192,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,48704,38946
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,268.15,acetone,CC(C)=O,0.0341,0.4979874410365379,-0.3027816097649942,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,48705,38947
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,273.15,acetone,CC(C)=O,0.052,0.7683003284222578,-0.114468981165749,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,48706,38948
O=C(O)c1ccccc1O,253.15,acetone,CC(C)=O,0.0913,1.447103630437481,0.1604996330648704,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,48715,38956
O=C(O)c1ccccc1O,258.15,acetone,CC(C)=O,0.0978,1.5505600862324078,0.1904886003789282,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,48716,38957
O=C(O)c1ccccc1O,263.15,acetone,CC(C)=O,0.108,1.7198629117023316,0.2354938311726951,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,48717,38958
O=C(O)c1ccccc1O,268.15,acetone,CC(C)=O,0.114,1.814961039429904,0.2588673067593421,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,48718,38959
O=C(O)c1ccccc1O,273.15,acetone,CC(C)=O,0.122,1.9462621075872752,0.2892013273061636,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,48719,38960
O=C(O)c1ccccc1O,278.15,acetone,CC(C)=O,0.1379,2.2236894588874683,0.3470741373577427,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,48720,38961
O=C(O)c1ccccc1O,283.15,acetone,CC(C)=O,0.143,2.3041218394638032,0.3625054403795426,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,48721,38962
O=Cc1cc(C=O)cc(C=O)c1,283.15,acetone,CC(C)=O,0.009995,0.1394105483052952,-0.8557043647066707,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48813,39035
O=Cc1cc(C=O)cc(C=O)c1,288.15,acetone,CC(C)=O,0.011214,0.1555057766972381,-0.808253473253635,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48814,39036
O=Cc1cc(C=O)cc(C=O)c1,293.15,acetone,CC(C)=O,0.013174,0.1816069772326636,-0.7408674701572504,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48815,39037
O=Cc1cc(C=O)cc(C=O)c1,298.15,acetone,CC(C)=O,0.015232,0.2090150337992377,-0.6798224753184359,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48816,39038
O=Cc1cc(C=O)cc(C=O)c1,303.15,acetone,CC(C)=O,0.019093,0.2610683505970876,-0.5832457746503299,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48817,39039
O=Cc1cc(C=O)cc(C=O)c1,308.15,acetone,CC(C)=O,0.02295,0.3127953632984431,-0.5047396933002499,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48818,39040
O=Cc1cc(C=O)cc(C=O)c1,313.15,acetone,CC(C)=O,0.026454,0.3590714286810196,-0.4448191503176131,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48819,39041
O=Cc1cc(C=O)cc(C=O)c1,318.15,acetone,CC(C)=O,0.030685,0.414991214881106,-0.3819610969482503,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48820,39042
O=Cc1cc(C=O)cc(C=O)c1,323.15,acetone,CC(C)=O,0.034991,0.4719668078439853,-0.3260885430546364,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,48821,39043
O=C(O)[C@@H]1CSCN1,283.15,acetone,CC(C)=O,0.00018,0.0024859987731755,-2.6044990900158576,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,48888,39092
O=C(O)[C@@H]1CSCN1,293.15,acetone,CC(C)=O,0.000298,0.0040550961597024,-2.3919988427763794,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,48889,39093
O=C(O)[C@@H]1CSCN1,303.15,acetone,CC(C)=O,0.000537,0.0072063516562799,-2.142284548950116,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,48890,39094
O=C(O)[C@@H]1CSCN1,313.15,acetone,CC(C)=O,0.001346,0.0178104950584121,-1.749324008770979,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,48891,39095
O=C(O)[C@@H]1CSCN1,323.15,acetone,CC(C)=O,0.003431,0.0448125658213616,-1.3486001890894763,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,48892,39096
COc1cc2c(cc1OC)C(=O)CC2,283.15,acetone,CC(C)=O,0.048584,0.7051362509399501,-0.1517269577403597,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48943,39141
COc1cc2c(cc1OC)C(=O)CC2,288.15,acetone,CC(C)=O,0.059551,0.8682446049588873,-0.0613579065992494,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48944,39142
COc1cc2c(cc1OC)C(=O)CC2,293.15,acetone,CC(C)=O,0.071031,1.0401648202834368,0.0171021612873594,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48945,39143
COc1cc2c(cc1OC)C(=O)CC2,298.15,acetone,CC(C)=O,0.08344,1.230177888768905,0.0899679167440186,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48946,39144
COc1cc2c(cc1OC)C(=O)CC2,303.15,acetone,CC(C)=O,0.101259,1.5111478803638871,0.1793069663135227,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48947,39145
COc1cc2c(cc1OC)C(=O)CC2,308.15,acetone,CC(C)=O,0.122376,1.856872858935504,0.2687821683854197,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48948,39146
COc1cc2c(cc1OC)C(=O)CC2,313.15,acetone,CC(C)=O,0.145776,2.255071090480269,0.3531602374408714,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48949,39147
COc1cc2c(cc1OC)C(=O)CC2,318.15,acetone,CC(C)=O,0.172912,2.7406345171101543,0.4378511231770343,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48950,39148
COc1cc2c(cc1OC)C(=O)CC2,323.15,acetone,CC(C)=O,0.199762,3.249227898526917,0.5117801735184431,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,48951,39149
Nc1cccc(C(=O)O)c1,283.15,acetone,CC(C)=O,0.02893,0.4113846862965484,-0.3857518788559024,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49020,39200
Nc1cccc(C(=O)O)c1,288.15,acetone,CC(C)=O,0.02947,0.4163508495500129,-0.3805405448413834,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49021,39201
Nc1cccc(C(=O)O)c1,293.15,acetone,CC(C)=O,0.03044,0.4270959096836064,-0.3694745878106971,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49022,39202
Nc1cccc(C(=O)O)c1,298.15,acetone,CC(C)=O,0.03253,0.4543610324289923,-0.3425989222942773,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49023,39203
Nc1cccc(C(=O)O)c1,303.15,acetone,CC(C)=O,0.03752,0.5228522755556257,-0.2816209975062416,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49024,39204
Nc1cccc(C(=O)O)c1,308.15,acetone,CC(C)=O,0.04137,0.5746837418119849,-0.24057108917432,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49025,39205
Nc1cccc(C(=O)O)c1,313.15,acetone,CC(C)=O,0.04548,0.6296241834706706,-0.2009185993494986,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49026,39206
Nc1cccc(C(=O)O)c1,318.15,acetone,CC(C)=O,0.05198,0.7187808276266445,-0.143403515546091,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49027,39207
Nc1cccc(C(=O)O)c1,323.15,acetone,CC(C)=O,0.06008,0.8320041635703176,-0.0798745003786395,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,49028,39208
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,283.35,acetone,CC(C)=O,9.1e-05,0.0012563380721622,-2.9008934791352416,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49181,39351
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.25,acetone,CC(C)=O,0.000101,0.0013846067962975,-2.8586735409989767,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49182,39352
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.25,acetone,CC(C)=O,0.00011,0.0014971051517562,-2.8247476951654966,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49183,39353
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.3,acetone,CC(C)=O,0.000123,0.0016617517952267,-2.779433843375762,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49184,39354
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.35,acetone,CC(C)=O,0.000136,0.0018238014749434,-2.739022437405052,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49185,39355
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.45,acetone,CC(C)=O,0.0001509999999999,0.0020097293914369,-2.696862416070844,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49186,39356
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.25,acetone,CC(C)=O,0.000164,0.0021671848113004,-2.664104051714062,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49187,39357
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,318.55,acetone,CC(C)=O,0.000183,0.0023990910141243,-2.6199532759245368,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49188,39358
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.25,acetone,CC(C)=O,0.000205,0.0026684758021761,-2.5737367310387738,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49189,39359
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.35,acetone,CC(C)=O,0.000221,0.0028544617235621,-2.544475776219112,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,49190,39360
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,acetone,CC(C)=O,0.000146,0.0020163526587986,-2.6954335077543647,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49256,39416
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,acetone,CC(C)=O,0.0001619999999999,0.0022216398643357,-2.653326340358225,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49257,39417
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,acetone,CC(C)=O,0.000185,0.0025171409465572,-2.59909246558067,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49258,39418
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,acetone,CC(C)=O,0.000211,0.0028518627623265,-2.544871377487185,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49259,39419
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,acetone,CC(C)=O,0.000237,0.0031795025129883,-2.497640827426227,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49260,39420
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,acetone,CC(C)=O,0.000271,0.0036097855866047,-2.442518593473811,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49261,39421
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,acetone,CC(C)=O,0.000302,0.0039919408439083,-2.3988159030947145,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49262,39422
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,acetone,CC(C)=O,0.000346,0.0045373689999219,-2.3431959004533125,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49263,39423
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,acetone,CC(C)=O,0.000396,0.0051564839109628,-2.2876463329789627,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49264,39424
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,acetone,CC(C)=O,0.000451,0.0058282964451201,-2.234458366784404,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,49265,39425
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,acetone,CC(C)=O,0.0602,0.8783130473806922,-0.0563506657354602,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49432,39579
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,acetone,CC(C)=O,0.0652,0.9488211264235304,-0.0228156538838865,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49433,39580
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,acetone,CC(C)=O,0.0756,1.1051376635637675,0.0434163801046027,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49434,39581
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,acetone,CC(C)=O,0.0931,1.3768865755886373,0.1388981656564499,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49435,39582
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,acetone,CC(C)=O,0.1086,1.6223763297403844,0.2101516013994655,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49436,39583
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,acetone,CC(C)=O,0.1274,1.9293019202275448,0.2854001965544449,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49437,39584
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,acetone,CC(C)=O,0.1523,2.3552414128360937,0.372035429039909,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49438,39585
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,acetone,CC(C)=O,0.1817,2.8902062945963576,0.4609288425514743,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49439,39586
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,acetone,CC(C)=O,0.2188,3.6178808794163735,0.5584542633906232,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,49440,39587
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,278.2,acetone,CC(C)=O,0.0014119999999999,0.0196639859936565,-1.7063284437985398,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,49553,39680
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,284.0,acetone,CC(C)=O,0.001749,0.0241640876836493,-1.6168295970256703,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,49554,39681
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,290.4,acetone,CC(C)=O,0.002099,0.0287431768372613,-1.5414652331870038,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,49555,39682
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,294.1,acetone,CC(C)=O,0.0023889999999999,0.0325483586544751,-1.4874709071043066,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,49556,39683
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,303.2,acetone,CC(C)=O,0.00321,0.0431894004255912,-1.3646228249792358,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,49557,39684
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,307.5,acetone,CC(C)=O,0.003713,0.0496648638593533,-1.3039507506727226,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,49558,39685
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,311.8,acetone,CC(C)=O,0.004256,0.05659497732219,-1.2472221097666418,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,49559,39686
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,320.2,acetone,CC(C)=O,0.005702,0.0749794918633253,-1.1250575071220117,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,49560,39687
c1ccc2[nH]cnc2c1,283.15,acetone,CC(C)=O,0.01921,0.2704590763349782,-0.5678984394907105,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49697,39800
c1ccc2[nH]cnc2c1,288.15,acetone,CC(C)=O,0.02199,0.308297652358842,-0.5110297823493345,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49698,39801
c1ccc2[nH]cnc2c1,293.15,acetone,CC(C)=O,0.02562,0.3576895220847366,-0.4464937815939148,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49699,39802
c1ccc2[nH]cnc2c1,298.15,acetone,CC(C)=O,0.02964,0.4127621204910234,-0.3843001651031246,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49700,39803
c1ccc2[nH]cnc2c1,303.15,acetone,CC(C)=O,0.03419,0.4748050064394633,-0.3234847104049572,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49701,39804
c1ccc2[nH]cnc2c1,308.15,acetone,CC(C)=O,0.03979,0.5518259510811211,-0.2581978795249818,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49702,39805
c1ccc2[nH]cnc2c1,313.15,acetone,CC(C)=O,0.0452,0.6255643654624928,-0.2037279983174202,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49703,39806
c1ccc2[nH]cnc2c1,318.15,acetone,CC(C)=O,0.05249,0.7262238030196764,-0.1389295205695286,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49704,39807
c1ccc2[nH]cnc2c1,323.15,acetone,CC(C)=O,0.05765,0.7962941829640686,-0.0989264568416636,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,49705,39808
CC[C@H](C)[C@H](N)C(=O)O,283.15,acetone,CC(C)=O,1.21e-05,0.0001670863031336,-3.7770591498508472,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49706,39809
CC[C@H](C)[C@H](N)C(=O)O,288.15,acetone,CC(C)=O,1.47e-05,0.0002015635518271,-3.695587997382368,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49707,39810
CC[C@H](C)[C@H](N)C(=O)O,293.15,acetone,CC(C)=O,1.82e-05,0.0002475909386619,-3.606265253679043,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49708,39811
CC[C@H](C)[C@H](N)C(=O)O,298.15,acetone,CC(C)=O,2.04e-05,0.0002756725658691,-3.559606451465833,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49709,39812
CC[C@H](C)[C@H](N)C(=O)O,303.15,acetone,CC(C)=O,3.19e-05,0.000427870578065,-3.3686875761552835,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49710,39813
CC[C@H](C)[C@H](N)C(=O)O,308.15,acetone,CC(C)=O,4.37e-05,0.0005819622602631,-3.235105178049228,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49711,39814
CC[C@H](C)[C@H](N)C(=O)O,313.15,acetone,CC(C)=O,6.14e-05,0.0008114112314287,-3.090758985153059,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49712,39815
CC[C@H](C)[C@H](N)C(=O)O,318.15,acetone,CC(C)=O,8.28e-05,0.0010855354401856,-2.964355993282034,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49713,39816
CC[C@H](C)[C@H](N)C(=O)O,323.15,acetone,CC(C)=O,0.0001319,0.0017170721695104,-2.7652114508137595,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,49714,39817
Nc1ncccn1,272.65,acetone,CC(C)=O,0.02216,0.3176471466108105,-0.4980550415304997,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49762,39865
Nc1ncccn1,278.25,acetone,CC(C)=O,0.02701,0.3860188192793873,-0.4133915219863812,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49763,39866
Nc1ncccn1,283.55,acetone,CC(C)=O,0.03112,0.443272254390851,-0.3533294515160416,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49764,39867
Nc1ncccn1,288.15,acetone,CC(C)=O,0.03593,0.5110188640526285,-0.2915630677659748,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49765,39868
Nc1ncccn1,293.15,acetone,CC(C)=O,0.04152,0.5892909124019367,-0.2296702562137325,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49766,39869
Nc1ncccn1,297.85,acetone,CC(C)=O,0.04782,0.6788668880776138,-0.1682153736438797,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49767,39870
Nc1ncccn1,302.65,acetone,CC(C)=O,0.05452,0.773983981448,-0.111268027483426,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49768,39871
Nc1ncccn1,307.25,acetone,CC(C)=O,0.06181,0.8782902594553383,-0.0563619336981211,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49769,39872
Nc1ncccn1,312.55,acetone,CC(C)=O,0.07017,0.9981236300106646,-0.0008156626143404,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49770,39873
Nc1ncccn1,317.35,acetone,CC(C)=O,0.08018,1.1446329499850407,0.0586662435736917,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49771,39874
Nc1ncccn1,323.35,acetone,CC(C)=O,0.09131,1.3075456324585424,0.1164568543875875,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,49772,39875
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,283.2,acetone,CC(C)=O,0.0022923,0.0317239461410749,-1.4986127961116762,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,49793,39896
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,288.2,acetone,CC(C)=O,0.0023667,0.0325210734075775,-1.487835128290323,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,49794,39897
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,293.2,acetone,CC(C)=O,0.0025588,0.0349134278596766,-1.4570075093222197,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,49795,39898
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,299.2,acetone,CC(C)=O,0.0027013,0.036541102767834,-1.4372183502851137,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,49796,39899
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,303.2,acetone,CC(C)=O,0.0032585,0.0438440838425462,-1.3580890004251474,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,49797,39900
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,308.2,acetone,CC(C)=O,0.0036976,0.049406648177521,-1.3062146083122332,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,49798,39901
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,278.15,acetone,CC(C)=O,0.052979,0.7776992199125164,-0.109188336672829,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49805,39908
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,283.15,acetone,CC(C)=O,0.056971,0.834216967853862,-0.0787209809126774,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49806,39909
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,288.15,acetone,CC(C)=O,0.059557,0.8683376239889922,-0.061311381130024,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49807,39910
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,293.15,acetone,CC(C)=O,0.064481,0.937636717727465,-0.0279653940796168,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49808,39911
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,298.15,acetone,CC(C)=O,0.069201,1.004641198290149,0.0020109837212106,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49809,39912
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,303.15,acetone,CC(C)=O,0.075864,1.1010517600392675,0.041807735475895,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49810,39913
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,308.15,acetone,CC(C)=O,0.080128,1.1599821577763172,0.0644513091933979,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49811,39914
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,313.15,acetone,CC(C)=O,0.08617,1.2460534122187912,0.095536658803662,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49812,39915
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,318.15,acetone,CC(C)=O,0.091703,1.323528728832071,0.1217333726398808,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49813,39916
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,323.15,acetone,CC(C)=O,0.098267,1.418457084005293,0.1518162005748484,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49814,39917
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,328.15,acetone,CC(C)=O,0.105994,1.53147541248905,0.1851100286933279,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49815,39918
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,333.15,acetone,CC(C)=O,0.11191,1.6152445205126802,0.2082382764324398,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,49816,39919
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,acetone,CC(C)=O,0.01753,0.2499186295346968,-0.60220136931348,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49906,39983
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,acetone,CC(C)=O,0.01846,0.2624952807164706,-0.5808785001712407,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49907,39984
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,acetone,CC(C)=O,0.01932,0.2738718023958413,-0.56245268002895,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49908,39985
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,acetone,CC(C)=O,0.02114,0.2982185305264403,-0.5254653741112508,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49909,39986
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,acetone,CC(C)=O,0.02199,0.3093654760824508,-0.50952815341449,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49910,39987
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,acetone,CC(C)=O,0.02297,0.3223601727408603,-0.4916586201775172,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49911,39988
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,acetone,CC(C)=O,0.02502,0.3490977522064873,-0.4570529475406245,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49912,39989
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,acetone,CC(C)=O,0.02611,0.3635707695107236,-0.4394110406054509,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49913,39990
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,acetone,CC(C)=O,0.02713,0.3768334997348591,-0.4238504962631885,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49914,39991
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,acetone,CC(C)=O,0.02933,0.4052736261568026,-0.392251657761523,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49915,39992
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,acetone,CC(C)=O,0.03046,0.4198223625953963,-0.3769344316585379,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49916,39993
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,acetone,CC(C)=O,0.03167,0.4355310098505622,-0.3609809177457965,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49917,39994
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,acetone,CC(C)=O,0.034,0.4651015296378185,-0.3324522321673236,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49918,39995
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,acetone,CC(C)=O,0.03526,0.4811576406275171,-0.3177126133593758,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49919,39996
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,acetone,CC(C)=O,0.0366,0.4980261560725871,-0.3027478477228291,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49920,39997
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,acetone,CC(C)=O,0.03917,0.530632056965261,-0.2752065166179706,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,49921,39998
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,283.15,acetone,CC(C)=O,0.0770991,1.153571356269123,0.0620444637686417,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,49923,39999
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,288.15,acetone,CC(C)=O,0.0971571,1.4755388200601702,0.1689506398719934,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,49924,40000
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,293.15,acetone,CC(C)=O,0.120461,1.86314569250758,0.2702468167739308,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,49925,40001
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,298.15,acetone,CC(C)=O,0.1474556,2.337215651673974,0.3686987859956144,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,49926,40002
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,303.15,acetone,CC(C)=O,0.1802957,2.9500952771611604,0.4698360423094011,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.6b00268,49927,40003
On1nnc2ccccc21,278.15,acetone,CC(C)=O,0.01389,0.1958142975768129,-0.7081556009291136,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50049,40112
On1nnc2ccccc21,280.65,acetone,CC(C)=O,0.01486,0.209038272386953,-0.6797741925263947,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50050,40113
On1nnc2ccccc21,283.15,acetone,CC(C)=O,0.01596,0.2239599487972861,-0.6498296404673675,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50051,40114
On1nnc2ccccc21,285.65,acetone,CC(C)=O,0.01712,0.2396586866374416,-0.620406825005861,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50052,40115
On1nnc2ccccc21,288.15,acetone,CC(C)=O,0.01842,0.2573073598325788,-0.5895477913684972,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50053,40116
On1nnc2ccccc21,290.65,acetone,CC(C)=O,0.01983,0.276359041433546,-0.5585263223597009,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50054,40117
On1nnc2ccccc21,293.15,acetone,CC(C)=O,0.02138,0.2972001797887877,-0.5269509321885323,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50055,40118
On1nnc2ccccc21,295.65,acetone,CC(C)=O,0.02294,0.3183934857562487,-0.4970358263899466,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50056,40119
On1nnc2ccccc21,298.15,acetone,CC(C)=O,0.02464,0.3413738765608844,-0.466769716084613,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50057,40120
On1nnc2ccccc21,300.65,acetone,CC(C)=O,0.02659,0.3677316290548748,-0.4344690143159517,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50058,40121
On1nnc2ccccc21,303.15,acetone,CC(C)=O,0.02855,0.3941790573141174,-0.4043064534572013,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50059,40122
On1nnc2ccccc21,305.65,acetone,CC(C)=O,0.0306,0.4218128557558148,-0.374880188231597,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50060,40123
On1nnc2ccccc21,308.15,acetone,CC(C)=O,0.03302,0.4547303938871453,-0.3422460168608152,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50061,40124
On1nnc2ccccc21,310.65,acetone,CC(C)=O,0.03549,0.4880561113421688,-0.3115302447075537,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50062,40125
On1nnc2ccccc21,313.15,acetone,CC(C)=O,0.03833,0.5266944333834397,-0.2784412716627023,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,50063,40126
O=C(O)c1ccccc1O,298.15,acetone,CC(C)=O,0.17501,2.866610596198228,0.457368701872792,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,50120,40165
O=C(O)c1ccccc1O,303.15,acetone,CC(C)=O,0.19589,3.2674179436278177,0.5142046897255366,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,50121,40166
O=C(O)c1ccccc1O,308.15,acetone,CC(C)=O,0.20314,3.394750234028064,0.5308078269306148,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,50122,40167
O=C(O)c1ccccc1O,313.15,acetone,CC(C)=O,0.21814,3.6868230228609127,0.5666522908364815,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,50123,40168
O=C(O)c1ccccc1O,318.15,acetone,CC(C)=O,0.23071,3.931461625853569,0.5945540409684835,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,50124,40169
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,acetone,CC(C)=O,0.00607,0.0830784424819536,-1.0805116540222732,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,50134,40179
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,acetone,CC(C)=O,0.00796,0.108427240614909,-0.9648615945272594,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,50135,40180
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,acetone,CC(C)=O,0.01029,0.1394489674722794,-0.8555846970505062,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,50136,40181
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,acetone,CC(C)=O,0.01308,0.1764900393008317,-0.7532798001841118,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,50137,40182
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,acetone,CC(C)=O,0.01626,0.2184168743255319,-0.6607138121972941,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,50138,40183
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,acetone,CC(C)=O,0.02013,0.2693103363897065,-0.5697469776287255,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,50139,40184
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,acetone,CC(C)=O,0.02512,0.3353937309677501,-0.4744450592956984,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,50140,40185
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,acetone,CC(C)=O,1.768e-06,2.4413680311858173e-05,-4.612366746651944,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50413,40403
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,acetone,CC(C)=O,2.509e-06,3.4402502466016426e-05,-4.46340996534552,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50414,40404
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,acetone,CC(C)=O,3.402e-06,4.627977521239031e-05,-4.334608759146726,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50415,40405
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,acetone,CC(C)=O,4.572e-06,6.178210891408295e-05,-4.209137271267378,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50416,40406
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,acetone,CC(C)=O,5.971e-06,8.008617484096643e-05,-4.09644244906554,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50417,40407
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,acetone,CC(C)=O,8.128e-06,0.0001082384665391,-3.965618369203466,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50418,40408
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,acetone,CC(C)=O,1.061e-05,0.0001402057965145,-3.853234031003847,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50419,40409
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,acetone,CC(C)=O,1.386e-05,0.000181696666043,-3.740653041499803,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50420,40410
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,acetone,CC(C)=O,1.788e-05,0.0002327350248042,-3.633138253865806,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,50421,40411
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,acetone,CC(C)=O,0.0001744,0.0024086430982915,-2.6182275470027494,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50451,40441
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,acetone,CC(C)=O,0.000209,0.0028663244405959,-2.5426746531620497,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50452,40442
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,acetone,CC(C)=O,0.0002557,0.0034793430082275,-2.4585027545702114,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50453,40443
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,acetone,CC(C)=O,0.0003082,0.0041660168865146,-2.3802789740173527,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50454,40444
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,acetone,CC(C)=O,0.0003715,0.0049845743123387,-2.302371924954388,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50455,40445
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,acetone,CC(C)=O,0.0004426,0.0058965512391983,-2.229401923223713,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50456,40446
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,acetone,CC(C)=O,0.0005264,0.0069597001763052,-2.157409469380948,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50457,40447
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,acetone,CC(C)=O,0.0006203,0.0081367124144875,-2.089551033519968,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50458,40448
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,acetone,CC(C)=O,0.000741,0.0096522065274878,-2.015373394099687,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,50459,40449
Cc1cccc(C(=O)O)c1N,278.15,acetone,CC(C)=O,0.07453,1.1195314343443867,0.0490362922613194,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50488,40470
Cc1cccc(C(=O)O)c1N,283.15,acetone,CC(C)=O,0.08286,1.2475544759362218,0.0960595186897761,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50489,40471
Cc1cccc(C(=O)O)c1N,288.15,acetone,CC(C)=O,0.09183,1.3864548025786485,0.1419057164594043,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50490,40472
Cc1cccc(C(=O)O)c1N,293.15,acetone,CC(C)=O,0.101,1.5283299932278591,0.1842171361537963,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50491,40473
Cc1cccc(C(=O)O)c1N,298.15,acetone,CC(C)=O,0.1105,1.6786913284307126,0.2249708470116538,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50492,40474
Cc1cccc(C(=O)O)c1N,303.15,acetone,CC(C)=O,0.1206,1.839368450725742,0.264668733093032,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50493,40475
Cc1cccc(C(=O)O)c1N,308.15,acetone,CC(C)=O,0.1317,2.019809357222196,0.3053103798358995,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50494,40476
Cc1cccc(C(=O)O)c1N,313.15,acetone,CC(C)=O,0.1429,2.203163413334498,0.3430467108944793,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50495,40477
Cc1cccc(C(=O)O)c1N,318.15,acetone,CC(C)=O,0.1544,2.39364659647998,0.3790600305615231,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,50496,40478
O=C(O)c1cccnc1Cl,273.15,acetone,CC(C)=O,0.008934,0.1262639534514812,-0.8987206165983798,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50805,40763
O=C(O)c1cccnc1Cl,278.15,acetone,CC(C)=O,0.01032,0.1449614150262109,-0.838747580324852,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50806,40764
O=C(O)c1cccnc1Cl,283.15,acetone,CC(C)=O,0.01181,0.165028771879292,-0.7824403322764674,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50807,40765
O=C(O)c1cccnc1Cl,288.15,acetone,CC(C)=O,0.01328,0.1845408121785688,-0.7339075723565825,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50808,40766
O=C(O)c1cccnc1Cl,293.15,acetone,CC(C)=O,0.0149,0.2057602142445859,-0.6866385965533399,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50809,40767
O=C(O)c1cccnc1Cl,298.15,acetone,CC(C)=O,0.0166,0.2281037397100406,-0.6418675945036195,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50810,40768
O=C(O)c1cccnc1Cl,303.15,acetone,CC(C)=O,0.01837,0.2509973985630809,-0.6003307796964668,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50811,40769
O=C(O)c1cccnc1Cl,308.15,acetone,CC(C)=O,0.02052,0.2789820041128249,-0.5544238102266308,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50812,40770
O=C(O)c1cccnc1Cl,313.15,acetone,CC(C)=O,0.0226,0.3055498547900491,-0.5149179183388376,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,50813,40771
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,acetone,CC(C)=O,0.001264,0.0177268831483609,-1.7513676180630835,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,50833,40786
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,acetone,CC(C)=O,0.001525,0.0212324526652456,-1.672999835440326,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,50834,40787
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,acetone,CC(C)=O,0.001813,0.0250804959109069,-1.6006638805510045,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,50835,40788
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,acetone,CC(C)=O,0.004034,0.0535226192212312,-1.27146264177435,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,50841,40789
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,acetone,CC(C)=O,0.0084,0.1102628552670882,-0.9575707656143652,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,50956,40890
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,281.95,acetone,CC(C)=O,0.00648,0.09021849540079,-1.0447044200290767,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51013,40937
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,286.4,acetone,CC(C)=O,0.0071,0.0982819040787597,-1.0075264382431564,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51014,40938
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,291.85,acetone,CC(C)=O,0.00776,0.1066451144523802,-0.9720590353385282,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51015,40939
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,296.4,acetone,CC(C)=O,0.00853,0.116542787444591,-0.9335145987623672,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51016,40940
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,300.8,acetone,CC(C)=O,0.00941,0.1278522184219258,-0.8932917319314099,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51017,40941
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,305.05,acetone,CC(C)=O,0.01021,0.1379653985719226,-0.8602298200735353,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51018,40942
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,310.25,acetone,CC(C)=O,0.0117,0.1571183523832405,-0.8037730837489453,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51019,40943
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,313.65,acetone,CC(C)=O,0.01286,0.1720214334348088,-0.7644174377288538,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51020,40944
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,317.05,acetone,CC(C)=O,0.0143,0.1905859233619422,-0.7199091794164445,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,51021,40945
O=C(O)c1ccccc1O,298.2,acetone,CC(C)=O,0.137,2.1447717220447435,0.3313810750139472,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,51317,41229
O=C(O)c1ccccc1O,308.2,acetone,CC(C)=O,0.139,2.149157723293144,0.3322682888475741,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,51318,41230
O=C(O)c1ccccc1O,318.2,acetone,CC(C)=O,0.156,2.423974012715707,0.3845279594733464,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,51319,41231
O=C(O)c1ccccc1O,328.2,acetone,CC(C)=O,0.196,3.148733478818283,0.4981359017997374,Salicylic acid,69-72-7,338.0,Yes,10.1021/je300980k,51320,41232
CC1(C)COP(=O)(C(C)(C)O)OC1,278.15,acetone,CC(C)=O,0.0024,0.0334443159450449,-1.4756776824839732,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51372,41284
CC1(C)COP(=O)(C(C)(C)O)OC1,283.65,acetone,CC(C)=O,0.00286,0.0395775134771779,-1.4025514945425266,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51373,41285
CC1(C)COP(=O)(C(C)(C)O)OC1,288.25,acetone,CC(C)=O,0.00329,0.0452468449796519,-1.3444116983526568,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51374,41286
CC1(C)COP(=O)(C(C)(C)O)OC1,293.75,acetone,CC(C)=O,0.00415,0.05666955684039,-1.246650183556241,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51375,41287
CC1(C)COP(=O)(C(C)(C)O)OC1,298.65,acetone,CC(C)=O,0.00505,0.0685290627657366,-1.1641252077485211,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51376,41288
CC1(C)COP(=O)(C(C)(C)O)OC1,303.15,acetone,CC(C)=O,0.00596,0.0804174477630172,-1.0946497143719676,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51377,41289
CC1(C)COP(=O)(C(C)(C)O)OC1,308.05,acetone,CC(C)=O,0.007,0.0938647126151707,-1.0274976451865403,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51378,41290
CC1(C)COP(=O)(C(C)(C)O)OC1,312.95,acetone,CC(C)=O,0.00821,0.1094207265562999,-0.960900405822996,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51379,41291
CC1(C)COP(=O)(C(C)(C)O)OC1,317.75,acetone,CC(C)=O,0.00998,0.1322901397638454,-0.8784725247145149,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51380,41292
CC1(C)COP(=O)(C(C)(C)O)OC1,322.55,acetone,CC(C)=O,0.0118,0.1555679042525561,-0.8080799988875292,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,51381,41293
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,288.2,acetone,CC(C)=O,0.0064903,0.0895540555048562,-1.0479147421041797,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51424,41326
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,293.2,acetone,CC(C)=O,0.007095,0.0972496739245475,-1.012111846177135,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51425,41327
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,298.2,acetone,CC(C)=O,0.0082268,0.1120701296853624,-0.9505101255090712,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51426,41328
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,303.2,acetone,CC(C)=O,0.0090305,0.1222157912941721,-0.9128726760178336,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51427,41329
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,308.2,acetone,CC(C)=O,0.0097858,0.1315599881162138,-0.8808761744191106,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51428,41330
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,313.2,acetone,CC(C)=O,0.0105405,0.1407591432761339,-0.8515233851416187,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51429,41331
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,318.2,acetone,CC(C)=O,0.0115761,0.1535906716140364,-0.8136351605387135,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51430,41332
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,323.2,acetone,CC(C)=O,0.0119538,0.1574643162848256,-0.8028178482008059,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51431,41333
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,328.2,acetone,CC(C)=O,0.0123739,0.161826604835853,-0.7909500773865072,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,51432,41334
C[N+](C)(C)C[C@H](O)CC(=O)[O-],278.15,acetone,CC(C)=O,7.1e-05,0.0009870898836572,-3.005643299003112,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51463,41354
C[N+](C)(C)C[C@H](O)CC(=O)[O-],283.15,acetone,CC(C)=O,8.1e-05,0.001118588687712,-2.951329577005857,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51464,41355
C[N+](C)(C)C[C@H](O)CC(=O)[O-],288.15,acetone,CC(C)=O,9.1e-05,0.0012478695823027,-2.9038308013891,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51465,41356
C[N+](C)(C)C[C@H](O)CC(=O)[O-],293.15,acetone,CC(C)=O,0.000106,0.0014421397814173,-2.840992642975727,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51466,41357
C[N+](C)(C)C[C@H](O)CC(=O)[O-],298.15,acetone,CC(C)=O,0.000117,0.0015812159940068,-2.801008801416227,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51467,41358
C[N+](C)(C)C[C@H](O)CC(=O)[O-],303.15,acetone,CC(C)=O,0.000131,0.001757260222975,-2.75516392146773,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51468,41359
C[N+](C)(C)C[C@H](O)CC(=O)[O-],308.15,acetone,CC(C)=O,0.000143,0.0019045507598495,-2.720207448086364,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51469,41360
C[N+](C)(C)C[C@H](O)CC(=O)[O-],313.15,acetone,CC(C)=O,0.000157,0.0020749795420213,-2.6829861807981703,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51470,41361
C[N+](C)(C)C[C@H](O)CC(=O)[O-],318.15,acetone,CC(C)=O,0.000175,0.0022945195677838,-2.6393082342672867,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51471,41362
C[N+](C)(C)C[C@H](O)CC(=O)[O-],323.15,acetone,CC(C)=O,0.000195,0.0025386672091718,-2.5953942265358765,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51472,41363
C[N+](C)(C)C[C@H](O)CC(=O)[O-],328.15,acetone,CC(C)=O,0.00022,0.0028424145426254,-2.54631258353526,L-carnitine,541-15-1,10917.0,Yes,10.1021/je500078n,51473,41364
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,278.35,acetone,CC(C)=O,0.0002837,0.0039455991666169,-2.403887036815328,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51613,41487
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,283.15,acetone,CC(C)=O,0.000364,0.0050281673128812,-2.298590279543728,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51614,41488
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,288.35,acetone,CC(C)=O,0.000444,0.0060879951074999,-2.215525705249741,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51615,41489
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,293.6,acetone,CC(C)=O,0.00053,0.0072126795498657,-2.1419033625300963,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51616,41490
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,298.25,acetone,CC(C)=O,0.000678,0.0091656593061064,-2.0378362898173803,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51617,41491
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,302.95,acetone,CC(C)=O,0.000861,0.0115614788532794,-1.9369866108341065,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51618,41492
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,308.4,acetone,CC(C)=O,0.001047,0.0139485480105293,-1.855470998400046,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51619,41493
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,312.75,acetone,CC(C)=O,0.001291,0.0170920276507677,-1.7672064132708163,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51620,41494
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,318.55,acetone,CC(C)=O,0.001579,0.0207292970089399,-1.6834154258518723,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51621,41495
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,323.1,acetone,CC(C)=O,0.001921,0.0250542818398678,-1.6011180414328814,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,51622,41496
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,278.15,acetone,CC(C)=O,0.000523,0.0072743869768406,-2.138203599426998,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51697,41557
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,283.15,acetone,CC(C)=O,0.00053,0.007322448594978,-2.1353436684679026,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51698,41558
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,288.15,acetone,CC(C)=O,0.000536,0.0073533615119632,-2.133514082363446,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51699,41559
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,293.15,acetone,CC(C)=O,0.000549,0.0074725063315958,-2.126533708302601,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51700,41560
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,297.15,acetone,CC(C)=O,0.000563,0.0076224108004485,-2.1179076491665354,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51701,41561
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.15,acetone,CC(C)=O,0.000576,0.0077300196104273,-2.111819404310705,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51702,41562
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.15,acetone,CC(C)=O,0.000609,0.0081147709244185,-2.0907237355623525,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51703,41563
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.15,acetone,CC(C)=O,0.000635,0.0083964473115467,-2.0759044329098204,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51704,41564
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.15,acetone,CC(C)=O,0.000668,0.0087628298099824,-2.0573556230098844,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51705,41565
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,323.15,acetone,CC(C)=O,0.000701,0.0091308042348727,-2.039490968425725,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,51706,41566
c1cc2c3c(cccc3c1)CC2,283.0,acetone,CC(C)=O,0.04168,0.600704415047675,-0.2213391760702971,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51851,41690
c1cc2c3c(cccc3c1)CC2,288.0,acetone,CC(C)=O,0.04911,0.7082029704797559,-0.1498422559734724,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51852,41691
c1cc2c3c(cccc3c1)CC2,293.0,acetone,CC(C)=O,0.05867,0.8484847585018745,-0.071355954593192,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51853,41692
c1cc2c3c(cccc3c1)CC2,298.0,acetone,CC(C)=O,0.0692,1.0047276523976687,0.0020483551991689,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51854,41693
c1cc2c3c(cccc3c1)CC2,303.0,acetone,CC(C)=O,0.07881,1.147720660783683,0.059836199697602,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51855,41694
c1cc2c3c(cccc3c1)CC2,308.1,acetone,CC(C)=O,0.09545,1.4049621121680669,0.1476646127121285,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51856,41695
c1cc2c3c(cccc3c1)CC2,313.0,acetone,CC(C)=O,0.1132,1.6871914347121515,0.2271643619740267,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51857,41696
c1cc2c3c(cccc3c1)CC2,318.0,acetone,CC(C)=O,0.1358,2.061401052881505,0.3141624935303546,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51858,41697
c1cc2c3c(cccc3c1)CC2,323.0,acetone,CC(C)=O,0.1726,2.715881829034469,0.4339108693953745,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,51859,41698
Clc1ccc2c(Cl)ccnc2c1,299.2,acetone,CC(C)=O,0.0590829,0.8471192027707084,-0.0720554734201566,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,51879,41707
Clc1ccc2c(Cl)ccnc2c1,303.2,acetone,CC(C)=O,0.0614226,0.8776753849982954,-0.0566660815560415,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,51880,41708
Clc1ccc2c(Cl)ccnc2c1,309.1,acetone,CC(C)=O,0.0657624,0.9358256790364532,-0.0288050419491154,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,51881,41709
Clc1ccc2c(Cl)ccnc2c1,313.3,acetone,CC(C)=O,0.072505,1.0327725651631514,0.0140046927009396,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,51882,41710
Clc1ccc2c(Cl)ccnc2c1,318.1,acetone,CC(C)=O,0.0818016,1.1685213944548445,0.0676366682974564,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,51883,41711
Clc1ccc2c(Cl)ccnc2c1,323.2,acetone,CC(C)=O,0.095369,1.3721107957762564,0.1373891813790915,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,51884,41712
Clc1ccc2c(Cl)ccnc2c1,328.3,acetone,CC(C)=O,0.1133982,1.651759531096158,0.217946821483398,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,51885,41713
Nc1ccccn1,288.15,acetone,CC(C)=O,0.4205,9.949490542336058,0.9978008435279644,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51911,41739
Nc1ccccn1,290.15,acetone,CC(C)=O,0.4387,10.684144125758834,1.0287397378854246,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51912,41740
Nc1ccccn1,292.15,acetone,CC(C)=O,0.4624,11.723714521929962,1.0690652346162772,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51913,41741
Nc1ccccn1,294.15,acetone,CC(C)=O,0.4839,12.742782981672908,1.1052642868371167,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51914,41742
Nc1ccccn1,296.15,acetone,CC(C)=O,0.5048,13.813807451481477,1.1403133981489255,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51915,41743
Nc1ccccn1,298.15,acetone,CC(C)=O,0.5277,15.098147713930246,1.1789236700108918,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51916,41744
Nc1ccccn1,300.15,acetone,CC(C)=O,0.5501,16.472272192115106,1.2167535100643778,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51917,41745
Nc1ccccn1,302.15,acetone,CC(C)=O,0.574,18.098855555751527,1.257651114010851,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51918,41746
Nc1ccccn1,304.15,acetone,CC(C)=O,0.5981,19.930665545592,1.2995218013573866,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51919,41747
Nc1ccccn1,306.15,acetone,CC(C)=O,0.6232,22.08492555749964,1.3440959397039136,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51920,41748
Nc1ccccn1,308.15,acetone,CC(C)=O,0.6489,24.611685146564163,1.3911413505901975,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51921,41749
Nc1ccccn1,310.15,acetone,CC(C)=O,0.6761,27.707328476508096,1.442594653395251,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51922,41750
Nc1ccccn1,312.15,acetone,CC(C)=O,0.7028,31.295324544497955,1.4954794597127292,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51923,41751
Nc1ccccn1,313.15,acetone,CC(C)=O,0.7166,33.4135742901068,1.523922935124565,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,51924,41752
O=C1OC(=O)c2cc(Cl)ccc21,283.15,acetone,CC(C)=O,0.2012,3.4780846285494715,0.5413401450229037,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51951,41778
O=C1OC(=O)c2cc(Cl)ccc21,288.15,acetone,CC(C)=O,0.2223,3.9193644349677,0.5932156474375145,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51952,41779
O=C1OC(=O)c2cc(Cl)ccc21,293.15,acetone,CC(C)=O,0.2456,4.4287599069846255,0.6462821368442407,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51953,41780
O=C1OC(=O)c2cc(Cl)ccc21,298.15,acetone,CC(C)=O,0.287,5.439348540872192,0.7355468882925947,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51954,41781
O=C1OC(=O)c2cc(Cl)ccc21,303.15,acetone,CC(C)=O,0.3155,6.182068283028158,0.7911337976827313,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51955,41782
O=C1OC(=O)c2cc(Cl)ccc21,308.15,acetone,CC(C)=O,0.369,7.787380813610823,0.891391412811721,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51956,41783
O=C1OC(=O)c2cc(Cl)ccc21,313.15,acetone,CC(C)=O,0.4274,9.863456903449626,0.9940291513483852,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51957,41784
O=C1OC(=O)c2cc(Cl)ccc21,318.15,acetone,CC(C)=O,0.4735,11.789606682599103,1.0714993166789624,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51958,41785
O=C1OC(=O)c2cc(Cl)ccc21,323.15,acetone,CC(C)=O,0.5219,14.2087220786936,1.152555019579208,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,51959,41786
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.1,n-butanol,CCCCO,0.0021,0.0233123514110807,-1.6324139189567652,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52359,42104
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.03,n-butanol,CCCCO,0.003,0.0331808935103747,-1.479111923272464,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52360,42105
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.02,n-butanol,CCCCO,0.0045,0.0496144080199107,-1.3043921861128007,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52361,42106
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,293.53,n-butanol,CCCCO,0.007,0.0769728994410551,-1.1136621539818434,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52362,42107
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,298.0,n-butanol,CCCCO,0.0106,0.1164906670387182,-0.9337088679079087,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52363,42108
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,303.15,n-butanol,CCCCO,0.016,0.1759439841204397,-0.7546255779789028,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52364,42109
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,308.25,n-butanol,CCCCO,0.0239,0.2636517949296956,-0.5789692676649323,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52365,42110
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.35,n-butanol,CCCCO,0.0351,0.3901650275352336,-0.4087516612079039,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52366,42111
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,317.4,n-butanol,CCCCO,0.051,0.5736142214410301,-0.2413800898772158,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52367,42112
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,322.49,n-butanol,CCCCO,0.077,0.8860746138475051,-0.0525297058580216,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,52368,42113
O=C(O)c1ccccc1O,278.15,n-butanol,CCCCO,0.1063,1.31757443686553,0.1197751602084968,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52465,42190
O=C(O)c1ccccc1O,283.15,n-butanol,CCCCO,0.1158,1.4440643927090593,0.1595865594210879,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52466,42191
O=C(O)c1ccccc1O,288.15,n-butanol,CCCCO,0.1255,1.5749529479395992,0.1972675836777253,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52467,42192
O=C(O)c1ccccc1O,293.15,n-butanol,CCCCO,0.1367,1.729578896007252,0.237940377462893,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52468,42193
O=C(O)c1ccccc1O,298.15,n-butanol,CCCCO,0.1484,1.894456551396136,0.2774846493548573,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52469,42194
O=C(O)c1ccccc1O,303.15,n-butanol,CCCCO,0.1597,2.056459166057485,0.3131200903917662,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52470,42195
O=C(O)c1ccccc1O,308.15,n-butanol,CCCCO,0.1736,2.262184512214259,0.3545280247134192,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52471,42196
O=C(O)c1ccccc1O,313.15,n-butanol,CCCCO,0.1863,2.4537979265408,0.3898387951466005,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52472,42197
O=C(O)c1ccccc1O,318.15,n-butanol,CCCCO,0.2012,2.686531797787781,0.4291919852442045,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,52473,42198
C/C=C/C=C/C(=O)O,285.15,n-butanol,CCCCO,0.06187,0.7258046203975819,-0.1391802714526474,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52593,42215
C/C=C/C=C/C(=O)O,289.15,n-butanol,CCCCO,0.07377,0.8732478570018573,-0.0588624714714895,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52594,42216
C/C=C/C=C/C(=O)O,293.15,n-butanol,CCCCO,0.08437,1.0064718655149971,0.0028016393117436,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52595,42217
C/C=C/C=C/C(=O)O,298.15,n-butanol,CCCCO,0.0973,1.1718062201471264,0.0688557989867428,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52596,42218
C/C=C/C=C/C(=O)O,303.15,n-butanol,CCCCO,0.10791,1.3088882204439616,0.116902559219045,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52597,42219
C/C=C/C=C/C(=O)O,308.15,n-butanol,CCCCO,0.12066,1.477661997497374,0.1695751042825848,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52598,42220
C/C=C/C=C/C(=O)O,312.65,n-butanol,CCCCO,0.13536,1.6786247952191382,0.2249536338535301,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52599,42221
C/C=C/C=C/C(=O)O,318.15,n-butanol,CCCCO,0.154,1.9415671832552177,0.2881524228564193,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52600,42222
C/C=C/C=C/C(=O)O,323.15,n-butanol,CCCCO,0.17338,2.226367198256594,0.3475967947807565,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,52601,42223
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,n-butanol,CCCCO,0.0001412,0.001557001951136,-2.8077108432012485,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,52602,42224
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,n-butanol,CCCCO,0.0002108,0.0023029587218956,-2.637713846236196,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,52603,42225
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,n-butanol,CCCCO,0.0002531,0.0027391665230541,-2.562381564735737,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,52604,42226
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,n-butanol,CCCCO,0.000353,0.0037844044167577,-2.4220024593259084,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,52605,42227
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,n-butanol,CCCCO,0.000479,0.005086584463054,-2.293573739619248,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,52606,42228
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,273.15,n-butanol,CCCCO,0.004541,0.0507659705647206,-1.2944273063798113,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52707,42324
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,278.15,n-butanol,CCCCO,0.0054,0.060142151255768,-1.2208210414533314,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52708,42325
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,283.15,n-butanol,CCCCO,0.006417,0.071212527091406,-1.1474436023164336,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52709,42326
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,288.15,n-butanol,CCCCO,0.007692,0.0850700042661996,-1.0702235454155409,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52710,42327
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,293.15,n-butanol,CCCCO,0.009105,0.1003658384329958,-0.9984140830541012,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52711,42328
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,298.15,n-butanol,CCCCO,0.010731,0.1179267136550816,-0.9283878040749388,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52712,42329
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,303.15,n-butanol,CCCCO,0.012613,0.1382230680677718,-0.8594194714443508,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52713,42330
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,308.15,n-butanol,CCCCO,0.014732,0.1610185623623839,-0.7931240552298501,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52714,42331
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,313.15,n-butanol,CCCCO,0.01707,0.1861234898293803,-0.730198813008351,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52715,42332
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,318.15,n-butanol,CCCCO,0.019704,0.2143873881408377,-0.668800766656246,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,52716,42333
Cc1ccc(S(C)(=O)=O)cc1,278.15,n-butanol,CCCCO,0.004083,0.0454140138254834,-1.3428101121659195,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52856,42473
Cc1ccc(S(C)(=O)=O)cc1,283.15,n-butanol,CCCCO,0.0059889999999999,0.0664341883184656,-1.1776083667627415,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52857,42474
Cc1ccc(S(C)(=O)=O)cc1,288.15,n-butanol,CCCCO,0.008694,0.0962488552185756,-1.0166044272762125,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52858,42475
Cc1ccc(S(C)(=O)=O)cc1,293.15,n-butanol,CCCCO,0.0125099999999999,0.1383751826508916,-0.8589417928577774,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52859,42476
Cc1ccc(S(C)(=O)=O)cc1,298.15,n-butanol,CCCCO,0.01782,0.1972436426911297,-0.7049969855261733,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52860,42477
Cc1ccc(S(C)(=O)=O)cc1,303.15,n-butanol,CCCCO,0.0252,0.2797271097557011,-0.5532654419346287,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52861,42478
Cc1ccc(S(C)(=O)=O)cc1,308.15,n-butanol,CCCCO,0.03533,0.3943968858359159,-0.4040665229134252,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52862,42479
Cc1ccc(S(C)(=O)=O)cc1,313.15,n-butanol,CCCCO,0.04922,0.5548196422804736,-0.2558481719985064,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52863,42480
Cc1ccc(S(C)(=O)=O)cc1,318.15,n-butanol,CCCCO,0.06809,0.779312114079067,-0.1082885727832717,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,52864,42481
O=Cc1cccc([N+](=O)[O-])c1,273.15,n-butanol,CCCCO,0.0206,0.2340731986257032,-0.6306483101620305,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52944,42561
O=Cc1cccc([N+](=O)[O-])c1,275.65,n-butanol,CCCCO,0.02353,0.2675489786450059,-0.5725967025842682,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52945,42562
O=Cc1cccc([N+](=O)[O-])c1,278.15,n-butanol,CCCCO,0.02736,0.3116001231399768,-0.5064023793723811,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52946,42563
O=Cc1cccc([N+](=O)[O-])c1,280.65,n-butanol,CCCCO,0.03142,0.3585051319518143,-0.4455046230857153,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52947,42564
O=Cc1cccc([N+](=O)[O-])c1,283.15,n-butanol,CCCCO,0.03568,0.4079737140487797,-0.3893678178202252,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52948,42565
O=Cc1cccc([N+](=O)[O-])c1,285.65,n-butanol,CCCCO,0.04095,0.4696911420065547,-0.3281876301807051,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52949,42566
O=Cc1cccc([N+](=O)[O-])c1,288.15,n-butanol,CCCCO,0.04661,0.5365277413893438,-0.2704078177412075,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52950,42567
O=Cc1cccc([N+](=O)[O-])c1,290.65,n-butanol,CCCCO,0.05294,0.6120285619676001,-0.2132283098552944,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52951,42568
O=Cc1cccc([N+](=O)[O-])c1,293.15,n-butanol,CCCCO,0.05964,0.6927508882063605,-0.1594229087173309,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52952,42569
O=Cc1cccc([N+](=O)[O-])c1,295.65,n-butanol,CCCCO,0.06769,0.7911983583177172,-0.1017146225411805,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52953,42570
O=Cc1cccc([N+](=O)[O-])c1,298.15,n-butanol,CCCCO,0.07643,0.8996642087385999,-0.0459195566759889,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52954,42571
O=Cc1cccc([N+](=O)[O-])c1,300.65,n-butanol,CCCCO,0.08598,1.0202561948932078,0.0087092404458164,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52955,42572
O=Cc1cccc([N+](=O)[O-])c1,303.15,n-butanol,CCCCO,0.0973,1.1663232566495016,0.0668189356051228,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,52956,42573
S=c1[nH]c2ccccc2s1,273.15,n-butanol,CCCCO,0.01985,0.2253785269180699,-0.6470874640007852,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53046,42663
S=c1[nH]c2ccccc2s1,275.65,n-butanol,CCCCO,0.0211,0.2393229800661798,-0.6210155979316136,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53047,42664
S=c1[nH]c2ccccc2s1,278.15,n-butanol,CCCCO,0.02242,0.2540486865877581,-0.5950830460170731,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53048,42665
S=c1[nH]c2ccccc2s1,280.65,n-butanol,CCCCO,0.02375,0.2688606600186918,-0.5704727395643412,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53049,42666
S=c1[nH]c2ccccc2s1,283.15,n-butanol,CCCCO,0.02524,0.2855092359963559,-0.544379838110347,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53050,42667
S=c1[nH]c2ccccc2s1,285.65,n-butanol,CCCCO,0.02651,0.2995559473597237,-0.5235220535402517,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53051,42668
S=c1[nH]c2ccccc2s1,288.15,n-butanol,CCCCO,0.02812,0.3175311549259668,-0.4982136569904811,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53052,42669
S=c1[nH]c2ccccc2s1,290.65,n-butanol,CCCCO,0.02987,0.337109145818863,-0.472229464848402,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53053,42670
S=c1[nH]c2ccccc2s1,293.15,n-butanol,CCCCO,0.03141,0.354210604597302,-0.450738440748573,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53054,42671
S=c1[nH]c2ccccc2s1,295.65,n-butanol,CCCCO,0.03324,0.374682619599947,-0.4263364520540617,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53055,42672
S=c1[nH]c2ccccc2s1,298.15,n-butanol,CCCCO,0.03494,0.3935999064661808,-0.4049450134450313,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53056,42673
S=c1[nH]c2ccccc2s1,300.65,n-butanol,CCCCO,0.03681,0.41449696113066,-0.3824786491161768,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53057,42674
S=c1[nH]c2ccccc2s1,303.15,n-butanol,CCCCO,0.03862,0.4346770631841518,-0.3618332758325536,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53058,42675
S=c1[nH]c2ccccc2s1,305.65,n-butanol,CCCCO,0.04052,0.4558663581243011,-0.3411624565369571,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53059,42676
S=c1[nH]c2ccccc2s1,308.15,n-butanol,CCCCO,0.04251,0.4781074053088867,-0.320474529552737,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53060,42677
S=c1[nH]c2ccccc2s1,310.65,n-butanol,CCCCO,0.04505,0.5068096543707441,-0.2951551207025568,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53061,42678
S=c1[nH]c2ccccc2s1,313.15,n-butanol,CCCCO,0.04684,0.526673338730875,-0.2784586659507188,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53062,42679
S=c1[nH]c2ccccc2s1,315.65,n-butanol,CCCCO,0.04892,0.5499419567717402,-0.2596831453857028,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53063,42680
S=c1[nH]c2ccccc2s1,318.15,n-butanol,CCCCO,0.05131,0.5768723946350225,-0.2389202430569911,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,53064,42681
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,n-butanol,CCCCO,0.0106,0.1186772878761654,-0.925632387143486,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53141,42749
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,n-butanol,CCCCO,0.01167,0.1301959240809084,-0.8854026115963831,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53142,42750
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,n-butanol,CCCCO,0.01301,0.1446599183842432,-0.8396517842636696,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53143,42751
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,n-butanol,CCCCO,0.01453,0.1610481759156748,-0.7930441897778087,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53144,42752
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,n-butanol,CCCCO,0.01606,0.1774448199995795,-0.750936674132306,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53145,42753
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,n-butanol,CCCCO,0.01766,0.1945263368216384,-0.7110215914488888,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53146,42754
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,n-butanol,CCCCO,0.01946,0.2137204763111497,-0.670153866591539,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53147,42755
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,n-butanol,CCCCO,0.02167,0.2373907521187833,-0.624536203587034,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53148,42756
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,n-butanol,CCCCO,0.02368,0.2586971100395221,-0.5872084228524511,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,53149,42757
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,278.15,n-butanol,CCCCO,0.0001373,0.0015211212154304,-2.817836176417093,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53159,42758
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,283.15,n-butanol,CCCCO,0.000182,0.0020071459219573,-2.697421052626035,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53160,42759
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,288.15,n-butanol,CCCCO,0.0002808,0.0030824975646378,-2.51109725785138,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53161,42760
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,293.15,n-butanol,CCCCO,0.0003796,0.004147865802473,-2.382175302955181,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53162,42761
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,298.15,n-butanol,CCCCO,0.000493,0.0053622552170935,-2.2706525195702856,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53163,42762
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,303.15,n-butanol,CCCCO,0.0006497,0.0070346850335738,-2.152755342613463,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53164,42763
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,308.15,n-butanol,CCCCO,0.0008513,0.0091753178537625,-2.037378881872161,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53165,42764
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,313.15,n-butanol,CCCCO,0.001148,0.0123177390897812,-1.90946899922842,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53166,42765
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,318.15,n-butanol,CCCCO,0.001475,0.0157556071154629,-1.8025648573699933,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53167,42766
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,323.15,n-butanol,CCCCO,0.001866,0.0198438755589025,-1.7023735050913753,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,53168,42767
O=C1CCc2cc(O)ccc2N1,278.15,n-butanol,CCCCO,0.00181,0.0200862569373837,-1.697100986243003,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53266,42845
O=C1CCc2cc(O)ccc2N1,283.15,n-butanol,CCCCO,0.002015,0.0222627878258213,-1.6524204526894894,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53267,42846
O=C1CCc2cc(O)ccc2N1,288.15,n-butanol,CCCCO,0.002325,0.0255751117017395,-1.5921824607890898,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53268,42847
O=C1CCc2cc(O)ccc2N1,293.15,n-butanol,CCCCO,0.002688,0.0294395944855821,-1.5310681764638503,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53269,42848
O=C1CCc2cc(O)ccc2N1,298.15,n-butanol,CCCCO,0.003093,0.033729637649503,-1.4719883243212235,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53270,42849
O=C1CCc2cc(O)ccc2N1,303.15,n-butanol,CCCCO,0.003574,0.0388113755097285,-1.4110409652038396,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53271,42850
O=C1CCc2cc(O)ccc2N1,308.15,n-butanol,CCCCO,0.004095,0.0442796934625885,-1.3537953942966363,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53272,42851
O=C1CCc2cc(O)ccc2N1,313.15,n-butanol,CCCCO,0.004735,0.0509884145245897,-1.29252849212994,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53273,42852
O=C1CCc2cc(O)ccc2N1,318.15,n-butanol,CCCCO,0.005431,0.0582434308582586,-1.2347530506090922,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53274,42853
O=C1CCc2cc(O)ccc2N1,323.15,n-butanol,CCCCO,0.006226,0.0665005429479958,-1.1771748088569565,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,53275,42854
Cc1ncc([N+](=O)[O-])n1CCO,293.15,n-butanol,CCCCO,0.005326,0.0584862801142544,-1.2329460000630317,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,53413,42966
Cc1ncc([N+](=O)[O-])n1CCO,297.55,n-butanol,CCCCO,0.005757,0.0629862319417916,-1.200754371898348,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,53414,42967
Cc1ncc([N+](=O)[O-])n1CCO,302.55,n-butanol,CCCCO,0.0069199999999999,0.0754408190894882,-1.1223936049457837,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,53415,42968
Cc1ncc([N+](=O)[O-])n1CCO,307.55,n-butanol,CCCCO,0.009138,0.0993700066751997,-1.0027446810060785,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,53416,42969
Cc1ncc([N+](=O)[O-])n1CCO,312.35,n-butanol,CCCCO,0.011141,0.1208407278279595,-0.91778666761992,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,53417,42970
Cc1ncc([N+](=O)[O-])n1CCO,317.85,n-butanol,CCCCO,0.01322,0.1429350577061323,-0.8448612386617628,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,53418,42971
Cc1ncc([N+](=O)[O-])n1CCO,322.35,n-butanol,CCCCO,0.01635,0.1765701497476425,-0.7530827146634611,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,53419,42972
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,n-butanol,CCCCO,0.00564,0.0628302968974434,-1.2018308880698838,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,53584,43122
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,n-butanol,CCCCO,0.0296,0.3253441396251368,-0.4876570117405983,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,53592,43123
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,n-butanol,CCCCO,0.0156,0.1722772862017743,-0.7637719780800738,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,53655,43164
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,n-butanol,CCCCO,0.0169,0.1859967538967695,-0.7304946352284414,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,53656,43165
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,n-butanol,CCCCO,0.0183,0.2007336481167438,-0.6973798224971348,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,53657,43166
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,n-butanol,CCCCO,0.0200999999999999,0.2198284015573449,-0.6579161979780971,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,53658,43167
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,n-butanol,CCCCO,0.022,0.2399191740251839,-0.6199350424007563,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,53659,43168
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,n-butanol,CCCCO,0.00335,0.0365407253915385,-1.4372228354614387,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,53660,43169
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,n-butanol,CCCCO,0.00369,0.0400726656694161,-1.3971517669505784,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,53661,43170
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,n-butanol,CCCCO,0.00415,0.0448747505853258,-1.3479979522234895,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,53662,43171
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,n-butanol,CCCCO,0.00477,0.0513646605638458,-1.2893355775145188,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,53663,43172
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,n-butanol,CCCCO,0.00536,0.0574751350773754,-1.2405199993837837,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,53664,43173
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,298.15,n-butanol,CCCCO,0.0013335999999999,0.0145174904714632,-1.8381084503431844,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,53714,43206
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,303.15,n-butanol,CCCCO,0.001358,0.0147142957353954,-1.8322605195345392,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,53715,43207
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,308.15,n-butanol,CCCCO,0.0013834,0.0149182404467636,-1.826282397327468,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,53716,43208
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,313.15,n-butanol,CCCCO,0.001421,0.0152511258744843,-1.8166980944793396,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,53717,43209
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,318.15,n-butanol,CCCCO,0.0014541,0.0155320330749502,-1.808771693309284,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,53718,43210
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,323.15,n-butanol,CCCCO,0.0014912,0.0158521328473711,-1.7999122967568182,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,53719,43211
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,328.15,n-butanol,CCCCO,0.0015125,0.0160010288426087,-1.795852091950171,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,53720,43212
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,298.15,n-butanol,CCCCO,0.0002477,0.0026935187050289,-2.5696800041675294,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,53756,43248
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,303.15,n-butanol,CCCCO,0.000275,0.0029764711610062,-2.5262983209659287,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,53757,43249
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,308.15,n-butanol,CCCCO,0.0002988,0.0032186888244689,-2.4923210078898546,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,53758,43250
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,313.15,n-butanol,CCCCO,0.000335,0.0035915389137744,-2.4447194236909526,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,53759,43251
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,318.15,n-butanol,CCCCO,0.0003742,0.0039927157379829,-2.398731608368132,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,53760,43252
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,323.15,n-butanol,CCCCO,0.000425,0.0045131238262979,-2.345522750605672,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,53761,43253
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,328.15,n-butanol,CCCCO,0.0004653,0.0049173410876683,-2.308269666154714,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,53762,43254
NC(=O)Cc1ccccc1,273.75,n-butanol,CCCCO,0.00784307,0.0879244117307665,-1.0558905287026508,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53793,43285
NC(=O)Cc1ccccc1,279.15,n-butanol,CCCCO,0.0093099699999999,0.1040017961715394,-0.9829591601180274,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53794,43286
NC(=O)Cc1ccccc1,284.15,n-butanol,CCCCO,0.01099777,0.1224942100825279,-0.9118844385536105,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53795,43287
NC(=O)Cc1ccccc1,289.15,n-butanol,CCCCO,0.01306173,0.1451066450044204,-0.8383126990531471,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53796,43288
NC(=O)Cc1ccccc1,293.75,n-butanol,CCCCO,0.01534995,0.1701861184770271,-0.7690758667819256,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53797,43289
NC(=O)Cc1ccccc1,299.15,n-butanol,CCCCO,0.01851941,0.2049415716313092,-0.6883699376513633,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53798,43290
NC(=O)Cc1ccccc1,303.25,n-butanol,CCCCO,0.0212006699999999,0.2343428151791159,-0.6301483571678661,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53799,43291
NC(=O)Cc1ccccc1,308.95,n-butanol,CCCCO,0.02590596,0.28617754924346,-0.5433644398359392,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53800,43292
NC(=O)Cc1ccccc1,313.15,n-butanol,CCCCO,0.02958677,0.3267616670825312,-0.4857688969100684,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53801,43293
NC(=O)Cc1ccccc1,319.15,n-butanol,CCCCO,0.03551793,0.392406951144182,-0.4062633080789827,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53802,43294
NC(=O)Cc1ccccc1,324.95,n-butanol,CCCCO,0.04193113,0.4637518378583774,-0.3337143562552368,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,53803,43295
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,n-butanol,CCCCO,0.03713,0.4271603632726822,-0.3694090528207561,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53948,43417
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,n-butanol,CCCCO,0.04219,0.4856894489320227,-0.3136413309934509,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53949,43418
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,n-butanol,CCCCO,0.04849,0.5592712556625302,-0.2523775011222168,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53950,43419
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,n-butanol,CCCCO,0.05734,0.664410081143696,-0.1775637865880979,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53951,43420
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,n-butanol,CCCCO,0.0675399999999999,0.787439591230746,-0.1037827533497168,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53952,43421
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,n-butanol,CCCCO,0.07803,0.9157867484586824,-0.0382056450547824,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53953,43422
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,n-butanol,CCCCO,0.08726,1.0295246217849665,0.0126367375276082,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53954,43423
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,n-butanol,CCCCO,0.09939,1.1827587836151636,0.0728961819680618,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53955,43424
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,n-butanol,CCCCO,0.1167,1.4091742240348526,0.1489646906674438,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53956,43425
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,n-butanol,CCCCO,0.1348,1.6537775282721698,0.2184770863881175,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,53957,43426
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,n-butanol,CCCCO,0.00518,0.0576791571544214,-1.2389810944373494,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53984,43453
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,n-butanol,CCCCO,0.0067599999999999,0.0750448692538542,-1.124678994705311,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53985,43454
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,n-butanol,CCCCO,0.009,0.0996672617442127,-1.0014474733705867,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53986,43455
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,n-butanol,CCCCO,0.0118,0.1304279780035887,-0.8846292384410442,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53987,43456
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,n-butanol,CCCCO,0.01524,0.1682445359142248,-0.7740590314774461,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53988,43457
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,n-butanol,CCCCO,0.01988,0.2194758130283352,-0.6586133334952516,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53989,43458
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,n-butanol,CCCCO,0.0257299999999999,0.2843996573152035,-0.5460709312411666,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53990,43459
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,n-butanol,CCCCO,0.03278,0.3632234986044049,-0.4398260627277588,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53991,43460
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,n-butanol,CCCCO,0.04247,0.4730771115430131,-0.3250680635156531,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53992,43461
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,n-butanol,CCCCO,0.0535699999999999,0.6008095858836672,-0.2212631468042048,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,53993,43462
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,n-butanol,CCCCO,1.47e-05,0.0001628386047447,-3.78824262745611,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54144,43590
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,n-butanol,CCCCO,1.72e-05,0.0001896550570563,-3.722035572563595,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54145,43591
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,n-butanol,CCCCO,2.12e-05,0.0002326637586312,-3.6332712602552726,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54146,43592
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,n-butanol,CCCCO,2.53e-05,0.0002763535913168,-3.5585348872285656,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54147,43593
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,n-butanol,CCCCO,2.97e-05,0.0003228908581557,-3.490944250766994,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54148,43594
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,n-butanol,CCCCO,3.5000000000000004e-05,0.000378732681463,-3.421667217280332,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54149,43595
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,n-butanol,CCCCO,4.06e-05,0.0004372323415195,-3.359287721324384,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54150,43596
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,n-butanol,CCCCO,4.88e-05,0.0005230356271655,-3.2814687276634613,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54151,43597
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,n-butanol,CCCCO,5.67e-05,0.0006047971683619,-3.218390250852859,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54152,43598
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,n-butanol,CCCCO,6.63e-05,0.0007037947583852,-3.152553971960652,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,54153,43599
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,n-butanol,CCCCO,0.004012,0.0446211205206428,-1.3504595279602536,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54164,43610
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,n-butanol,CCCCO,0.004803,0.0532147515758965,-1.2739679609388328,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54165,43611
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,n-butanol,CCCCO,0.005801,0.0640343809225958,-1.1935867848317152,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54166,43612
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,n-butanol,CCCCO,0.007107,0.0781839252178266,-1.106882529636063,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54167,43613
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,n-butanol,CCCCO,0.008711,0.0955331566045455,-1.019845872068054,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54168,43614
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,n-butanol,CCCCO,0.01048,0.1146004291427215,-0.9408137560687428,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54169,43615
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,n-butanol,CCCCO,0.0126,0.1374187629294005,-0.8619539653814391,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54170,43616
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,n-butanol,CCCCO,0.01493,0.1624362560527107,-0.7893170289972337,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54171,43617
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,n-butanol,CCCCO,0.01778,0.1930745577303613,-0.714274951312761,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,54172,43618
COc1cccc(C(=O)O)c1OC,278.15,n-butanol,CCCCO,0.009222,0.1031056387035944,-0.9867175831074376,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54173,43619
COc1cccc(C(=O)O)c1OC,283.15,n-butanol,CCCCO,0.01161,0.1295186734162136,-0.8876676124554908,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54174,43620
COc1cccc(C(=O)O)c1OC,288.15,n-butanol,CCCCO,0.01443,0.1606802605696049,-0.7940374726594986,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54175,43621
COc1cccc(C(=O)O)c1OC,293.15,n-butanol,CCCCO,0.0183,0.2036131874226808,-0.6911940974579257,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54176,43622
COc1cccc(C(=O)O)c1OC,298.15,n-butanol,CCCCO,0.02194,0.2438695217669106,-0.6128424733867587,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54177,43623
COc1cccc(C(=O)O)c1OC,303.15,n-butanol,CCCCO,0.02836,0.3158278173642745,-0.5005496210162611,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54178,43624
COc1cccc(C(=O)O)c1OC,308.15,n-butanol,CCCCO,0.03619,0.4043577464497116,-0.393234232513452,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54179,43625
COc1cccc(C(=O)O)c1OC,313.15,n-butanol,CCCCO,0.04488,0.5035993551202894,-0.2979148346957856,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54180,43626
COc1cccc(C(=O)O)c1OC,318.15,n-butanol,CCCCO,0.05621,0.6352435716816013,-0.1970597210785912,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54181,43627
COc1cccc(C(=O)O)c1OC,323.15,n-butanol,CCCCO,0.07157,0.8182491389510596,-0.0871144430306519,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,54182,43628
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,n-butanol,CCCCO,0.0111349999999999,0.1247345800713386,-0.9040131307053494,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54188,43634
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,n-butanol,CCCCO,0.014038,0.1569905719078217,-0.8041264284274249,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54189,43635
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,n-butanol,CCCCO,0.017697,0.1977141955981163,-0.7039621478405902,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54190,43636
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,n-butanol,CCCCO,0.023188,0.2592900845214633,-0.5862140907121371,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54191,43637
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,n-butanol,CCCCO,0.034073,0.3834886092236098,-0.4162475313885331,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54192,43638
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,n-butanol,CCCCO,0.046292,0.5252185502727866,-0.2796599433997006,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54193,43639
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,n-butanol,CCCCO,0.06604,0.7614605364925903,-0.1183525995211294,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54194,43640
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,n-butanol,CCCCO,0.089815,1.057570812783007,0.0243094564927404,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54195,43641
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,n-butanol,CCCCO,0.125592,1.5319687950714092,0.1852499191697463,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,54196,43642
CC(=O)c1cccc(O)c1,289.15,n-butanol,CCCCO,0.15445,2.0027429297984627,0.3016252072391812,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54240,43667
CC(=O)c1cccc(O)c1,292.15,n-butanol,CCCCO,0.16308,2.13044241947245,0.32846980080199,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54241,43668
CC(=O)c1cccc(O)c1,295.15,n-butanol,CCCCO,0.17217,2.267474240880497,0.3555423620576003,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54242,43669
CC(=O)c1cccc(O)c1,298.15,n-butanol,CCCCO,0.18857,2.526433910637288,0.4025079419485029,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54243,43670
CC(=O)c1cccc(O)c1,301.15,n-butanol,CCCCO,0.20344,2.7687225994432336,0.4422794456097676,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54244,43671
CC(=O)c1cccc(O)c1,304.15,n-butanol,CCCCO,0.22104,3.0674664246546097,0.4867798177993571,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54245,43672
CC(=O)c1cccc(O)c1,307.15,n-butanol,CCCCO,0.24159,3.4336654618597424,0.5357579800661044,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54246,43673
CC(=O)c1cccc(O)c1,310.15,n-butanol,CCCCO,0.26145,3.804934967070952,0.580347238325096,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54247,43674
CC(=O)c1cccc(O)c1,313.15,n-butanol,CCCCO,0.28363,4.243312639336198,0.6277050309503294,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54248,43675
CC(=O)c1cccc(O)c1,316.15,n-butanol,CCCCO,0.30865,4.770972273183486,0.6786068926355551,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54249,43676
CC(=O)c1cccc(O)c1,319.15,n-butanol,CCCCO,0.33535,5.376362025736015,0.7304885049278034,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54250,43677
CC(=O)c1cccc(O)c1,322.15,n-butanol,CCCCO,0.36789,6.1837156497302335,0.7912495108921008,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54251,43678
CC(=O)c1cccc(O)c1,325.15,n-butanol,CCCCO,0.40209,7.124411059625123,0.8527489691540264,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,54252,43679
NC(=O)c1nc(F)cnc1O,293.15,n-butanol,CCCCO,0.00263,0.0288026900817008,-1.5405669485921702,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54340,43758
NC(=O)c1nc(F)cnc1O,298.15,n-butanol,CCCCO,0.00296,0.0322749464394397,-1.4911344697764934,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54341,43759
NC(=O)c1nc(F)cnc1O,303.15,n-butanol,CCCCO,0.00318,0.0345191358263622,-1.4619400852204454,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54342,43760
NC(=O)c1nc(F)cnc1O,308.15,n-butanol,CCCCO,0.00346,0.0373895273955071,-1.4272500243034036,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54343,43761
NC(=O)c1nc(F)cnc1O,313.15,n-butanol,CCCCO,0.00385,0.0414215404852485,-1.382773753540053,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54344,43762
NC(=O)c1nc(F)cnc1O,318.15,n-butanol,CCCCO,0.00409,0.043803143646271,-1.3584947201069415,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54345,43763
NC(=O)c1nc(F)cnc1O,323.15,n-butanol,CCCCO,0.00463,0.0493742087425969,-1.3064998511928745,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54346,43764
NC(=O)c1nc(F)cnc1O,328.15,n-butanol,CCCCO,0.00499,0.0529746696574962,-1.2759317428073302,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54347,43765
NC(=O)c1nc(F)cnc1O,333.15,n-butanol,CCCCO,0.00537,0.0567530300351317,-1.2460109466034124,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,54348,43766
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,n-butanol,CCCCO,0.0166,0.1878548678048136,-0.7261775467630723,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54522,43914
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,n-butanol,CCCCO,0.0213,0.2410813799693511,-0.6178363312602105,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54523,43915
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,n-butanol,CCCCO,0.0272,0.3083002328277962,-0.5110261472949353,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54524,43916
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,n-butanol,CCCCO,0.0325,0.3686515455213015,-0.4333839410367109,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54525,43917
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,n-butanol,CCCCO,0.0391,0.4444594738556389,-0.352167832181389,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54526,43918
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,n-butanol,CCCCO,0.0478,0.5457404198326627,-0.263013879348239,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54527,43919
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,n-butanol,CCCCO,0.0571,0.6552695851485226,-0.1835799896948805,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54528,43920
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,n-butanol,CCCCO,0.0672,0.7757992368009726,-0.1102506519766032,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54529,43921
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,n-butanol,CCCCO,0.0794,0.9243571143093574,-0.0341602118848877,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,54530,43922
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,n-butanol,CCCCO,0.02976,0.3382067430741679,-0.470817737806555,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54764,44105
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,n-butanol,CCCCO,0.03235,0.3668931941838997,-0.4354603442696481,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54765,44106
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,n-butanol,CCCCO,0.03699,0.419553296933026,-0.3772128617872008,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54766,44107
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,n-butanol,CCCCO,0.04252,0.4827807509302533,-0.3162500540913157,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54767,44108
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,n-butanol,CCCCO,0.04844,0.5508298849613656,-0.2589825053763958,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54768,44109
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,n-butanol,CCCCO,0.05514,0.6284459189653414,-0.2017320896653617,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54769,44110
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,n-butanol,CCCCO,0.06323,0.7234032640934241,-0.1406195359745036,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54770,44111
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,n-butanol,CCCCO,0.07372,0.8488776605243774,-0.0711548953716179,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54771,44112
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,n-butanol,CCCCO,0.08735,1.0159266573977714,0.0068623561396704,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54772,44113
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,n-butanol,CCCCO,0.1051,1.2405759711345017,0.0936233650082512,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,54773,44114
O=Cc1cc(C=O)cc(C=O)c1,283.15,n-butanol,CCCCO,0.000718,0.007922548203703,-2.10113510972194,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54783,44124
O=Cc1cc(C=O)cc(C=O)c1,288.15,n-butanol,CCCCO,0.000765,0.0084018992459469,-2.0756225307475207,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54784,44125
O=Cc1cc(C=O)cc(C=O)c1,293.15,n-butanol,CCCCO,0.000864,0.0094454518597083,-2.0247772610895374,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54785,44126
O=Cc1cc(C=O)cc(C=O)c1,298.15,n-butanol,CCCCO,0.001303,0.0141839460787563,-1.8482029284042527,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54786,44127
O=Cc1cc(C=O)cc(C=O)c1,303.15,n-butanol,CCCCO,0.001815,0.0196750175242903,-1.706084872148099,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54787,44128
O=Cc1cc(C=O)cc(C=O)c1,308.15,n-butanol,CCCCO,0.002418,0.0261021514145706,-1.5833236953831955,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54788,44129
O=Cc1cc(C=O)cc(C=O)c1,313.15,n-butanol,CCCCO,0.002884,0.0309984391939165,-1.508660172828125,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54789,44130
O=Cc1cc(C=O)cc(C=O)c1,318.15,n-butanol,CCCCO,0.003697,0.039578568066886,-1.4025399224060096,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54790,44131
O=Cc1cc(C=O)cc(C=O)c1,323.15,n-butanol,CCCCO,0.005647,0.0602810633121701,-1.21981909566505,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,54791,44132
COc1cc2c(cc1OC)C(=O)CC2,283.15,n-butanol,CCCCO,0.011754,0.13114421316912,-0.882250868201086,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54940,44251
COc1cc2c(cc1OC)C(=O)CC2,288.15,n-butanol,CCCCO,0.015545,0.1732920059615008,-0.7612214710245953,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54941,44252
COc1cc2c(cc1OC)C(=O)CC2,293.15,n-butanol,CCCCO,0.020009,0.2230164512245603,-0.6516630992275323,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54942,44253
COc1cc2c(cc1OC)C(=O)CC2,298.15,n-butanol,CCCCO,0.026801,0.299388935369832,-0.5237642540818808,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54943,44254
COc1cc2c(cc1OC)C(=O)CC2,303.15,n-butanol,CCCCO,0.035216,0.3949657806351497,-0.4034405295003549,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54944,44255
COc1cc2c(cc1OC)C(=O)CC2,308.15,n-butanol,CCCCO,0.045061,0.5081521967504349,-0.2940061926189425,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54945,44256
COc1cc2c(cc1OC)C(=O)CC2,313.15,n-butanol,CCCCO,0.058294,0.6634356050338834,-0.1782012246241898,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54946,44257
COc1cc2c(cc1OC)C(=O)CC2,318.15,n-butanol,CCCCO,0.073861,0.8506307444913558,-0.0702589245591609,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54947,44258
COc1cc2c(cc1OC)C(=O)CC2,323.15,n-butanol,CCCCO,0.092459,1.081400690739032,0.033986642643022,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,54948,44259
O=C(O)COc1ccc(Cl)cc1,283.15,n-butanol,CCCCO,0.0243,0.274611347502607,-0.5612815207921136,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55027,44333
O=C(O)COc1ccc(Cl)cc1,288.15,n-butanol,CCCCO,0.02815,0.3178797273626695,-0.4977371681382791,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55028,44334
O=C(O)COc1ccc(Cl)cc1,293.15,n-butanol,CCCCO,0.03433,0.388310082903871,-0.4108213323675241,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55029,44335
O=C(O)COc1ccc(Cl)cc1,298.15,n-butanol,CCCCO,0.04149,0.4705796992524399,-0.327366812163849,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55030,44336
O=C(O)COc1ccc(Cl)cc1,303.15,n-butanol,CCCCO,0.05007,0.5703422252397446,-0.2438644742683605,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55031,44337
O=C(O)COc1ccc(Cl)cc1,308.15,n-butanol,CCCCO,0.06038,0.6920053766978472,-0.1598905311774409,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55032,44338
O=C(O)COc1ccc(Cl)cc1,313.15,n-butanol,CCCCO,0.07212,0.8330175677726772,-0.0793458395220466,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55033,44339
O=C(O)COc1ccc(Cl)cc1,318.15,n-butanol,CCCCO,0.08547,0.9968224547623612,-0.0013821875091964,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55034,44340
O=C(O)COc1ccc(Cl)cc1,323.15,n-butanol,CCCCO,0.1012,1.1951465267823422,0.0774211537125594,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,55035,44341
Nc1cccc(C(=O)O)c1,283.15,n-butanol,CCCCO,0.005323,0.0590069138447576,-1.229097099057685,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55070,44371
Nc1cccc(C(=O)O)c1,288.15,n-butanol,CCCCO,0.00595,0.0656889632772399,-1.1825075922428652,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55071,44372
Nc1cccc(C(=O)O)c1,293.15,n-butanol,CCCCO,0.006818,0.0749828184639936,-1.125038239289837,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55072,44373
Nc1cccc(C(=O)O)c1,298.15,n-butanol,CCCCO,0.007676,0.0840945540884284,-1.0752321279348462,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55073,44374
Nc1cccc(C(=O)O)c1,303.15,n-butanol,CCCCO,0.009339,0.1020057954876575,-0.9913751529752616,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55074,44375
Nc1cccc(C(=O)O)c1,308.15,n-butanol,CCCCO,0.01167,0.1271561851929027,-0.8956625098113986,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55075,44376
Nc1cccc(C(=O)O)c1,313.15,n-butanol,CCCCO,0.01339,0.1454538832244672,-0.8372746797765237,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55076,44377
Nc1cccc(C(=O)O)c1,318.15,n-butanol,CCCCO,0.01558,0.1688064706635114,-0.7726109100824194,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55077,44378
Nc1cccc(C(=O)O)c1,323.15,n-butanol,CCCCO,0.01747,0.1887342806579089,-0.7241492098064214,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,55078,44379
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,n-butanol,CCCCO,0.02923,0.3335386159226006,-0.4768538777557188,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55079,44380
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,n-butanol,CCCCO,0.03447,0.3936443494032887,-0.4048959782892404,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55080,44381
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,n-butanol,CCCCO,0.03964,0.4529844089994874,-0.3439167454529818,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55081,44382
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,n-butanol,CCCCO,0.04613,0.5282358451580692,-0.277172131667236,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55082,44383
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,n-butanol,CCCCO,0.05466,0.6285907617842394,-0.2016320059713336,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55083,44384
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,n-butanol,CCCCO,0.06316,0.7295015747388974,-0.136973766279542,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55084,44385
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,n-butanol,CCCCO,0.07219,0.8378892241745429,-0.0768133948659145,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55085,44386
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,n-butanol,CCCCO,0.08197,0.9569479529026954,-0.0191116822668778,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55086,44387
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,n-butanol,CCCCO,0.09173,1.0772053180530656,0.0322984888124395,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55087,44388
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,n-butanol,CCCCO,0.1019,1.2043513189010977,0.0807531925731114,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,55088,44389
Nc1ccccn1,273.15,n-butanol,CCCCO,0.1938,2.675195640596774,0.4273555480487294,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55353,44626
Nc1ccccn1,278.15,n-butanol,CCCCO,0.2107,2.9570324227127047,0.4708560864226409,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55354,44627
Nc1ccccn1,283.15,n-butanol,CCCCO,0.2352,3.3909231613607083,0.5303179487355829,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55355,44628
Nc1ccccn1,288.15,n-butanol,CCCCO,0.26,3.855895895047127,0.5861252999152055,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55356,44629
Nc1ccccn1,293.15,n-butanol,CCCCO,0.2919,4.502700954721568,0.653473104407542,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55357,44630
Nc1ccccn1,298.15,n-butanol,CCCCO,0.3404,5.610419115778638,0.748995305618203,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55358,44631
Nc1ccccn1,303.15,n-butanol,CCCCO,0.393,7.005730023392038,0.845453397096683,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55359,44632
Nc1ccccn1,308.15,n-butanol,CCCCO,0.4502,8.817985239903088,0.945369367541562,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55360,44633
Nc1ccccn1,313.15,n-butanol,CCCCO,0.5192,11.57338714384806,1.063460481043601,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,55361,44634
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,n-butanol,CCCCO,0.001089,0.0120206954643063,-1.9200704052473216,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55370,44643
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,n-butanol,CCCCO,0.001201,0.0131961906163309,-1.8795514197845613,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55371,44644
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,n-butanol,CCCCO,0.001343,0.0146890350113257,-1.8330067340274383,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55372,44645
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,n-butanol,CCCCO,0.001512,0.0164624831150592,-1.783504657469209,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55373,44646
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,n-butanol,CCCCO,0.001681,0.0182199807820418,-1.739452085445215,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55374,44647
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,n-butanol,CCCCO,0.0018679999999999,0.0201538260146782,-1.6956424949654894,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55375,44648
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,n-butanol,CCCCO,0.002114,0.0227046237590317,-1.643885690447895,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55376,44649
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,n-butanol,CCCCO,0.002335,0.0249634274568402,-1.6026957866418028,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55377,44650
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,n-butanol,CCCCO,0.002615,0.0278299589491857,-1.5554874342752014,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55378,44651
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,n-butanol,CCCCO,0.0029189999999999,0.0309242240740375,-1.5097011885328415,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,55379,44652
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,n-butanol,CCCCO,0.002565,0.0283554405253592,-1.5473636011994771,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55468,44732
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,n-butanol,CCCCO,0.003516,0.0387242087284816,-1.412017447638867,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55469,44733
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,n-butanol,CCCCO,0.004593,0.0504034917856906,-1.2975393760400211,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55470,44734
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,n-butanol,CCCCO,0.005948,0.065054592242137,-1.1867220409159909,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55471,44735
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,n-butanol,CCCCO,0.007943,0.0866374302428618,-1.06229443782198,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55472,44736
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,n-butanol,CCCCO,0.010359,0.1127274021527503,-0.947970501370084,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55473,44737
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,n-butanol,CCCCO,0.013923,0.1513328327100466,-0.8200668385472979,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55474,44738
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,n-butanol,CCCCO,0.018544,0.2015373676547088,-0.6956444181995226,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55475,44739
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,n-butanol,CCCCO,0.025317,0.2757233770466622,-0.5595264109273472,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,55476,44740
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,n-butanol,CCCCO,0.012,0.1332931935067677,-0.8751920268646395,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55574,44829
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,n-butanol,CCCCO,0.0127,0.1405038380536165,-0.8523118122518507,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55575,44830
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,n-butanol,CCCCO,0.0133,0.146538895538062,-0.8340470860570974,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55576,44831
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,n-butanol,CCCCO,0.0157,0.1725924147795291,-0.7629782948999625,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55577,44832
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,n-butanol,CCCCO,0.0184,0.2018607514701797,-0.694948114324901,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55578,44833
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,n-butanol,CCCCO,0.0236,0.2590445671838176,-0.5866255115290729,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55579,44834
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,n-butanol,CCCCO,0.028,0.3072513724343273,-0.5125061685250757,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55580,44835
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,n-butanol,CCCCO,0.0348,0.3827063212836812,-0.4171343643342969,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55581,44836
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,n-butanol,CCCCO,0.0431,0.4757796611112323,-0.3225941273596133,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,55582,44837
c1ccc2[nH]cnc2c1,283.15,n-butanol,CCCCO,0.08565,1.032864637659929,0.0140434086741584,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55834,45052
c1ccc2[nH]cnc2c1,288.15,n-butanol,CCCCO,0.09099,1.0985217897359605,0.0408086757929295,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55835,45053
c1ccc2[nH]cnc2c1,293.15,n-butanol,CCCCO,0.1046,1.2759927250092864,0.1058481982900576,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55836,45054
c1ccc2[nH]cnc2c1,298.15,n-butanol,CCCCO,0.1134,1.3905023551141404,0.143171728771706,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55837,45055
c1ccc2[nH]cnc2c1,303.15,n-butanol,CCCCO,0.12077,1.4862987274966373,0.1721061059688903,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55838,45056
c1ccc2[nH]cnc2c1,308.15,n-butanol,CCCCO,0.1296999999999999,1.604869061862336,0.2054396049462639,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55839,45057
c1ccc2[nH]cnc2c1,313.15,n-butanol,CCCCO,0.1407,1.7548481487956262,0.2442395418882402,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55840,45058
c1ccc2[nH]cnc2c1,318.15,n-butanol,CCCCO,0.1503,1.8866677567345944,0.2756954273928224,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55841,45059
c1ccc2[nH]cnc2c1,323.15,n-butanol,CCCCO,0.1606,2.030861380640772,0.3076802810230612,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,55842,45060
CC[C@H](C)[C@H](N)C(=O)O,283.15,n-butanol,CCCCO,9.12e-05,0.00100568728281,-2.9975370416090894,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55843,45061
CC[C@H](C)[C@H](N)C(=O)O,288.15,n-butanol,CCCCO,0.0001424,0.001562987514947,-2.8060444910858977,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55844,45062
CC[C@H](C)[C@H](N)C(=O)O,293.15,n-butanol,CCCCO,0.000221,0.0024144702977455,-2.617178132820909,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55845,45063
CC[C@H](C)[C@H](N)C(=O)O,298.15,n-butanol,CCCCO,0.0002818,0.0030644306072581,-2.5136502086163564,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55846,45064
CC[C@H](C)[C@H](N)C(=O)O,303.15,n-butanol,CCCCO,0.000372,0.0040267444176307,-2.3950459347171624,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55847,45065
CC[C@H](C)[C@H](N)C(=O)O,308.15,n-butanol,CCCCO,0.0004679,0.0050410953444692,-2.2974750884802577,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55848,45066
CC[C@H](C)[C@H](N)C(=O)O,313.15,n-butanol,CCCCO,0.0005848,0.0062712147065686,-2.2026483300998314,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55849,45067
CC[C@H](C)[C@H](N)C(=O)O,318.15,n-butanol,CCCCO,0.0006799,0.0072567553783671,-2.139257516523787,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55850,45068
CC[C@H](C)[C@H](N)C(=O)O,323.15,n-butanol,CCCCO,0.0008384,0.00890674953572,-2.0502807601895263,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,55851,45069
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,278.15,n-butanol,CCCCO,0.006306,0.0702967023433944,-1.153065047493093,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,55862,45080
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,n-butanol,CCCCO,0.008217,0.0913534887934611,-1.0392748622707624,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,55863,45081
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,n-butanol,CCCCO,0.01094,0.1213887265451093,-0.9158216446165388,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,55864,45082
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,n-butanol,CCCCO,0.01392,0.1541915906584914,-0.8119393113058284,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,55865,45083
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,n-butanol,CCCCO,0.01832,0.2028812571977327,-0.6927580725900299,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,55866,45084
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,n-butanol,CCCCO,0.02366,0.262218419663038,-0.5813368043429487,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,55867,45085
Nc1ncccn1,272.65,n-butanol,CCCCO,0.008039,0.0902303372177481,-1.0446474195409785,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55896,45114
Nc1ncccn1,278.25,n-butanol,CCCCO,0.01141,0.1278388253678153,-0.893337228476108,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55897,45115
Nc1ncccn1,283.55,n-butanol,CCCCO,0.01569,0.1756881224265057,-0.7552575984306655,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55898,45116
Nc1ncccn1,288.15,n-butanol,CCCCO,0.02049,0.2295708572427563,-0.6390832440700718,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55899,45117
Nc1ncccn1,293.15,n-butanol,CCCCO,0.02703,0.3034451495221644,-0.5179198001823941,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55900,45118
Nc1ncccn1,297.85,n-butanol,CCCCO,0.03492,0.3934863672356352,-0.4050703096502761,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55901,45119
Nc1ncccn1,302.65,n-butanol,CCCCO,0.04488,0.5086724276613316,-0.2935618024493752,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55902,45120
Nc1ncccn1,307.25,n-butanol,CCCCO,0.0569,0.650273670564545,-0.1869038301225357,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55903,45121
Nc1ncccn1,312.55,n-butanol,CCCCO,0.07426,0.8602133332590158,-0.0653938301893444,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55904,45122
Nc1ncccn1,317.35,n-butanol,CCCCO,0.09336,1.0991648484356724,0.0410628310923652,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55905,45123
Nc1ncccn1,323.35,n-butanol,CCCCO,0.1232,1.4911788181144268,0.173529725990756,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,55906,45124
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,288.5,n-butanol,CCCCO,0.00273,0.030032475279074,-1.5224088717390472,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,55907,45125
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,293.5,n-butanol,CCCCO,0.00351,0.0384623215752558,-1.4149645054097186,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,55908,45126
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,298.4,n-butanol,CCCCO,0.00412,0.0449658776236215,-1.34711692580492,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,55909,45127
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,303.3,n-butanol,CCCCO,0.00499,0.0542560513218826,-1.26555181675797,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,55910,45128
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,308.3,n-butanol,CCCCO,0.00607,0.0657565925631149,-1.1820606995643803,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,55911,45129
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,313.2,n-butanol,CCCCO,0.00804,0.0868623132731329,-1.0611686089090984,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,55912,45130
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,278.15,n-butanol,CCCCO,0.058815,0.6922241679031922,-0.159753242077765,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55913,45131
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,283.15,n-butanol,CCCCO,0.061264,0.7195987271300082,-0.1429096135322985,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55914,45132
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,288.15,n-butanol,CCCCO,0.067402,0.7931621390636907,-0.1006380246585581,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55915,45133
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,293.15,n-butanol,CCCCO,0.072298,0.8512387677758589,-0.0699486056226502,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55916,45134
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,298.15,n-butanol,CCCCO,0.076158,0.8961985341228379,-0.0475957707810243,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55917,45135
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,303.15,n-butanol,CCCCO,0.079769,0.937965417011768,-0.0278131738574324,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55918,45136
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,308.15,n-butanol,CCCCO,0.083567,0.9819801401084012,-0.0078972954396794,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55919,45137
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,313.15,n-butanol,CCCCO,0.087226,1.024172127470873,0.0103729524685877,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55920,45138
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,318.15,n-butanol,CCCCO,0.093133,1.095373068999261,0.0395620590970647,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55921,45139
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,323.15,n-butanol,CCCCO,0.100278,1.1830443575324283,0.0730010285420552,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55922,45140
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,328.15,n-butanol,CCCCO,0.108891,1.2907921431637672,0.1108563132619217,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55923,45141
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,333.15,n-butanol,CCCCO,0.119046,1.420489074091899,0.1524378976296363,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,55924,45142
O=C(O)c1ccccc1,276.92,n-butanol,CCCCO,0.1158,1.4524033831820622,0.162087251873731,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,55995,45205
O=C(O)c1ccccc1,281.92,n-butanol,CCCCO,0.1295,1.6421477714555563,0.2154122352682797,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,55996,45206
O=C(O)c1ccccc1,291.77,n-butanol,CCCCO,0.1596,2.077088784591909,0.3174550607306902,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,55997,45207
O=C(O)c1ccccc1,296.56,n-butanol,CCCCO,0.176,2.3255924531823826,0.366533609428623,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,55998,45208
O=C(O)c1ccccc1,301.56,n-butanol,CCCCO,0.1936,2.6016418541573363,0.4152475107233848,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,55999,45209
O=C(O)c1ccccc1,311.66,n-butanol,CCCCO,0.2337,3.273185281935019,0.5149705896784524,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,56000,45210
O=C(O)c1ccccc1,316.79,n-butanol,CCCCO,0.2558,3.670979370377638,0.5647819439274873,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,56001,45211
O=C(O)c1ccccc1,321.9,n-butanol,CCCCO,0.2794,4.12060884313813,0.6149613902272382,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,56002,45212
O=C(O)c1ccccc1,327.3,n-butanol,CCCCO,0.3056,4.652624153580575,0.6676979709474663,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,56003,45213
CCOC(=O)c1ccc(N)cc1,283.15,n-butanol,CCCCO,0.037,0.4236468167915279,-0.3729960524580138,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56048,45240
CCOC(=O)c1ccc(N)cc1,287.15,n-butanol,CCCCO,0.0467,0.5381181756937182,-0.2691223388024629,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56049,45241
CCOC(=O)c1ccc(N)cc1,291.15,n-butanol,CCCCO,0.0562,0.6516548293528953,-0.1859823818779198,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56050,45242
CCOC(=O)c1ccc(N)cc1,295.15,n-butanol,CCCCO,0.0668,0.7804188952248773,-0.1076722241666068,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56051,45243
CCOC(=O)c1ccc(N)cc1,299.15,n-butanol,CCCCO,0.0821,0.9714767657917632,-0.012567581692188,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56052,45244
CCOC(=O)c1ccc(N)cc1,303.15,n-butanol,CCCCO,0.0981,1.1769558130571356,0.0707601582506687,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56053,45245
CCOC(=O)c1ccc(N)cc1,307.15,n-butanol,CCCCO,0.1181,1.443489509507922,0.1594136320134992,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56054,45246
CCOC(=O)c1ccc(N)cc1,311.15,n-butanol,CCCCO,0.146,1.8357681262078385,0.2638178250853147,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56055,45247
CCOC(=O)c1ccc(N)cc1,315.15,n-butanol,CCCCO,0.1763,2.2894938333538177,0.3597394781131088,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56056,45248
CCOC(=O)c1ccc(N)cc1,318.15,n-butanol,CCCCO,0.2072,2.78758535777703,0.4452281746549562,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56057,45249
CCOC(=O)c1ccc(N)cc1,321.15,n-butanol,CCCCO,0.2408,3.3732190878482533,0.5280445491801792,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56058,45250
CCOC(=O)c1ccc(N)cc1,324.15,n-butanol,CCCCO,0.2815,4.154649970036183,0.6185344402776997,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56059,45251
CCOC(=O)c1ccc(N)cc1,327.15,n-butanol,CCCCO,0.3233,5.0515797604132,0.7034272145426758,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,56060,45252
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,288.15,n-butanol,CCCCO,0.000514,0.0056437799899922,-2.2484299245765635,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56242,45399
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,293.15,n-butanol,CCCCO,0.000733,0.008012278434303,-2.09624396696954,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56243,45400
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,298.15,n-butanol,CCCCO,0.000955,0.010392133619725,-1.9832952778380115,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56244,45401
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,303.15,n-butanol,CCCCO,0.00149,0.0161466855463405,-1.7919166124451762,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56245,45402
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,308.15,n-butanol,CCCCO,0.001849,0.0199484555489918,-1.700090722659691,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56246,45403
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,313.15,n-butanol,CCCCO,0.002462,0.0264514117702938,-1.577551143754082,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56247,45404
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,318.15,n-butanol,CCCCO,0.003396,0.0363452048257647,-1.4395528793051282,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56248,45405
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,323.15,n-butanol,CCCCO,0.004764,0.0508100217357195,-1.2940506193053896,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56249,45406
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,328.15,n-butanol,CCCCO,0.006352,0.0675263201933048,-1.1705269162547278,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,56250,45407
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,n-butanol,CCCCO,0.0002349,0.002590678704091,-2.58658644486544,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56536,45655
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,n-butanol,CCCCO,0.0002868,0.0031483817928121,-2.5019126078067666,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56537,45656
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,n-butanol,CCCCO,0.0003425,0.0037423374957726,-2.426857049026729,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56538,45657
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,n-butanol,CCCCO,0.0004159,0.0045233061415038,-2.344544017810923,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56539,45658
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,n-butanol,CCCCO,0.0004999,0.0054119008654438,-2.2666501673562034,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56540,45659
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,n-butanol,CCCCO,0.0006014,0.0064802729592542,-2.188406700579832,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56541,45660
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,n-butanol,CCCCO,0.0007225,0.0077489346593276,-2.1107580011554234,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56542,45661
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,n-butanol,CCCCO,0.0008664,0.0092490461086536,-2.033903055489074,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56543,45662
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,n-butanol,CCCCO,0.001033,0.0109762220570978,-1.9595471154495725,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,56544,45663
Cc1cccc(C(=O)O)c1N,278.15,n-butanol,CCCCO,0.01172,0.1313654805147676,-0.8815187412563694,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56584,45703
Cc1cccc(C(=O)O)c1N,283.15,n-butanol,CCCCO,0.01436,0.1606440447646766,-0.7941353695446302,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56585,45704
Cc1cccc(C(=O)O)c1N,288.15,n-butanol,CCCCO,0.01756,0.1961562484089863,-0.7073978531917363,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56586,45705
Cc1cccc(C(=O)O)c1N,293.15,n-butanol,CCCCO,0.02116,0.2361226011543392,-0.6268624411854109,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56587,45706
Cc1cccc(C(=O)O)c1N,298.15,n-butanol,CCCCO,0.02541,0.283445205549585,-0.5475308846633764,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56588,45707
Cc1cccc(C(=O)O)c1N,303.15,n-butanol,CCCCO,0.03019,0.3368418104130279,-0.4725740071228432,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56589,45708
Cc1cccc(C(=O)O)c1N,308.15,n-butanol,CCCCO,0.03566,0.3982169758655592,-0.3998802300755819,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56590,45709
Cc1cccc(C(=O)O)c1N,313.15,n-butanol,CCCCO,0.04221,0.4723188843880437,-0.3257646899906,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56591,45710
Cc1cccc(C(=O)O)c1N,318.15,n-butanol,CCCCO,0.04982,0.5592421586356268,-0.2524000966102374,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,56592,45711
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.2,n-butanol,CCCCO,0.0002,0.0022157989927599,-2.65446963938342,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56925,46029
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.2,n-butanol,CCCCO,0.000293,0.0032313799106094,-2.490611979344823,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56926,46030
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.2,n-butanol,CCCCO,0.000383,0.0042046366078583,-2.376271532808184,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56927,46031
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.2,n-butanol,CCCCO,0.000533,0.0058248230681671,-2.234717262007642,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56928,46032
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.2,n-butanol,CCCCO,0.000778,0.0084643309993769,-2.072407361803199,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56929,46033
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.2,n-butanol,CCCCO,0.00112,0.0121316832134016,-1.916078938657109,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56930,46034
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.2,n-butanol,CCCCO,0.001498,0.0161551410072178,-1.7916892469691876,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56931,46035
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.2,n-butanol,CCCCO,0.002121,0.0227788758516562,-1.6424677123670612,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56932,46036
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.2,n-butanol,CCCCO,0.00282,0.0301617600357779,-1.5205433195819695,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56933,46037
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.2,n-butanol,CCCCO,0.003875,0.0412895868311164,-1.384159462920018,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,56934,46038
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,n-butanol,CCCCO,7.1e-05,0.0007901940475693,-3.102266246127003,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,56945,46049
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,n-butanol,CCCCO,8.8e-05,0.0009748875975587,-3.0110454546338308,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,56946,46050
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,n-butanol,CCCCO,0.000106,0.0011689082222295,-2.932219586480584,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,56947,46051
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,n-butanol,CCCCO,0.000324,0.0034735695631928,-2.459223999335106,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,56953,46052
N=c1nc(N2CCCCC2)cc(N)n1O,278.15,n-butanol,CCCCO,0.00391,0.0434822321998344,-1.3616881691122644,Minoxidil,,135743713.0,No,10.1021/je1012839,57228,46308
N=c1nc(N2CCCCC2)cc(N)n1O,283.15,n-butanol,CCCCO,0.0044,0.0487299874069978,-1.3122037008508425,Minoxidil,,135743713.0,No,10.1021/je1012839,57229,46309
N=c1nc(N2CCCCC2)cc(N)n1O,288.15,n-butanol,CCCCO,0.00493,0.0543722065332509,-1.2646230420990765,Minoxidil,,135743713.0,No,10.1021/je1012839,57230,46310
N=c1nc(N2CCCCC2)cc(N)n1O,293.15,n-butanol,CCCCO,0.00562,0.0617330221770829,-1.2094824613659143,Minoxidil,,135743713.0,No,10.1021/je1012839,57231,46311
N=c1nc(N2CCCCC2)cc(N)n1O,298.15,n-butanol,CCCCO,0.00649,0.071016433056239,-1.1486411448039815,Minoxidil,,135743713.0,No,10.1021/je1012839,57232,46312
N=c1nc(N2CCCCC2)cc(N)n1O,303.15,n-butanol,CCCCO,0.00736,0.0802297761245525,-1.0956644196634793,Minoxidil,,135743713.0,No,10.1021/je1012839,57233,46313
N=c1nc(N2CCCCC2)cc(N)n1O,308.15,n-butanol,CCCCO,0.00814,0.0883776890111083,-1.0536573589951048,Minoxidil,,135743713.0,No,10.1021/je1012839,57234,46314
N=c1nc(N2CCCCC2)cc(N)n1O,313.15,n-butanol,CCCCO,0.00922,0.0997341627077988,-1.001156053983895,Minoxidil,,135743713.0,No,10.1021/je1012839,57235,46315
N=c1nc(N2CCCCC2)cc(N)n1O,318.15,n-butanol,CCCCO,0.0104,0.1120922838110682,-0.9504242822633042,Minoxidil,,135743713.0,No,10.1021/je1012839,57236,46316
N=c1nc(N2CCCCC2)cc(N)n1O,323.15,n-butanol,CCCCO,0.0115,0.1234880326334631,-0.9083751283402092,Minoxidil,,135743713.0,No,10.1021/je1012839,57237,46317
N=c1nc(N2CCCCC2)cc(N)n1O,328.15,n-butanol,CCCCO,0.0126,0.1347946263814659,-0.8703274207042153,Minoxidil,,135743713.0,No,10.1021/je1012839,57238,46318
N=c1nc(N2CCCCC2)cc(N)n1O,333.15,n-butanol,CCCCO,0.0141,0.1503358536595395,-0.8229374319907777,Minoxidil,,135743713.0,No,10.1021/je1012839,57239,46319
O=C(O)c1cc2ccccc2[nH]1,278.15,n-butanol,CCCCO,0.04783,0.5564415355826097,-0.2545804595551443,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57351,46423
O=C(O)c1cc2ccccc2[nH]1,285.35,n-butanol,CCCCO,0.05382,0.625880482059357,-0.203508591610288,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57352,46424
O=C(O)c1cc2ccccc2[nH]1,291.05,n-butanol,CCCCO,0.06055,0.7054115305484947,-0.151557445699636,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57353,46425
O=C(O)c1cc2ccccc2[nH]1,298.55,n-butanol,CCCCO,0.06865,0.8010485920323664,-0.0963411385831268,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57354,46426
O=C(O)c1cc2ccccc2[nH]1,305.25,n-butanol,CCCCO,0.07581,0.8857980162568808,-0.052665296651909,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57355,46427
O=C(O)c1cc2ccccc2[nH]1,310.75,n-butanol,CCCCO,0.08316,0.9743389804830712,-0.0112899222371534,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57356,46428
O=C(O)c1cc2ccccc2[nH]1,315.15,n-butanol,CCCCO,0.09086,1.0690504438542798,0.0289981981654589,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57357,46429
O=C(O)c1cc2ccccc2[nH]1,321.75,n-butanol,CCCCO,0.1014,1.1993993502022455,0.0789638092144039,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57358,46430
O=C(O)c1cc2ccccc2[nH]1,328.35,n-butanol,CCCCO,0.112,1.3320350687165676,0.124515658730384,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57359,46431
O=C(O)c1cc2ccccc2[nH]1,333.95,n-butanol,CCCCO,0.12473,1.496805003009963,0.1751652261060561,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57360,46432
O=C(O)c1cc2ccccc2[nH]1,338.15,n-butanol,CCCCO,0.14014,1.704831517187803,0.2316814655741797,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57361,46433
O=C(O)c1cc2ccccc2[nH]1,342.45,n-butanol,CCCCO,0.14253,1.7313901049673657,0.2383949311607376,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57362,46434
O=C(O)c1cc2ccccc2[nH]1,348.25,n-butanol,CCCCO,0.15983,1.9701763056123505,0.2945050917090632,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57363,46435
O=C(O)c1cc2ccccc2[nH]1,353.45,n-butanol,CCCCO,0.17375,2.1666033352666694,0.3357794073634081,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57364,46436
O=C(O)c1cc2ccccc2[nH]1,358.15,n-butanol,CCCCO,0.19011,2.4071501471493986,0.3815031804473284,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,57365,46437
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,298.15,n-butanol,CCCCO,0.0058,0.0634221026100975,-1.197759364061909,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,57376,46438
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,303.15,n-butanol,CCCCO,0.0066,0.0718901380657202,-1.143330682320822,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,57377,46439
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,308.15,n-butanol,CCCCO,0.008,0.0868454214775282,-1.0612530727777247,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,57378,46440
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,313.15,n-butanol,CCCCO,0.0102,0.1104442164768113,-0.9568570214672484,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,57379,46441
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,318.15,n-butanol,CCCCO,0.0132,0.1426746630118055,-0.845653144552869,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,57380,46442
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,323.15,n-butanol,CCCCO,0.016,0.1725951505948085,-0.7629714108195463,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,57381,46443
c1ccc2c(c1)sc1ccccc12,278.15,n-butanol,CCCCO,0.004847,0.0539531513873987,-1.2679831832297046,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57430,46482
c1ccc2c(c1)sc1ccccc12,283.15,n-butanol,CCCCO,0.006206,0.0688563363597436,-1.1620560885304894,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57431,46483
c1ccc2c(c1)sc1ccccc12,288.15,n-butanol,CCCCO,0.007885,0.0872214602836073,-1.059376646534368,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57432,46484
c1ccc2c(c1)sc1ccccc12,293.15,n-butanol,CCCCO,0.009994,0.110264350141097,-0.9575648777645466,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57433,46485
c1ccc2c(c1)sc1ccccc12,298.15,n-butanol,CCCCO,0.013226,0.1457126382661646,-0.8365027784206822,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57434,46486
c1ccc2c(c1)sc1ccccc12,303.15,n-butanol,CCCCO,0.016027,0.1762457256044064,-0.7538814069262378,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57435,46487
c1ccc2c(c1)sc1ccccc12,308.15,n-butanol,CCCCO,0.019204,0.210853892942826,-0.6760183763044163,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57436,46488
c1ccc2c(c1)sc1ccccc12,313.15,n-butanol,CCCCO,0.02424,0.266244019318722,-0.5747201390688846,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57437,46489
c1ccc2c(c1)sc1ccccc12,318.15,n-butanol,CCCCO,0.030327,0.3335847690556138,-0.4767937867696328,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57438,46490
c1ccc2c(c1)sc1ccccc12,323.15,n-butanol,CCCCO,0.038105,0.4204922576009163,-0.3762419963277925,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57439,46491
c1ccc2c(c1)sc1ccccc12,328.15,n-butanol,CCCCO,0.04584,0.507479565990936,-0.2945814402246877,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,57440,46492
Nc1ccc(Cc2ccc(N)cc2)cc1,293.15,n-butanol,CCCCO,0.0187,0.2081485603705252,-0.6816265885019167,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57479,46531
Nc1ccc(Cc2ccc(N)cc2)cc1,298.15,n-butanol,CCCCO,0.0231,0.2570681495980513,-0.5899517285329022,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57480,46532
Nc1ccc(Cc2ccc(N)cc2)cc1,303.15,n-butanol,CCCCO,0.0296,0.3300581499308,-0.4814095390030641,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57481,46533
Nc1ccc(Cc2ccc(N)cc2)cc1,308.15,n-butanol,CCCCO,0.0371,0.4149171014282073,-0.3820386647062344,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57482,46534
Nc1ccc(Cc2ccc(N)cc2)cc1,313.15,n-butanol,CCCCO,0.0476,0.5356459458779471,-0.2711221777663777,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57483,46535
Nc1ccc(Cc2ccc(N)cc2)cc1,318.15,n-butanol,CCCCO,0.0582,0.6591228437626608,-0.1810336363978354,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57484,46536
Nc1ccc(Cc2ccc(N)cc2)cc1,323.15,n-butanol,CCCCO,0.0713,0.8149252779161252,-0.0888822107402971,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57485,46537
Nc1ccc(Cc2ccc(N)cc2)cc1,328.15,n-butanol,CCCCO,0.0885,1.02560883829043,0.0109817547685645,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57486,46538
Nc1ccc(Cc2ccc(N)cc2)cc1,333.15,n-butanol,CCCCO,0.1078,1.270085225115138,0.1038328639129505,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,57487,46539
C=C(CC(=O)O)C(=O)O,283.15,acetonitrile,CC#N,0.0031,0.0600939302144713,-1.2211693916825392,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57808,46811
C=C(CC(=O)O)C(=O)O,288.15,acetonitrile,CC#N,0.0038,0.0732041909170911,-1.135464055006281,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57809,46812
C=C(CC(=O)O)C(=O)O,293.15,acetonitrile,CC#N,0.0046,0.088062917104844,-1.0552069325313445,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57810,46813
C=C(CC(=O)O)C(=O)O,298.15,acetonitrile,CC#N,0.0055,0.104645047350388,-0.980281321164718,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57811,46814
C=C(CC(=O)O)C(=O)O,303.15,acetonitrile,CC#N,0.0068,0.1286406492853325,-0.8906217765843875,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57812,46815
C=C(CC(=O)O)C(=O)O,308.15,acetonitrile,CC#N,0.0076,0.1428718391802153,-0.8450533645880908,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57813,46816
C=C(CC(=O)O)C(=O)O,313.15,acetonitrile,CC#N,0.0093,0.1738891369172074,-0.759727548096615,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57814,46817
C=C(CC(=O)O)C(=O)O,318.15,acetonitrile,CC#N,0.0107,0.1988415253501605,-0.7014929139668706,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57815,46818
C=C(CC(=O)O)C(=O)O,323.15,acetonitrile,CC#N,0.013,0.2404492267896658,-0.6189766151446402,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57816,46819
C=C(CC(=O)O)C(=O)O,328.15,acetonitrile,CC#N,0.0149,0.2740582715491293,-0.5621570856409238,Itaconic acid,97-65-4,811.0,No,10.1016/j.fluid.2011.09.027,57817,46820
c1ccc2c(c1)sc1ccccc12,288.65,acetonitrile,CC#N,0.00192,0.0368919353950899,-1.433068560567183,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2014.08.012,57989,46950
c1ccc2c(c1)sc1ccccc12,333.15,acetonitrile,CC#N,0.00917,0.1664203340791244,-0.778793610504252,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2014.08.012,57998,46951
C/C=C/C=C/C(=O)O,285.15,acetonitrile,CC#N,0.00625,0.1212040851565015,-0.916482742124954,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,57999,46952
C/C=C/C=C/C(=O)O,289.15,acetonitrile,CC#N,0.00746,0.1440399092840401,-0.8415171608182003,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,58000,46953
C/C=C/C=C/C(=O)O,293.15,acetonitrile,CC#N,0.0098,0.1885975409720446,-0.7244639741078844,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,58001,46954
C/C=C/C=C/C(=O)O,298.15,acetonitrile,CC#N,0.01122,0.2147108347291817,-0.6681460396607652,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,58002,46955
C/C=C/C=C/C(=O)O,303.15,acetonitrile,CC#N,0.01486,0.2834176402594102,-0.5475731222293518,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,58003,46956
C/C=C/C=C/C(=O)O,308.15,acetonitrile,CC#N,0.01722,0.3268862372349375,-0.4856033639676464,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,58004,46957
C/C=C/C=C/C(=O)O,312.65,acetonitrile,CC#N,0.01955,0.3695749396376522,-0.4322974853579751,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,58005,46958
C/C=C/C=C/C(=O)O,318.15,acetonitrile,CC#N,0.02484,0.4683030973837047,-0.3294729697596609,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,58006,46959
C/C=C/C=C/C(=O)O,323.15,acetonitrile,CC#N,0.03058,0.5758676615208473,-0.2396773090675615,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,58007,46960
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,acetonitrile,CC#N,5.77e-06,0.0001114984209992,-3.952731282895183,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,58008,46961
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,acetonitrile,CC#N,9e-06,0.0001715030993268,-3.7657280271757103,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,58009,46962
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,acetonitrile,CC#N,1.397e-05,0.0002624685604255,-3.580922710739684,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,58010,46963
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,acetonitrile,CC#N,2e-05,0.0003704029147478,-3.4313256044579563,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,58011,46964
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,acetonitrile,CC#N,3.3e-05,0.0006023292369565,-3.2201660557390683,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,58012,46965
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,273.15,acetonitrile,CC#N,0.003025,0.0594487220965481,-1.2258574764932708,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58102,47055
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,278.15,acetonitrile,CC#N,0.003749,0.0732264410966358,-1.1353320726452256,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58103,47056
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,283.15,acetonitrile,CC#N,0.004613,0.0895595701840689,-1.0478879993620454,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58104,47057
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,288.15,acetonitrile,CC#N,0.005637,0.1087932534930149,-0.9633980353510816,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58105,47058
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,293.15,acetonitrile,CC#N,0.006845,0.1313376651246866,-0.8816107087159893,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58106,47059
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,298.15,acetonitrile,CC#N,0.008263,0.1576529178991181,-0.8022979867571262,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58107,47060
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,303.15,acetonitrile,CC#N,0.00992,0.188255384186469,-0.725252593937173,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58108,47061
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,308.15,acetonitrile,CC#N,0.011846,0.2236489656998077,-0.6504331059505454,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58109,47062
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,313.15,acetonitrile,CC#N,0.014079,0.2645217322949865,-0.5775386418591406,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58110,47063
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,318.15,acetonitrile,CC#N,0.016658,0.311436554660207,-0.5066304137476935,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,58111,47064
Cc1ccc(S(C)(=O)=O)cc1,278.15,acetonitrile,CC#N,0.08397,1.7837570943452616,0.251335713398876,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58269,47216
Cc1ccc(S(C)(=O)=O)cc1,283.15,acetonitrile,CC#N,0.102,2.195049637596904,0.3414443455761748,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58270,47217
Cc1ccc(S(C)(=O)=O)cc1,288.15,acetonitrile,CC#N,0.1295,2.8549590197445527,0.4555998787371942,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58271,47218
Cc1ccc(S(C)(=O)=O)cc1,293.15,acetonitrile,CC#N,0.1551,3.4981575061941204,0.5438393598970849,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58272,47219
Cc1ccc(S(C)(=O)=O)cc1,298.15,acetonitrile,CC#N,0.1830999999999999,4.241116721735574,0.627480225043562,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58273,47220
Cc1ccc(S(C)(=O)=O)cc1,303.15,acetonitrile,CC#N,0.2184,5.250178932139575,0.7201741049138859,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58274,47221
Cc1ccc(S(C)(=O)=O)cc1,308.15,acetonitrile,CC#N,0.2575,6.46994478107917,0.8109005741192492,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58275,47222
Cc1ccc(S(C)(=O)=O)cc1,313.15,acetonitrile,CC#N,0.3005,7.957715782722708,0.9007884238529124,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58276,47223
Cc1ccc(S(C)(=O)=O)cc1,318.15,acetonitrile,CC#N,0.3594,10.314364047985334,1.013442455870481,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,58277,47224
Nc1ccccc1N,283.15,acetonitrile,CC#N,0.05576,1.1411976835979951,0.0573608814553949,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58392,47332
Nc1ccccc1N,285.65,acetonitrile,CC#N,0.05953,1.218998754799841,0.0860032619893137,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58393,47333
Nc1ccccc1N,288.15,acetonitrile,CC#N,0.06427,1.318125106801088,0.1199566322722738,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58394,47334
Nc1ccccc1N,290.65,acetonitrile,CC#N,0.06855,1.407434086978098,0.1484280650992372,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58395,47335
Nc1ccccc1N,293.15,acetonitrile,CC#N,0.07518,1.5490947440408247,0.1900779804162812,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58396,47336
Nc1ccccc1N,295.65,acetonitrile,CC#N,0.07954,1.6409952625777788,0.2151073272814302,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58397,47337
Nc1ccccc1N,298.15,acetonitrile,CC#N,0.08584,1.7767579665390285,0.2496282713868351,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58398,47338
Nc1ccccc1N,300.65,acetonitrile,CC#N,0.09155,1.900241800723525,0.2788088672888126,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58399,47339
Nc1ccccc1N,303.15,acetonitrile,CC#N,0.09867,2.05687227070027,0.3132073233659,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58400,47340
Nc1ccccc1N,305.65,acetonitrile,CC#N,0.1045,2.184767394548896,0.3394052057726699,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58401,47341
Nc1ccccc1N,308.15,acetonitrile,CC#N,0.1134,2.3861905768277003,0.3777051263248614,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58402,47342
Nc1ccccc1N,310.65,acetonitrile,CC#N,0.1205,2.546750627691248,0.4059864218698742,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58403,47343
Nc1ccccc1N,313.15,acetonitrile,CC#N,0.1283,2.726410695106889,0.4355912767312638,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58404,47344
Nc1ccccc1N,315.65,acetonitrile,CC#N,0.1345,2.8677981345197097,0.4575485779059316,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58405,47345
Nc1ccccc1N,318.15,acetonitrile,CC#N,0.1434,3.077672462478942,0.48822239869656,O-phenylenediamine,95-54-5,7243.0,No,10.1016/j.jct.2016.10.018,58406,47346
COc1cc(Cl)nc(N)n1,273.15,acetonitrile,CC#N,0.001363,0.026741737145659,-1.5728103843489238,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58407,47347
COc1cc(Cl)nc(N)n1,278.15,acetonitrile,CC#N,0.001744,0.0339958425115899,-1.4685741913305697,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58408,47348
COc1cc(Cl)nc(N)n1,283.15,acetonitrile,CC#N,0.002227,0.0431329319173173,-1.3651910201235786,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58409,47349
COc1cc(Cl)nc(N)n1,288.15,acetonitrile,CC#N,0.002762,0.0531525054851015,-1.274476259029527,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58410,47350
COc1cc(Cl)nc(N)n1,293.15,acetonitrile,CC#N,0.003446,0.0658942180420061,-1.1811526913637516,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58411,47351
COc1cc(Cl)nc(N)n1,298.15,acetonitrile,CC#N,0.004261,0.0809704948700638,-1.091673206423695,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58412,47352
COc1cc(Cl)nc(N)n1,303.15,acetonitrile,CC#N,0.005232,0.0988216157963236,-1.005148049397317,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58413,47353
COc1cc(Cl)nc(N)n1,308.15,acetonitrile,CC#N,0.00633,0.1188451137240152,-0.9250186694370292,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58414,47354
COc1cc(Cl)nc(N)n1,313.15,acetonitrile,CC#N,0.007734,0.1443802280902812,-0.840492276428536,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58415,47355
COc1cc(Cl)nc(N)n1,318.15,acetonitrile,CC#N,0.009267,0.1719625400525873,-0.7645661485592454,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58416,47356
COc1cc(Cl)nc(N)n1,323.15,acetonitrile,CC#N,0.01105,0.203978845053026,-0.6904148715600946,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,58417,47357
O=Cc1cccc([N+](=O)[O-])c1,273.15,acetonitrile,CC#N,0.1645,3.8576325781693126,0.5863208607177988,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58433,47373
O=Cc1cccc([N+](=O)[O-])c1,275.65,acetonitrile,CC#N,0.1833,4.382418019001298,0.6417138005836597,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58434,47374
O=Cc1cccc([N+](=O)[O-])c1,278.15,acetonitrile,CC#N,0.2036,4.9747101247428525,0.6967677795757392,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58435,47375
O=Cc1cccc([N+](=O)[O-])c1,280.65,acetonitrile,CC#N,0.2256,5.64933367113395,0.7519972265778297,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58436,47376
O=Cc1cccc([N+](=O)[O-])c1,283.15,acetonitrile,CC#N,0.2505,6.458870893377101,0.8101566035005279,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58437,47377
O=Cc1cccc([N+](=O)[O-])c1,285.65,acetonitrile,CC#N,0.2769,7.374573699826654,0.8677369202211862,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58438,47378
O=Cc1cccc([N+](=O)[O-])c1,288.15,acetonitrile,CC#N,0.3067,8.489682752178986,0.9288914615569872,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58439,47379
O=Cc1cccc([N+](=O)[O-])c1,290.65,acetonitrile,CC#N,0.3382,9.77297962749045,0.9900269934517946,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58440,47380
O=Cc1cccc([N+](=O)[O-])c1,293.15,acetonitrile,CC#N,0.3714,11.259014927112178,1.0515003949172863,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58441,47381
O=Cc1cccc([N+](=O)[O-])c1,295.65,acetonitrile,CC#N,0.4092,13.15290851371662,1.1190217993494649,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58442,47382
O=Cc1cccc([N+](=O)[O-])c1,298.15,acetonitrile,CC#N,0.4494,15.443923361532365,1.1887576378272913,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58443,47383
O=Cc1cccc([N+](=O)[O-])c1,300.65,acetonitrile,CC#N,0.4903,18.138393006244247,1.2585988075622403,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58444,47384
O=Cc1cccc([N+](=O)[O-])c1,303.15,acetonitrile,CC#N,0.5324,21.39289531150629,1.330269565904738,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,58445,47385
c1ccc(-c2nnn[nH]2)cc1,283.15,acetonitrile,CC#N,0.001806,0.034964176299053,-1.4563766985974798,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58603,47536
c1ccc(-c2nnn[nH]2)cc1,285.65,acetonitrile,CC#N,0.001974,0.0380905829175349,-1.4191823810819857,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58604,47537
c1ccc(-c2nnn[nH]2)cc1,288.15,acetonitrile,CC#N,0.00216,0.0415424138196054,-1.3815082724114536,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58605,47538
c1ccc(-c2nnn[nH]2)cc1,290.65,acetonitrile,CC#N,0.00236,0.0452395527046333,-1.3444816977092222,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58606,47539
c1ccc(-c2nnn[nH]2)cc1,293.15,acetonitrile,CC#N,0.002527,0.0482766321282861,-1.3162630347453277,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58607,47540
c1ccc(-c2nnn[nH]2)cc1,295.65,acetonitrile,CC#N,0.002795,0.053226024039196,-1.2738759742241843,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58608,47541
c1ccc(-c2nnn[nH]2)cc1,298.15,acetonitrile,CC#N,0.003069,0.0582495486359619,-1.234707435549506,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58609,47542
c1ccc(-c2nnn[nH]2)cc1,300.65,acetonitrile,CC#N,0.003306,0.0625449937246249,-1.2038074467184805,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58610,47543
c1ccc(-c2nnn[nH]2)cc1,303.15,acetonitrile,CC#N,0.003588,0.0676580546911509,-1.169680493232106,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58611,47544
c1ccc(-c2nnn[nH]2)cc1,305.65,acetonitrile,CC#N,0.003886,0.073037896637307,-1.136451742209302,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58612,47545
c1ccc(-c2nnn[nH]2)cc1,308.15,acetonitrile,CC#N,0.004213,0.0789304912150024,-1.1027551944035392,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58613,47546
c1ccc(-c2nnn[nH]2)cc1,310.65,acetonitrile,CC#N,0.004493,0.0838933079563462,-1.0762726808106884,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58614,47547
c1ccc(-c2nnn[nH]2)cc1,313.15,acetonitrile,CC#N,0.004899,0.0911951922313711,-1.040028056873598,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58615,47548
c1ccc(-c2nnn[nH]2)cc1,315.65,acetonitrile,CC#N,0.005204,0.0965376279224826,-1.01530337666745,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58616,47549
c1ccc(-c2nnn[nH]2)cc1,318.15,acetonitrile,CC#N,0.00555,0.1026033045750148,-0.9888386515479602,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,58617,47550
S=c1[nH]c2ccccc2s1,273.15,acetonitrile,CC#N,0.004263,0.0838826418984907,-1.0763278998105574,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58618,47551
S=c1[nH]c2ccccc2s1,275.65,acetonitrile,CC#N,0.004674,0.0916932255330712,-1.0376627496329969,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58619,47552
S=c1[nH]c2ccccc2s1,278.15,acetonitrile,CC#N,0.005074,0.0992386710707141,-1.0033190601043835,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58620,47553
S=c1[nH]c2ccccc2s1,280.65,acetonitrile,CC#N,0.00553,0.1078342992597535,-0.9672430795019412,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58621,47554
S=c1[nH]c2ccccc2s1,283.15,acetonitrile,CC#N,0.005968,0.1160243006832041,-0.9354510405373816,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58622,47555
S=c1[nH]c2ccccc2s1,285.65,acetonitrile,CC#N,0.006465,0.1253134493073313,-0.9020023157057168,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58623,47556
S=c1[nH]c2ccccc2s1,288.15,acetonitrile,CC#N,0.00705,0.136257564697121,-0.8656393773814556,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58624,47557
S=c1[nH]c2ccccc2s1,290.65,acetonitrile,CC#N,0.007623,0.1469025662486102,-0.8329706174304659,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58625,47558
S=c1[nH]c2ccccc2s1,293.15,acetonitrile,CC#N,0.008193,0.1574159221792677,-0.802951342085773,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58626,47559
S=c1[nH]c2ccccc2s1,295.65,acetonitrile,CC#N,0.008845,0.1694661339787441,-0.7709170779662653,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58627,47560
S=c1[nH]c2ccccc2s1,298.15,acetonitrile,CC#N,0.009559,0.1826184399548808,-0.7384553715645139,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58628,47561
S=c1[nH]c2ccccc2s1,300.65,acetonitrile,CC#N,0.01024,0.1950839795353796,-0.7097783937785026,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58629,47562
S=c1[nH]c2ccccc2s1,303.15,acetonitrile,CC#N,0.01102,0.2093630840434408,-0.6790998929036011,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58630,47563
S=c1[nH]c2ccccc2s1,305.65,acetonitrile,CC#N,0.01182,0.2239421906213269,-0.6498640778015664,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58631,47564
S=c1[nH]c2ccccc2s1,308.15,acetonitrile,CC#N,0.0127,0.2399796318069828,-0.6198256173267898,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58632,47565
S=c1[nH]c2ccccc2s1,310.65,acetonitrile,CC#N,0.01365,0.2572390050899616,-0.5896631787843997,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58633,47566
S=c1[nH]c2ccccc2s1,313.15,acetonitrile,CC#N,0.01461,0.2746462867286813,-0.5612262683489583,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58634,47567
S=c1[nH]c2ccccc2s1,315.65,acetonitrile,CC#N,0.01546,0.2897807218761794,-0.5379305100355951,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58635,47568
S=c1[nH]c2ccccc2s1,318.15,acetonitrile,CC#N,0.01668,0.3118548418235118,-0.5060475087527896,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,58636,47569
c1ccc2c(c1)sc1ccccc12,289.35,acetonitrile,CC#N,0.0103,0.1993903846946022,-0.7002957887262793,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,58646,47579
c1ccc2c(c1)sc1ccccc12,290.45,acetonitrile,CC#N,0.0107,0.2068986304425014,-0.6842423841203111,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,58647,47580
c1ccc2c(c1)sc1ccccc12,293.25,acetonitrile,CC#N,0.0121,0.2333820238147965,-0.6319325984135972,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,58648,47581
c1ccc2c(c1)sc1ccccc12,297.35,acetonitrile,CC#N,0.0143,0.2748367755269316,-0.5609251553831864,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,58649,47582
c1ccc2c(c1)sc1ccccc12,302.15,acetonitrile,CC#N,0.0175,0.3351430684675759,-0.4747697583899414,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,58650,47583
c1ccc2c(c1)sc1ccccc12,304.55,acetonitrile,CC#N,0.0199,0.3807329286736722,-0.4193795604778942,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,58651,47584
c1ccc2c(c1)sc1ccccc12,309.25,acetonitrile,CC#N,0.0244,0.4658315663084419,-0.3317710855542932,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,58652,47585
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,323.15,acetonitrile,CC#N,0.0006179,0.0112871374552567,-1.9474161860658203,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,58659,47586
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,328.15,acetonitrile,CC#N,0.0006344,0.0115020630306291,-1.939224256823547,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,58660,47587
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,333.15,acetonitrile,CC#N,0.0006522,0.0117354658797133,-1.9304996649087969,Lenalidomide,191732-72-6,216326.0,Yes,10.1016/j.jct.2018.12.035,58661,47588
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,273.15,acetonitrile,CC#N,0.001127,0.0221062488517637,-1.6554849453991678,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58688,47615
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,278.15,acetonitrile,CC#N,0.001324,0.0257979162927878,-1.5884153707456623,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58689,47616
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,283.15,acetonitrile,CC#N,0.001558,0.0301554019904936,-1.5206348777355752,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58690,47617
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,288.15,acetonitrile,CC#N,0.001816,0.0349143632269772,-1.4569958742740268,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58691,47618
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,293.15,acetonitrile,CC#N,0.002084,0.0397957414769686,-1.4001633990822058,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58692,47619
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,298.15,acetonitrile,CC#N,0.002441,0.0463009567261129,-1.334410034973867,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58693,47620
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,303.15,acetonitrile,CC#N,0.002796,0.0526816267202299,-1.2783408232183788,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58694,47621
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,308.15,acetonitrile,CC#N,0.003209,0.0600600110447383,-1.2214145922724275,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58695,47622
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,313.15,acetonitrile,CC#N,0.003717,0.0691100978085428,-1.160458492392334,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,58696,47623
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,278.15,acetonitrile,CC#N,0.003313,0.0646820684210811,-1.1892161005544652,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58764,47654
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,283.15,acetonitrile,CC#N,0.003692,0.0716124587790178,-1.1450114147273232,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58765,47655
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,288.15,acetonitrile,CC#N,0.004181,0.0805746903276032,-1.0938013549347283,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58766,47656
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,293.15,acetonitrile,CC#N,0.004733,0.0906211923727619,-1.042770227772546,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58767,47657
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,298.15,acetonitrile,CC#N,0.00536,0.1019670009070784,-0.99154035414693,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58768,47658
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,303.15,acetonitrile,CC#N,0.006115,0.1156022659298708,-0.9370336531888922,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58769,47659
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,308.15,acetonitrile,CC#N,0.006972,0.1309832261113232,-0.8827843171207517,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58770,47660
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,313.15,acetonitrile,CC#N,0.007954,0.1485201717065714,-0.8282145573507173,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58771,47661
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,318.15,acetonitrile,CC#N,0.008993,0.1668319356546339,-0.777720811306059,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58772,47662
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,323.15,acetonitrile,CC#N,0.0102099999999999,0.1883128106933868,-0.7251201344485503,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,58773,47663
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,acetonitrile,CC#N,0.001607,0.0313209990702394,-1.5041643933646731,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58784,47674
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,acetonitrile,CC#N,0.001911,0.0370008693671254,-1.4317880716922011,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58785,47675
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,acetonitrile,CC#N,0.002252,0.0433158066072946,-1.36335359395491,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58786,47676
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,acetonitrile,CC#N,0.002672,0.0510541810276677,-1.291968686037573,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58787,47677
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,acetonitrile,CC#N,0.003108,0.058992075502589,-1.2292063238941693,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58788,47678
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,acetonitrile,CC#N,0.003654,0.0689071650971004,-1.161735616984334,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58789,47679
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,acetonitrile,CC#N,0.004374,0.0819600751777085,-1.0863976519149494,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58790,47680
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,acetonitrile,CC#N,0.005033,0.0937022285487087,-1.0282500800311385,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58791,47681
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,acetonitrile,CC#N,0.005869,0.1085354997563593,-0.9644281896802428,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,58792,47682
O=C1CCc2cc(O)ccc2N1,278.15,acetonitrile,CC#N,0.000292,0.0056836973108171,-2.2453690587780284,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58904,47741
O=C1CCc2cc(O)ccc2N1,283.15,acetonitrile,CC#N,0.0003448,0.0066655737536438,-2.1761624618064745,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58905,47742
O=C1CCc2cc(O)ccc2N1,288.15,acetonitrile,CC#N,0.0004027,0.0077313518988622,-2.1117445590077963,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58906,47743
O=C1CCc2cc(O)ccc2N1,293.15,acetonitrile,CC#N,0.0004801,0.009153203816658,-2.0384268669873884,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58907,47744
O=C1CCc2cc(O)ccc2N1,298.15,acetonitrile,CC#N,0.0005759999999999,0.0109051962591939,-1.9623665140817992,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58908,47745
O=C1CCc2cc(O)ccc2N1,303.15,acetonitrile,CC#N,0.0006675,0.0125501027069176,-1.901352720010428,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58909,47746
O=C1CCc2cc(O)ccc2N1,308.15,acetonitrile,CC#N,0.0007835,0.0146284800119994,-1.8348007973671967,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58910,47747
O=C1CCc2cc(O)ccc2N1,313.15,acetonitrile,CC#N,0.0008866,0.016437834728253,-1.784155390415407,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58911,47748
O=C1CCc2cc(O)ccc2N1,318.15,acetonitrile,CC#N,0.00102,0.018771314914062,-1.7265053043674792,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58912,47749
O=C1CCc2cc(O)ccc2N1,323.15,acetonitrile,CC#N,0.0011819999999999,0.0216037081404477,-1.6654716985380953,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,58913,47750
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,283.15,acetonitrile,CC#N,0.0001623,0.0031369639081777,-2.503490477977236,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59038,47849
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,288.15,acetonitrile,CC#N,0.0002056999999999,0.0039484125262917,-2.403577478967774,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59039,47850
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,293.15,acetonitrile,CC#N,0.0002585,0.0049272624923266,-2.3073943007386126,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59040,47851
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,298.15,acetonitrile,CC#N,0.0003225,0.0061042256341783,-2.21436942166728,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59041,47852
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,303.15,acetonitrile,CC#N,0.0003993999999999,0.0075073657378102,-2.124512426008709,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59042,47853
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,308.15,acetonitrile,CC#N,0.0004912,0.0091683574030828,-2.0377084652761948,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59043,47854
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,313.15,acetonitrile,CC#N,0.0005997,0.0111154292751882,-1.954073760293333,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59044,47855
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,318.15,acetonitrile,CC#N,0.0007281999999999,0.013397333255203,-1.872981639531288,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59045,47856
CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,323.15,acetonitrile,CC#N,0.0008792,0.0160644871055985,-1.7941331357062482,"2,4-epibrassinolide",78821-43-9,443055.0,No,10.1016/j.jct.2023.107066,59046,47857
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,283.15,acetonitrile,CC#N,9.746e-05,0.0018836024468436,-2.72501075407026,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59108,47919
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,288.15,acetonitrile,CC#N,0.0001675999999999,0.0032169602447983,-2.492554306077006,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59109,47920
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,293.15,acetonitrile,CC#N,0.0002144,0.0040864931562877,-2.388649224064149,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59110,47921
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,298.15,acetonitrile,CC#N,0.0003724,0.0070490762846086,-2.151867789502301,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59111,47922
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,303.15,acetonitrile,CC#N,0.0004476,0.0084137680097226,-2.0750094668241696,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59112,47923
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,308.15,acetonitrile,CC#N,0.0005909,0.0110303803782556,-1.957409510830065,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59113,47924
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,313.15,acetonitrile,CC#N,0.0007486,0.0138773558146689,-1.8576932762799387,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59114,47925
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,318.15,acetonitrile,CC#N,0.0010429999999999,0.0191950315986262,-1.7168111686157232,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59115,47926
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,323.15,acetonitrile,CC#N,0.0013039999999999,0.0238364439876665,-1.622758533819587,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,59116,47927
O=C1CCC(=O)O1,278.15,acetonitrile,CC#N,0.1142,2.508717071988596,0.3994516852274792,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,59173,47974
O=C1CCC(=O)O1,283.15,acetonitrile,CC#N,0.1207,2.652715697977623,0.4236907074208129,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,59174,47975
O=C1CCC(=O)O1,288.15,acetonitrile,CC#N,0.1289,2.83977407041854,0.453283789387324,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,59175,47976
O=C1CCC(=O)O1,293.15,acetonitrile,CC#N,0.1373,3.032798882504879,0.4818436113939605,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,59176,47977
O=C1CCC(=O)O1,298.15,acetonitrile,CC#N,0.1462,3.240052139111201,0.5105519989554063,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,59177,47978
O=C1CCC(=O)O1,303.15,acetonitrile,CC#N,0.1562,3.4781437729745037,0.5413475300873222,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.molliq.2012.12.027,59178,47979
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,acetonitrile,CC#N,0.00324,0.0632522044530293,-1.1989243339449849,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59326,48122
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,acetonitrile,CC#N,0.0040599999999999,0.0787795269649856,-1.1035866312587028,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59327,48123
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,acetonitrile,CC#N,0.00516,0.0995394756302225,-1.002004651431062,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59328,48124
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,acetonitrile,CC#N,0.00642,0.1231303345182941,-0.9096349406431856,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59329,48125
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,acetonitrile,CC#N,0.00805,0.1535560299866994,-0.8137331245903018,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59330,48126
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,acetonitrile,CC#N,0.01,0.1897889080068215,-0.721729173005647,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59331,48127
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,acetonitrile,CC#N,0.0124,0.2342396457800843,-0.6303395973663702,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59332,48128
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,acetonitrile,CC#N,0.015,0.2820893531093457,-0.54961330509993,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59333,48129
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,acetonitrile,CC#N,0.0186,0.3484321397753159,-0.4578817920016511,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,59334,48130
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,298.15,acetonitrile,CC#N,0.0001647,0.0031169218265642,-2.506274089836581,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,59406,48194
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,303.15,acetonitrile,CC#N,0.0002001,0.0037604517551205,-2.424759978750319,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,59407,48195
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,308.15,acetonitrile,CC#N,0.0002274,0.004243351701629,-2.3722909711212585,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,59408,48196
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,313.15,acetonitrile,CC#N,0.00025,0.0046321249114396,-2.3342197377915213,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,59409,48197
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,318.15,acetonitrile,CC#N,0.0002823,0.0051914038423198,-2.2847151857870744,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,59410,48198
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,323.15,acetonitrile,CC#N,0.000301,0.0054966036653387,-2.259905576871238,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,59411,48199
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,328.15,acetonitrile,CC#N,0.0003291,0.0059649635907951,-2.224392202851148,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,59412,48200
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,298.15,acetonitrile,CC#N,5.71e-05,0.0010804923191271,-2.9663783160297266,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,59448,48236
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,303.15,acetonitrile,CC#N,6.500000000000001e-05,0.0012213710121396,-2.913152391706431,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,59449,48237
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,308.15,acetonitrile,CC#N,7.61e-05,0.0014198337868125,-2.847762493430456,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,59450,48238
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,313.15,acetonitrile,CC#N,9.3e-05,0.0017228799072701,-2.7637449938390244,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,59451,48239
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,318.15,acetonitrile,CC#N,0.0001017,0.0018698916416846,-2.728183559657034,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,59452,48240
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,323.15,acetonitrile,CC#N,0.0001199999999999,0.0021909403298371,-2.6593694502692165,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,59453,48241
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,328.15,acetonitrile,CC#N,0.0001325,0.0024011007926774,-2.6195896088788944,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,59454,48242
NC(=O)Cc1ccccc1,273.75,acetonitrile,CC#N,0.00521253,0.102580103519426,-0.9889368669987426,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59495,48283
NC(=O)Cc1ccccc1,279.15,acetonitrile,CC#N,0.00587835,0.1149049327640994,-0.9396613270450016,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59496,48284
NC(=O)Cc1ccccc1,283.65,acetonitrile,CC#N,0.00688334,0.1338499603111396,-0.873381753252959,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59497,48285
NC(=O)Cc1ccccc1,289.15,acetonitrile,CC#N,0.00848108,0.1639238644696978,-0.7853578160875708,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59498,48286
NC(=O)Cc1ccccc1,293.35,acetonitrile,CC#N,0.01003527,0.1931271243451177,-0.7141567260852616,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59499,48287
NC(=O)Cc1ccccc1,298.95,acetonitrile,CC#N,0.01265642,0.2422936893914526,-0.6156578970393818,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59500,48288
NC(=O)Cc1ccccc1,303.25,acetonitrile,CC#N,0.01507233,0.2874881168819732,-0.541380101858677,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59501,48289
NC(=O)Cc1ccccc1,308.85,acetonitrile,CC#N,0.01884426,0.3579331178340547,-0.4461981165662069,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59502,48290
NC(=O)Cc1ccccc1,313.15,acetonitrile,CC#N,0.02201111,0.4169074820745576,-0.3799603106915599,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59503,48291
NC(=O)Cc1ccccc1,319.15,acetonitrile,CC#N,0.0272267699999999,0.5138838604015737,-0.2891350220280144,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59504,48292
NC(=O)Cc1ccccc1,324.65,acetonitrile,CC#N,0.03274675,0.616606524423124,-0.2099918842381688,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,59505,48293
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,acetonitrile,CC#N,0.001839,0.0358510920670137,-1.4454976106669108,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59792,48534
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,acetonitrile,CC#N,0.002781,0.0538928256722826,-1.2684690451716816,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59793,48535
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,acetonitrile,CC#N,0.003907,0.0752735518122477,-1.1233575911257263,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59794,48536
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,acetonitrile,CC#N,0.005363,0.1027486343785385,-0.9882239415765292,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59795,48537
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,acetonitrile,CC#N,0.0071389999999999,0.1360534963784148,-0.8662902929996887,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59796,48538
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,acetonitrile,CC#N,0.009525,0.180687241503049,-0.7430725123004088,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59797,48539
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,acetonitrile,CC#N,0.01237,0.2336658389694005,-0.6314047751195887,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59798,48540
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,acetonitrile,CC#N,0.01581,0.2975668778432941,-0.5264154117365099,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59799,48541
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,acetonitrile,CC#N,0.01994,0.3740449597990035,-0.4270761929356746,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,59800,48542
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,acetonitrile,CC#N,0.0009297999999999,0.0181098475317279,-1.7420852060309409,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59860,48595
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,acetonitrile,CC#N,0.001162,0.0224818259959353,-1.648168417847064,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59861,48596
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,acetonitrile,CC#N,0.001423,0.0273477894130335,-1.5630777729693666,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59862,48597
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,acetonitrile,CC#N,0.001754,0.0334830400700062,-1.4751751174144625,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59863,48598
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,acetonitrile,CC#N,0.002153,0.0408263778491794,-1.3890591493421125,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59864,48599
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,acetonitrile,CC#N,0.002619,0.0493378737482633,-1.306819570681179,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59865,48600
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,acetonitrile,CC#N,0.003185,0.0596093890686295,-1.2246853291935496,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59866,48601
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,acetonitrile,CC#N,0.003812,0.0708831897086382,-1.149456747643414,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59867,48602
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,acetonitrile,CC#N,0.004545,0.0839389578040055,-1.0760364273425338,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,59868,48603
COc1cccc(C(=O)O)c1OC,278.15,acetonitrile,CC#N,0.01076,0.2116566216258773,-0.6743681401803042,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59869,48604
COc1cccc(C(=O)O)c1OC,283.15,acetonitrile,CC#N,0.0133,0.2604875813185451,-0.5842129767536697,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59870,48605
COc1cccc(C(=O)O)c1OC,288.15,acetonitrile,CC#N,0.01669,0.3257352556831164,-0.4871352333909212,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59871,48606
COc1cccc(C(=O)O)c1OC,293.15,acetonitrile,CC#N,0.02035,0.3958460748877466,-0.4024736570601133,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59872,48607
COc1cccc(C(=O)O)c1OC,298.15,acetonitrile,CC#N,0.02535,0.4921415733583636,-0.3079099466555877,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59873,48608
COc1cccc(C(=O)O)c1OC,303.15,acetonitrile,CC#N,0.03094,0.5998955818621908,-0.2219243365621891,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59874,48609
COc1cccc(C(=O)O)c1OC,308.15,acetonitrile,CC#N,0.03847,0.7464129164618237,-0.1270208538548581,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59875,48610
COc1cccc(C(=O)O)c1OC,313.15,acetonitrile,CC#N,0.0474399999999999,0.922537451907474,-0.0350159939205627,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59876,48611
COc1cccc(C(=O)O)c1OC,318.15,acetonitrile,CC#N,0.05904,1.1535236530704644,0.0620265041823519,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59877,48612
COc1cccc(C(=O)O)c1OC,323.15,acetonitrile,CC#N,0.07341,1.446321360956027,0.160264800416058,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,59878,48613
NC(=O)c1nc(F)cnc1O,293.15,acetonitrile,CC#N,0.00183,0.0349365043825148,-1.4567205510797976,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59977,48701
NC(=O)c1nc(F)cnc1O,298.15,acetonitrile,CC#N,0.00188,0.0356398500506637,-1.448064131860368,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59978,48702
NC(=O)c1nc(F)cnc1O,303.15,acetonitrile,CC#N,0.0019299999999999,0.0363330895156285,-1.4396976711562608,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59979,48703
NC(=O)c1nc(F)cnc1O,308.15,acetonitrile,CC#N,0.00207,0.0386981376883125,-1.4123099344940169,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59980,48704
NC(=O)c1nc(F)cnc1O,313.15,acetonitrile,CC#N,0.00226,0.0419587674114642,-1.3771772782063658,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59981,48705
NC(=O)c1nc(F)cnc1O,318.15,acetonitrile,CC#N,0.00242,0.0445983662603661,-1.350681050191523,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59982,48706
NC(=O)c1nc(F)cnc1O,323.15,acetonitrile,CC#N,0.00268,0.0490566006694057,-1.3093025491110404,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59983,48707
NC(=O)c1nc(F)cnc1O,328.15,acetonitrile,CC#N,0.00285,0.0517870689460724,-1.2857786685644437,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59984,48708
NC(=O)c1nc(F)cnc1O,333.15,acetonitrile,CC#N,0.00293,0.0528418692804555,-1.2770218276239793,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,59985,48709
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,acetonitrile,CC#N,0.0032,0.0628989450801438,-1.2013566383339729,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60130,48824
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,acetonitrile,CC#N,0.004,0.0781487273917913,-1.1070780898293462,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60131,48825
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,acetonitrile,CC#N,0.005,0.0971107781339058,-1.012732565928145,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60132,48826
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,acetonitrile,CC#N,0.0063,0.1216701785583701,-0.914815854593248,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60133,48827
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,acetonitrile,CC#N,0.0078,0.1498056703049135,-0.8244717478146005,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60134,48828
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,acetonitrile,CC#N,0.0098,0.1872681544557789,-0.7275360695014778,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60135,48829
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,acetonitrile,CC#N,0.0123,0.2339839559379432,-0.6308139207373039,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60136,48830
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,acetonitrile,CC#N,0.0153,0.28987268390552,-0.5377927083705865,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60137,48831
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,acetonitrile,CC#N,0.0189,0.3568454756334818,-0.4475198051978447,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,60138,48832
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,243.15,acetonitrile,CC#N,0.0023,0.0470211359677359,-1.327706883110696,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60317,48957
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,248.15,acetonitrile,CC#N,0.003,0.0609718036670271,-1.2148709574948775,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60318,48958
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,253.15,acetonitrile,CC#N,0.0039,0.0788103608798209,-1.1034166838157236,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60319,48959
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,258.15,acetonitrile,CC#N,0.0051,0.1024971652043168,-0.9892881458584446,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60320,48960
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,263.15,acetonitrile,CC#N,0.0056,0.1118479368897639,-0.9513720223465618,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60321,48961
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,268.15,acetonitrile,CC#N,0.0086,0.1711239490756635,-0.7666892059845669,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60322,48962
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,273.15,acetonitrile,CC#N,0.0117,0.2319521909256686,-0.6346015209575331,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60323,48963
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,278.15,acetonitrile,CC#N,0.0151,0.2983362779169419,-0.5252939328894429,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60324,48964
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,283.15,acetonitrile,CC#N,0.0208,0.4104993186804155,-0.3866875593571628,Fenofibrate,49562-28-9,3339.0,Yes,10.1021/acs.jced.0c00443,60325,48965
O=C(O)c1ccccc1O,243.15,acetonitrile,CC#N,0.0052,0.1066185618459698,-0.9721671798730678,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60335,48975
O=C(O)c1ccccc1O,248.15,acetonitrile,CC#N,0.0061,0.1243626851667703,-0.9053099094937396,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60336,48976
O=C(O)c1ccccc1O,253.15,acetonitrile,CC#N,0.0071,0.143937676310514,-0.8418255127202724,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60337,48977
O=C(O)c1ccccc1O,258.15,acetonitrile,CC#N,0.0084,0.1693806818765687,-0.7711361231246793,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60338,48978
O=C(O)c1ccccc1O,263.15,acetonitrile,CC#N,0.01,0.2006161407705289,-0.6976341283167238,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60339,48979
O=C(O)c1ccccc1O,268.15,acetonitrile,CC#N,0.012,0.2395993076644565,-0.6205144411990058,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60340,48980
O=C(O)c1ccccc1O,273.15,acetonitrile,CC#N,0.0141,0.2802125992836533,-0.5525123412973904,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60341,48981
O=C(O)c1ccccc1O,278.15,acetonitrile,CC#N,0.0159,0.3143975476240636,-0.5025208502200679,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60342,48982
O=C(O)c1ccccc1O,283.15,acetonitrile,CC#N,0.0185,0.3642519915435295,-0.4385980650514496,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.0c00443,60343,48983
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,acetonitrile,CC#N,0.02081,0.4107008683711531,-0.3864743788887353,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60383,49023
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,acetonitrile,CC#N,0.02247,0.4411353526534363,-0.3554281364018755,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60384,49024
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,acetonitrile,CC#N,0.0251,0.4906214405318407,-0.309253476714214,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60385,49025
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,acetonitrile,CC#N,0.02833,0.5516816733297208,-0.2583114429118864,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60386,49026
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,acetonitrile,CC#N,0.03226,0.6263422273107507,-0.2031883076507118,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60387,49027
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,acetonitrile,CC#N,0.0367,0.710762166856496,-0.1482756973027862,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60388,49028
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,acetonitrile,CC#N,0.04187,0.8094875779882326,-0.0917898113362499,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60389,49029
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,acetonitrile,CC#N,0.04801,0.927151354138169,-0.0328493630491928,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60390,49030
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,acetonitrile,CC#N,0.05738,1.1112738094117005,0.045821078981956,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60391,49031
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,acetonitrile,CC#N,0.06712,1.3036563683065427,0.11516313049457,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,60392,49032
O=Cc1cc(C=O)cc(C=O)c1,283.15,acetonitrile,CC#N,0.005025,0.0975987842553355,-1.0105555921128948,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60402,49033
O=Cc1cc(C=O)cc(C=O)c1,288.15,acetonitrile,CC#N,0.006162,0.1189884977489917,-0.924495018486274,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60403,49034
O=Cc1cc(C=O)cc(C=O)c1,293.15,acetonitrile,CC#N,0.00711,0.1364587335189305,-0.8649986637485668,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60404,49035
O=Cc1cc(C=O)cc(C=O)c1,298.15,acetonitrile,CC#N,0.008723,0.1665066639795718,-0.77856838034601,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60405,49036
O=Cc1cc(C=O)cc(C=O)c1,303.15,acetonitrile,CC#N,0.010004,0.189865590703724,-0.7215537352184578,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60406,49037
O=Cc1cc(C=O)cc(C=O)c1,308.15,acetonitrile,CC#N,0.011322,0.2136427103292543,-0.670311921090595,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60407,49038
O=Cc1cc(C=O)cc(C=O)c1,313.15,acetonitrile,CC#N,0.013656,0.2564642101180593,-0.5909732326290873,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60408,49039
O=Cc1cc(C=O)cc(C=O)c1,318.15,acetonitrile,CC#N,0.01529,0.2854634133975867,-0.5444495454837415,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60409,49040
O=Cc1cc(C=O)cc(C=O)c1,323.15,acetonitrile,CC#N,0.017757,0.3300257581680001,-0.4814521625655592,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,60410,49041
O=C(O)[C@@H]1CSCN1,283.15,acetonitrile,CC#N,2.2e-05,0.0004251603401977,-3.371447254112529,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,60479,49090
O=C(O)[C@@H]1CSCN1,293.15,acetonitrile,CC#N,3e-05,0.0005716986358688,-3.242832844055358,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,60480,49091
O=C(O)[C@@H]1CSCN1,303.15,acetonitrile,CC#N,4.8e-05,0.0009019201830172,-3.044831894397056,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,60481,49092
O=C(O)[C@@H]1CSCN1,313.15,acetonitrile,CC#N,6.8e-05,0.0012597086516059,-2.8997298879228595,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,60482,49093
O=C(O)[C@@H]1CSCN1,323.15,acetonitrile,CC#N,9.1e-05,0.0016614148966453,-2.779521899864588,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,60483,49094
O=C(O)COc1ccc(Cl)cc1,283.15,acetonitrile,CC#N,0.007812,0.1521558921874003,-0.8177112250677167,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60589,49190
O=C(O)COc1ccc(Cl)cc1,288.15,acetonitrile,CC#N,0.009385,0.1818143940609526,-0.7403717370998358,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60590,49191
O=C(O)COc1ccc(Cl)cc1,293.15,acetonitrile,CC#N,0.01137,0.2191591219979118,-0.6592404481178982,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60591,49192
O=C(O)COc1ccc(Cl)cc1,298.15,acetonitrile,CC#N,0.01338,0.2566060995231981,-0.5907330246649729,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60592,49193
O=C(O)COc1ccc(Cl)cc1,303.15,acetonitrile,CC#N,0.0159,0.303573539369513,-0.5177360858945551,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60593,49194
O=C(O)COc1ccc(Cl)cc1,308.15,acetonitrile,CC#N,0.01985,0.3778224549503091,-0.4227122344205112,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60594,49195
O=C(O)COc1ccc(Cl)cc1,313.15,acetonitrile,CC#N,0.02413,0.4580332659862882,-0.3391029789620013,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60595,49196
O=C(O)COc1ccc(Cl)cc1,318.15,acetonitrile,CC#N,0.02977,0.5640991599381595,-0.2486445470296026,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60596,49197
O=C(O)COc1ccc(Cl)cc1,323.15,acetonitrile,CC#N,0.03586,0.6789962399438169,-0.1681326306917713,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,60597,49198
Nc1cccc(C(=O)O)c1,283.15,acetonitrile,CC#N,0.001917,0.0371172647714236,-1.4304240351052575,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60646,49242
Nc1cccc(C(=O)O)c1,288.15,acetonitrile,CC#N,0.002254,0.0433543622564946,-1.3629671978738174,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60647,49243
Nc1cccc(C(=O)O)c1,293.15,acetonitrile,CC#N,0.002643,0.050498606637893,-1.2967206048085205,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60648,49244
Nc1cccc(C(=O)O)c1,298.15,acetonitrile,CC#N,0.003132,0.0594490439904613,-1.2258551249478231,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60649,49245
Nc1cccc(C(=O)O)c1,303.15,acetonitrile,CC#N,0.003576,0.0674309614864826,-1.1711406477488857,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60650,49246
Nc1cccc(C(=O)O)c1,308.15,acetonitrile,CC#N,0.004522,0.0847458988098734,-1.0718813098486366,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60651,49247
Nc1cccc(C(=O)O)c1,313.15,acetonitrile,CC#N,0.005609,0.1044864373515358,-0.9809400786022388,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60652,49248
Nc1cccc(C(=O)O)c1,318.15,acetonitrile,CC#N,0.006639,0.1228702892814704,-0.9105531192373694,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60653,49249
Nc1cccc(C(=O)O)c1,323.15,acetonitrile,CC#N,0.007651,0.1407508255449794,-0.8515490492043057,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,60654,49250
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,acetonitrile,CC#N,0.03445,0.6942816954100309,-0.1584642846746157,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60682,49278
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,acetonitrile,CC#N,0.03988,0.8026942346415579,-0.0954498563359836,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60683,49279
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,acetonitrile,CC#N,0.04656,0.9371702406160256,-0.0281815106656058,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60684,49280
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,acetonitrile,CC#N,0.05435,1.0952215832089025,0.0395019937236028,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60685,49281
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,acetonitrile,CC#N,0.06359,1.2849421007164918,0.1088835588689882,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60686,49282
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,acetonitrile,CC#N,0.07257,1.4702189107010215,0.1673820045653199,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60687,49283
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,acetonitrile,CC#N,0.08265,1.6808447087552147,0.2255275913418794,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60688,49284
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,acetonitrile,CC#N,0.09488,1.9417807035287773,0.2882001809658539,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60689,49285
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,acetonitrile,CC#N,0.1084,2.235169897185178,0.3493105398194973,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60690,49286
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,acetonitrile,CC#N,0.1224,2.546138292317104,0.4058819884610474,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,60691,49287
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.3,acetonitrile,CC#N,3.5999999999999994e-05,0.000690758196724,-3.1606739529248284,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60886,49468
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.2,acetonitrile,CC#N,4.5e-05,0.0008575463685815,-3.066742387816196,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60887,49469
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.25,acetonitrile,CC#N,5.5e-05,0.0010406792520704,-2.9826831038423824,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60888,49470
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.15,acetonitrile,CC#N,6.1e-05,0.0011462051339663,-2.940737650625896,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60889,49471
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.25,acetonitrile,CC#N,7.6e-05,0.0014176919475865,-2.848418127402218,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60890,49472
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.2,acetonitrile,CC#N,8.7e-05,0.0016113606424752,-2.7928072482162087,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60891,49473
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,317.95,acetonitrile,CC#N,9.8e-05,0.0018026403334165,-2.7440909159810203,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60892,49474
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.55,acetonitrile,CC#N,0.000121,0.0022075998925935,-2.6560796357365213,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60893,49475
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.45,acetonitrile,CC#N,0.000146,0.0026446083341692,-2.5776386377702654,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60894,49476
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.15,acetonitrile,CC#N,0.000169,0.0030394591293387,-2.517203692063058,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60895,49477
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.25,acetonitrile,CC#N,0.000194,0.0034632797301568,-2.460512428936469,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,60896,49478
Nc1ccccn1,273.15,acetonitrile,CC#N,0.03302,0.6690537202208816,-0.1745390100963942,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60944,49526
Nc1ccccn1,278.15,acetonitrile,CC#N,0.04,0.8107930466898347,-0.0910899844452159,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60945,49527
Nc1ccccn1,283.15,acetonitrile,CC#N,0.05115,1.0417621794891787,0.0177685865989794,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60946,49528
Nc1ccccn1,288.15,acetonitrile,CC#N,0.06385,1.3089237434436276,0.1169143457361436,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60947,49529
Nc1ccccn1,293.15,acetonitrile,CC#N,0.07643,1.576982646745862,0.1978269143409632,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60948,49530
Nc1ccccn1,298.15,acetonitrile,CC#N,0.09278,1.9350960620870905,0.2867025291475983,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60949,49531
Nc1ccccn1,303.15,acetonitrile,CC#N,0.1185,2.5258180082609485,0.4024020553026847,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60950,49532
Nc1ccccn1,308.15,acetonitrile,CC#N,0.1527,3.36218517892958,0.5266216293808276,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60951,49533
Nc1ccccn1,313.15,acetonitrile,CC#N,0.2028,4.71229344358728,0.6732323269748489,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,60952,49534
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,286.3,acetonitrile,CC#N,0.000684,0.0131696004570564,-1.8804274005832269,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,61252,49789
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,293.1,acetonitrile,CC#N,0.0009809999999999,0.0187146575110036,-1.727818116315642,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,61253,49790
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,297.9,acetonitrile,CC#N,0.001318,0.0249823760821848,-1.602366258103325,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,61254,49791
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,301.4,acetonitrile,CC#N,0.001632,0.0307905820848485,-1.511582100838659,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,61255,49792
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,304.4,acetonitrile,CC#N,0.00195,0.0366448671423457,-1.4359868485226823,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,61256,49793
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,311.1,acetonitrile,CC#N,0.002917,0.0543448630075042,-1.264841501677653,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,61257,49794
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,322.0,acetonitrile,CC#N,0.005779,0.106277157276721,-0.9735600707045984,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,61258,49795
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,326.4,acetonitrile,CC#N,0.007291,0.133421419115547,-0.874774444355197,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,61259,49796
c1ccc2[nH]cnc2c1,283.15,acetonitrile,CC#N,0.005131,0.0996682026662898,-1.001443373374962,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61401,49920
c1ccc2[nH]cnc2c1,288.15,acetonitrile,CC#N,0.006298,0.1216313082999722,-0.914954621841192,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61402,49921
c1ccc2[nH]cnc2c1,293.15,acetonitrile,CC#N,0.007542,0.1448129042300141,-0.83919273657682,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61403,49922
c1ccc2[nH]cnc2c1,298.15,acetonitrile,CC#N,0.009052,0.1728440590201277,-0.7623455433944537,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61404,49923
c1ccc2[nH]cnc2c1,303.15,acetonitrile,CC#N,0.01072,0.203601783407609,-0.691218422206146,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61405,49924
c1ccc2[nH]cnc2c1,308.15,acetonitrile,CC#N,0.01235,0.2332833204616758,-0.6321163117438053,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61406,49925
c1ccc2[nH]cnc2c1,313.15,acetonitrile,CC#N,0.01479,0.278080815900496,-0.5558289709917721,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61407,49926
c1ccc2[nH]cnc2c1,318.15,acetonitrile,CC#N,0.0166499999999999,0.3112844548775823,-0.5068425668518747,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61408,49927
c1ccc2[nH]cnc2c1,323.15,acetonitrile,CC#N,0.01943,0.3617357099464444,-0.441608616294583,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,61409,49928
CC[C@H](C)[C@H](N)C(=O)O,283.15,acetonitrile,CC#N,0.0001535,0.0029668497957109,-2.52770444038526,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61410,49929
CC[C@H](C)[C@H](N)C(=O)O,288.15,acetonitrile,CC#N,0.0001851,0.0035529222182568,-2.449414300124402,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61411,49930
CC[C@H](C)[C@H](N)C(=O)O,293.15,acetonitrile,CC#N,0.0002761,0.0052628283330221,-2.278780795902753,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61412,49931
CC[C@H](C)[C@H](N)C(=O)O,298.15,acetonitrile,CC#N,0.0003034,0.0057425943350474,-2.2408918618092,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61413,49932
CC[C@H](C)[C@H](N)C(=O)O,303.15,acetonitrile,CC#N,0.0003744,0.007037274504192,-2.1525955080417125,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61414,49933
CC[C@H](C)[C@H](N)C(=O)O,308.15,acetonitrile,CC#N,0.0004514,0.0084251460529788,-2.074422561738169,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61415,49934
CC[C@H](C)[C@H](N)C(=O)O,313.15,acetonitrile,CC#N,0.0005251,0.009731993104776,-2.011798207443516,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61416,49935
CC[C@H](C)[C@H](N)C(=O)O,318.15,acetonitrile,CC#N,0.0005821,0.0107078380260598,-1.9702982068650483,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61417,49936
CC[C@H](C)[C@H](N)C(=O)O,323.15,acetonitrile,CC#N,0.0006997,0.012782418764019,-1.8933869586601293,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,61418,49937
Nc1ncccn1,272.65,acetonitrile,CC#N,0.01081,0.2142615701477754,-0.6690557168229208,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61467,49986
Nc1ncccn1,278.25,acetonitrile,CC#N,0.0127599999999999,0.2514718496123575,-0.599510623897401,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61468,49987
Nc1ncccn1,283.55,acetonitrile,CC#N,0.01559,0.3058789925109315,-0.514450348938396,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61469,49988
Nc1ncccn1,288.15,acetonitrile,CC#N,0.01763,0.3444102806965801,-0.4629238932719368,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61470,49989
Nc1ncccn1,293.15,acetonitrile,CC#N,0.0203199999999999,0.3952504141953201,-0.4031276662846902,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61471,49990
Nc1ncccn1,297.85,acetonitrile,CC#N,0.02512,0.4878033373855188,-0.3117552327161041,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61472,49991
Nc1ncccn1,302.65,acetonitrile,CC#N,0.03077,0.5969198594750548,-0.2240839719259601,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61473,49992
Nc1ncccn1,307.25,acetonitrile,CC#N,0.03659,0.7094307825564795,-0.1490899712004496,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61474,49993
Nc1ncccn1,312.55,acetonitrile,CC#N,0.04488,0.8710416054368935,-0.0599611003538539,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61475,49994
Nc1ncccn1,317.35,acetonitrile,CC#N,0.05311,1.0325158052186654,0.0138967083349424,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61476,49995
Nc1ncccn1,323.35,acetonitrile,CC#N,0.0661,1.2915496319941064,0.1111111000075956,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,61477,49996
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,288.5,acetonitrile,CC#N,0.000877,0.0168370972120421,-1.7737327806189114,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,61501,50020
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,293.5,acetonitrile,CC#N,0.00105,0.0200210957326051,-1.6985121577457176,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,61502,50021
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,298.4,acetonitrile,CC#N,0.00137,0.0259509943106815,-1.585845997531533,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,61503,50022
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,303.3,acetonitrile,CC#N,0.00158,0.0297273832037726,-1.526843318517215,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,61504,50023
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,308.3,acetonitrile,CC#N,0.00204,0.0381259880511544,-1.4187788925735791,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,61505,50024
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,313.2,acetonitrile,CC#N,0.00273,0.0506973905392904,-1.2950143937939218,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,61506,50025
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,278.15,acetonitrile,CC#N,0.003906,0.0763050308192719,-1.1174468279032657,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61507,50026
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,283.15,acetonitrile,CC#N,0.004573,0.088779418373084,-1.0516877045256503,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61508,50027
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,288.15,acetonitrile,CC#N,0.005294,0.1021381730051427,-0.9908119148462646,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61509,50028
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,293.15,acetonitrile,CC#N,0.006469,0.1240762333495776,-0.906311399110662,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61510,50029
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,298.15,acetonitrile,CC#N,0.007763,0.1480385918277894,-0.829625054651833,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61511,50030
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,303.15,acetonitrile,CC#N,0.009065,0.1718813127572462,-0.7647713380166954,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61512,50031
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,308.15,acetonitrile,CC#N,0.010773,0.2031704287433184,-0.6921395029243917,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61513,50032
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,313.15,acetonitrile,CC#N,0.012364,0.2318962634287863,-0.6347062491426648,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61514,50033
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,318.15,acetonitrile,CC#N,0.013508,0.2517380140336192,-0.5990511982837006,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61515,50034
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,323.15,acetonitrile,CC#N,0.014933,0.2767441695846092,-0.5579215200207099,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61516,50035
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,328.15,acetonitrile,CC#N,0.016788,0.3093775209527315,-0.509511244873387,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61517,50036
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,333.15,acetonitrile,CC#N,0.018842,0.3453220031681535,-0.4617757484676096,Gibberellin A4,468-44-0,92109.0,No,10.1021/acs.jced.5b00190,61518,50037
O=C1OC(=O)c2cc(Cl)ccc21,283.15,acetonitrile,CC#N,0.1018,2.190257810723993,0.3404952377556056,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61529,50048
O=C1OC(=O)c2cc(Cl)ccc21,288.15,acetonitrile,CC#N,0.1209,2.639288750003051,0.4214869065796272,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61530,50049
O=C1OC(=O)c2cc(Cl)ccc21,293.15,acetonitrile,CC#N,0.143,3.1797142101164666,0.5023880877369494,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61531,50050
O=C1OC(=O)c2cc(Cl)ccc21,298.15,acetonitrile,CC#N,0.1674,3.804344382626049,0.5802798239079753,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61532,50051
O=C1OC(=O)c2cc(Cl)ccc21,303.15,acetonitrile,CC#N,0.1936,4.510875652804989,0.6542608554628276,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61533,50052
O=C1OC(=O)c2cc(Cl)ccc21,308.15,acetonitrile,CC#N,0.2211,5.295742227409223,0.7239268374704833,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61534,50053
O=C1OC(=O)c2cc(Cl)ccc21,313.15,acetonitrile,CC#N,0.2491,6.145019842113459,0.7885232895506213,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61535,50054
O=C1OC(=O)c2cc(Cl)ccc21,318.15,acetonitrile,CC#N,0.2771,7.047086762056777,0.8480096184605918,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61536,50055
O=C1OC(=O)c2cc(Cl)ccc21,323.15,acetonitrile,CC#N,0.3044,7.98881308383711,0.9024822599860204,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61537,50056
O=C1OC(=O)c2cc(Cl)ccc21,328.15,acetonitrile,CC#N,0.3306,8.948579612714123,0.951754106230469,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,61538,50057
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,acetonitrile,CC#N,0.003593,0.0706515769792123,-1.1508781400330224,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61603,50106
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,acetonitrile,CC#N,0.003816,0.0747967443874261,-1.1261173048808093,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61604,50107
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,acetonitrile,CC#N,0.004031,0.0787568312959151,-1.1037117655961652,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61605,50108
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,acetonitrile,CC#N,0.004489,0.0871413036376067,-1.0597759472877557,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61606,50109
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,acetonitrile,CC#N,0.004736,0.0916401358587404,-1.0379142756299824,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61607,50110
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,acetonitrile,CC#N,0.005032,0.0970577915009809,-1.012969595050916,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61608,50111
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,acetonitrile,CC#N,0.005553,0.1064091327710726,-0.9730210962715324,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61609,50112
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,acetonitrile,CC#N,0.005836,0.1114766505823549,-0.9528160885365368,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61610,50113
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,acetonitrile,CC#N,0.006181,0.1176825919125292,-0.929287775011042,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61611,50114
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,acetonitrile,CC#N,0.006794,0.1285263663921041,-0.891007770356112,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61612,50115
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,acetonitrile,CC#N,0.007089,0.1336685262465966,-0.8739708402065783,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61613,50116
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,acetonitrile,CC#N,0.007492,0.1408262294415978,-0.8513164485969889,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61614,50117
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,acetonitrile,CC#N,0.008217,0.153471696347689,-0.8139717065282877,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61615,50118
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,acetonitrile,CC#N,0.008579,0.1596878669666667,-0.7967280801645886,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61616,50119
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,acetonitrile,CC#N,0.008945,0.1659334356664885,-0.7800660946123495,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61617,50120
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,acetonitrile,CC#N,0.009763,0.1799870773540995,-0.7447586750926599,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,61618,50121
On1nnc2ccccc21,278.15,acetonitrile,CC#N,0.002291,0.0446830136634969,-1.34985754340582,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61659,50162
On1nnc2ccccc21,280.65,acetonitrile,CC#N,0.002488,0.0483677319106826,-1.3154442773369877,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61660,50163
On1nnc2ccccc21,283.15,acetonitrile,CC#N,0.002707,0.0524548917973836,-1.2802140044857588,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61661,50164
On1nnc2ccccc21,285.65,acetonitrile,CC#N,0.002952,0.0570180830851366,-1.2439873875095726,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61662,50165
On1nnc2ccccc21,288.15,acetonitrile,CC#N,0.003221,0.0620141407811306,-1.2075092691633509,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61663,50166
On1nnc2ccccc21,290.65,acetonitrile,CC#N,0.003476,0.0667071149758214,-1.1758278417964498,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61664,50167
On1nnc2ccccc21,293.15,acetonitrile,CC#N,0.003805,0.0727852160832501,-1.1379568243337366,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61665,50168
On1nnc2ccccc21,295.65,acetonitrile,CC#N,0.004143,0.0790031874874107,-1.1023553861745283,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61666,50169
On1nnc2ccccc21,298.15,acetonitrile,CC#N,0.004491,0.0853608323450643,-1.0687413588002443,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61667,50170
On1nnc2ccccc21,300.65,acetonitrile,CC#N,0.004882,0.0925070306727349,-1.0338252589762205,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61668,50171
On1nnc2ccccc21,303.15,acetonitrile,CC#N,0.005309,0.1002837483683006,-0.9987694415143268,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61669,50172
On1nnc2ccccc21,305.65,acetonitrile,CC#N,0.005802,0.1092595342382353,-0.9615406551686394,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61670,50173
On1nnc2ccccc21,308.15,acetonitrile,CC#N,0.006311,0.1184861250563668,-0.9263325033607096,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61671,50174
On1nnc2ccccc21,310.65,acetonitrile,CC#N,0.006854,0.1282821473443815,-0.8918337789274896,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61672,50175
On1nnc2ccccc21,313.15,acetonitrile,CC#N,0.007493,0.1398472145120456,-0.8543461795183789,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,61673,50176
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,acetonitrile,CC#N,0.0102,0.1963747270855883,-0.7069144055181339,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61704,50207
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,acetonitrile,CC#N,0.0127,0.2433970783113734,-0.6136846392565865,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61705,50208
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,acetonitrile,CC#N,0.01534,0.2927150722418292,-0.5335549146590396,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61706,50209
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,acetonitrile,CC#N,0.01913,0.363850785602629,-0.4390766830415032,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61707,50210
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,acetonitrile,CC#N,0.02314,0.4387960346747748,-0.3577373057250508,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61708,50211
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,acetonitrile,CC#N,0.02792,0.5280374480858152,-0.2773352764807422,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61709,50212
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,acetonitrile,CC#N,0.03419,0.6462560000340465,-0.1895954117593842,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61710,50213
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,328.15,acetonitrile,CC#N,0.04051,0.7649952797075603,-0.1163412445892374,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61711,50214
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,333.15,acetonitrile,CC#N,0.04913,0.9290986304254932,-0.0319381801120012,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,61712,50215
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,acetonitrile,CC#N,3.625e-05,0.0007005582710007,-3.154555735151105,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61979,50437
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,acetonitrile,CC#N,4.071e-05,0.0007812997199506,-3.10718233135908,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61980,50438
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,acetonitrile,CC#N,4.606e-05,0.0008777620695523,-3.0566231901121683,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61981,50439
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,acetonitrile,CC#N,5.169e-05,0.0009781146376192,-3.009610241768841,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61982,50440
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,acetonitrile,CC#N,5.821e-05,0.0010937772899486,-2.961071098105614,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61983,50441
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,acetonitrile,CC#N,6.667e-05,0.0012438820743819,-2.9052207907648,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61984,50442
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,acetonitrile,CC#N,7.462e-05,0.0013823541456719,-2.859380680689782,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61985,50443
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,acetonitrile,CC#N,8.497e-05,0.0015622618921057,-2.806246160751608,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61986,50444
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,acetonitrile,CC#N,9.557e-05,0.001744858762339,-2.7582397212659804,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,61987,50445
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,acetonitrile,CC#N,8.466e-05,0.001636196817309,-2.7861644564531582,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62007,50465
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,acetonitrile,CC#N,0.0001007,0.0019327340235937,-2.7138279080166536,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62008,50466
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,acetonitrile,CC#N,0.0001229,0.0023422763489435,-2.6303618668464845,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62009,50467
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,acetonitrile,CC#N,0.0001463,0.0027686537431355,-2.5577313551422884,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62010,50468
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,acetonitrile,CC#N,0.0001752,0.003292427484892,-2.482483781516684,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62011,50469
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,acetonitrile,CC#N,0.0002104,0.0039260598821827,-2.4060430806139594,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62012,50470
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,acetonitrile,CC#N,0.00025,0.0046321249114396,-2.3342197377915213,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62013,50471
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,acetonitrile,CC#N,0.0002975,0.0054710100092255,-2.2619324906790355,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62014,50472
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,acetonitrile,CC#N,0.0003538,0.0064611332000405,-2.1896913056327416,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,62015,50473
Cc1cccc(C(=O)O)c1N,278.15,acetonitrile,CC#N,0.02267,0.4513688118066623,-0.3454684526313413,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62062,50520
Cc1cccc(C(=O)O)c1N,283.15,acetonitrile,CC#N,0.02746,0.5456492602297629,-0.2630864292602039,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62063,50521
Cc1cccc(C(=O)O)c1N,288.15,acetonitrile,CC#N,0.03293,0.6534806095442917,-0.1847672945300373,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62064,50522
Cc1cccc(C(=O)O)c1N,293.15,acetonitrile,CC#N,0.03896,0.77252111088279,-0.1120896436641247,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62065,50523
Cc1cccc(C(=O)O)c1N,298.15,acetonitrile,CC#N,0.04615,0.915487456304202,-0.0383476018758713,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62066,50524
Cc1cccc(C(=O)O)c1N,303.15,acetonitrile,CC#N,0.05401,1.0727379710392229,0.0304936533463284,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62067,50525
Cc1cccc(C(=O)O)c1N,308.15,acetonitrile,CC#N,0.06281,1.2503193321532864,0.0970209461924998,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62068,50526
Cc1cccc(C(=O)O)c1N,313.15,acetonitrile,CC#N,0.07266,1.4514031682713415,0.1617880667689896,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62069,50527
Cc1cccc(C(=O)O)c1N,318.15,acetonitrile,CC#N,0.08341,1.6729937704922444,0.2234943238399317,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,62070,50528
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,273.15,acetonitrile,CC#N,0.000444,0.0087031657038268,-2.0603227476539856,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,62181,50630
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,278.15,acetonitrile,CC#N,0.000458,0.0089163208441612,-2.0498143122934427,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,62182,50631
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,283.15,acetonitrile,CC#N,0.000476,0.0092031020245197,-2.036065763408588,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,62183,50632
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,288.15,acetonitrile,CC#N,0.000496,0.0095234877119674,-2.021203974234138,Lenalidomide,191732-72-6,216326.0,Yes,10.1021/acs.jced.9b00331,62184,50633
O=C(O)c1cccnc1Cl,273.15,acetonitrile,CC#N,0.001051,0.0206139307246721,-1.6858391877808068,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,62361,50803
O=C(O)c1cccnc1Cl,278.15,acetonitrile,CC#N,0.001366,0.0266173986091796,-1.5748343915692502,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,62362,50804
O=C(O)c1cccnc1Cl,283.15,acetonitrile,CC#N,0.001738,0.0336454036585074,-1.4730742569107425,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,62363,50805
O=C(O)c1cccnc1Cl,288.15,acetonitrile,CC#N,0.002136,0.0410798433934016,-1.3863712207103758,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,62364,50806
O=C(O)c1cccnc1Cl,293.15,acetonitrile,CC#N,0.002625,0.0501537836115836,-1.299696298144079,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,62365,50807
O=C(O)c1cccnc1Cl,298.15,acetonitrile,CC#N,0.00324,0.0615056745074903,-1.2110848144098825,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,62366,50808
O=C(O)c1cccnc1Cl,303.15,acetonitrile,CC#N,0.003987,0.0752120195681146,-1.1237127496346824,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,62367,50809
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,acetonitrile,CC#N,0.000983,0.0192788911788216,-1.7149179480663392,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,62406,50833
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,acetonitrile,CC#N,0.001154,0.0224816680660699,-1.6481714686806583,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,62407,50834
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,acetonitrile,CC#N,0.001362,0.0263566087850227,-1.5791104696735008,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,62408,50835
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,acetonitrile,CC#N,0.00308,0.0572297796856406,-1.2423779259681569,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,62414,50836
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.15,acetonitrile,CC#N,0.0024,0.0455213966275253,-1.3417844219573876,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62593,50993
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.15,acetonitrile,CC#N,0.0028,0.0527572054748204,-1.2777182168976138,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62594,50994
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.15,acetonitrile,CC#N,0.0032,0.0598910252608117,-1.222638252263899,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62595,50995
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.15,acetonitrile,CC#N,0.0036,0.0669268597702221,-1.174399551755181,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62596,50996
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.15,acetonitrile,CC#N,0.0042,0.0775404801400872,-1.110471514116211,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62597,50997
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,acetonitrile,CC#N,0.0048,0.0880497354098689,-1.0552719447529963,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62598,50998
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,328.15,acetonitrile,CC#N,0.0052,0.0947118963021028,-1.0235954679463006,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62599,50999
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,acetonitrile,CC#N,0.0062,0.1121834775407786,-0.9500711015580744,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62600,51000
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.15,acetonitrile,CC#N,0.0064,0.1149834064905038,-0.9393648291209568,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62601,51001
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,acetonitrile,CC#N,0.0075,0.1338830145018282,-0.873274517655978,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62602,51002
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,348.15,acetonitrile,CC#N,0.0085,0.1507384540268097,-0.8217759431644589,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,62603,51003
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.0,acetonitrile,CC#N,0.01258,0.2411364100260918,-0.6177372090354363,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,62761,51139
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.0,acetonitrile,CC#N,0.01422,0.2710929865065116,-0.5668817179817472,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,62762,51140
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.0,acetonitrile,CC#N,0.01682,0.3192156585454586,-0.4959158132702635,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,62763,51141
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.0,acetonitrile,CC#N,0.01964,0.371122494548442,-0.4304827213122592,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,62764,51142
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.0,acetonitrile,CC#N,0.02351,0.4427857493797652,-0.3538063649056081,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/je301237t,62765,51143
CC1(C)COP(=O)(C(C)(C)O)OC1,278.65,acetonitrile,CC#N,0.00174,0.0338943798914665,-1.4698723072384687,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62766,51144
CC1(C)COP(=O)(C(C)(C)O)OC1,283.65,acetonitrile,CC#N,0.00222,0.042967241443638,-1.366862527727841,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62767,51145
CC1(C)COP(=O)(C(C)(C)O)OC1,288.85,acetonitrile,CC#N,0.00295,0.056725620325039,-1.2462207461743018,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62768,51146
CC1(C)COP(=O)(C(C)(C)O)OC1,293.75,acetonitrile,CC#N,0.00357,0.0682198782378654,-1.1660890600777027,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62769,51147
CC1(C)COP(=O)(C(C)(C)O)OC1,298.25,acetonitrile,CC#N,0.00413,0.0784653148550551,-1.1053222782349392,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62770,51148
CC1(C)COP(=O)(C(C)(C)O)OC1,303.2,acetonitrile,CC#N,0.00513,0.096878152055689,-1.01377415392437,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62771,51149
CC1(C)COP(=O)(C(C)(C)O)OC1,308.15,acetonitrile,CC#N,0.00629,0.1180893640794522,-0.92778921610039,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62772,51150
CC1(C)COP(=O)(C(C)(C)O)OC1,312.9,acetonitrile,CC#N,0.00754,0.1407610607139399,-0.8515174691707807,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62773,51151
CC1(C)COP(=O)(C(C)(C)O)OC1,318.3,acetonitrile,CC#N,0.00901,0.1671377074916278,-0.7769255590347289,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62774,51152
CC1(C)COP(=O)(C(C)(C)O)OC1,322.8,acetonitrile,CC#N,0.0111,0.2049893297216688,-0.6882687446203679,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62775,51153
CC1(C)COP(=O)(C(C)(C)O)OC1,328.0,acetonitrile,CC#N,0.0135,0.2480109434059246,-0.6055291556417276,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62776,51154
CC1(C)COP(=O)(C(C)(C)O)OC1,332.65,acetonitrile,CC#N,0.0165,0.3019585722281455,-0.5200526368006987,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,62777,51155
c1ccc2c(c1)sc1ccccc12,288.15,acetonitrile,CC#N,0.008453,0.1636049539186446,-0.7862035501331677,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,62816,51186
Clc1ccc2c(Cl)ccnc2c1,299.8,acetonitrile,CC#N,0.0060267,0.1144671080051762,-0.941319289429041,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,62882,51223
Clc1ccc2c(Cl)ccnc2c1,303.2,acetonitrile,CC#N,0.0081413,0.154212212250341,-0.8118812326214724,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,62883,51224
Clc1ccc2c(Cl)ccnc2c1,308.1,acetonitrile,CC#N,0.012675,0.2395061603199045,-0.6206833116501103,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,62884,51225
Clc1ccc2c(Cl)ccnc2c1,313.3,acetonitrile,CC#N,0.0208271,0.3938603704472392,-0.4046577149560794,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,62885,51226
Clc1ccc2c(Cl)ccnc2c1,318.1,acetonitrile,CC#N,0.0306787,0.5819889207802553,-0.2350852828583552,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,62886,51227
Clc1ccc2c(Cl)ccnc2c1,323.2,acetonitrile,CC#N,0.0488633,0.9376602961988084,-0.0279544731429111,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,62887,51228
Clc1ccc2c(Cl)ccnc2c1,328.3,acetonitrile,CC#N,0.0788004,1.5495876782981763,0.1902161543886582,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,62888,51229
Clc1ccc2c(Cl)ccnc2c1,333.4,acetonitrile,CC#N,0.129711,2.679574689959787,0.4280658669908668,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,62889,51230
Brc1cc(Br)cc(Br)c1,288.15,DMF,CN(C)C=O,0.009982,0.1315436645691156,-0.8809300636476836,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63013,51325
Brc1cc(Br)cc(Br)c1,293.15,DMF,CN(C)C=O,0.01268,0.1667051426690529,-0.7780510024614841,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63014,51326
Brc1cc(Br)cc(Br)c1,298.15,DMF,CN(C)C=O,0.0160799999999999,0.2111740493267593,-0.6753594522681865,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63015,51327
Brc1cc(Br)cc(Br)c1,303.15,DMF,CN(C)C=O,0.02017,0.2644370451796115,-0.5776777042918902,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63016,51328
Brc1cc(Br)cc(Br)c1,308.15,DMF,CN(C)C=O,0.02443,0.3200819682842095,-0.4947387910081434,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63017,51329
Brc1cc(Br)cc(Br)c1,313.15,DMF,CN(C)C=O,0.02952,0.3867573097252186,-0.4125614693717708,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63018,51330
Brc1cc(Br)cc(Br)c1,318.15,DMF,CN(C)C=O,0.03548,0.4653177067671454,-0.3322504209140813,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63019,51331
Brc1cc(Br)cc(Br)c1,323.15,DMF,CN(C)C=O,0.04405,0.5798321671947674,-0.2366976950733417,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63020,51332
Brc1cc(Br)cc(Br)c1,328.15,DMF,CN(C)C=O,0.05212,0.6882746321413794,-0.1622382370190462,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,63021,51333
Cc1ccc(S(C)(=O)=O)cc1,278.15,DMF,CN(C)C=O,0.1227999999999999,1.8449193406079272,0.2659773836687217,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63183,51466
Cc1ccc(S(C)(=O)=O)cc1,283.15,DMF,CN(C)C=O,0.1459,2.2399516700482227,0.3502386479512148,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63184,51467
Cc1ccc(S(C)(=O)=O)cc1,288.15,DMF,CN(C)C=O,0.1769,2.803952762036482,0.4477706928325312,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63185,51468
Cc1ccc(S(C)(=O)=O)cc1,293.15,DMF,CN(C)C=O,0.2082,3.413130598888402,0.5331529062954673,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63186,51469
Cc1ccc(S(C)(=O)=O)cc1,298.15,DMF,CN(C)C=O,0.2437,4.163664432574885,0.6194757206094925,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63187,51470
Cc1ccc(S(C)(=O)=O)cc1,303.15,DMF,CN(C)C=O,0.2822,5.050340796727895,0.703320685275996,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63188,51471
Cc1ccc(S(C)(=O)=O)cc1,308.15,DMF,CN(C)C=O,0.3322,6.358422645385562,0.8033493921629365,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63189,51472
Cc1ccc(S(C)(=O)=O)cc1,313.15,DMF,CN(C)C=O,0.3885,8.077990330239825,0.9073033289619716,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63190,51473
Cc1ccc(S(C)(=O)=O)cc1,318.15,DMF,CN(C)C=O,0.4495,10.328793104029938,1.0140495781622534,1-methyl-4-(methylsulfonyl)benzene,3185-99-7,18521.0,No,10.1016/j.jct.2016.08.021,63191,51474
COc1cc(Cl)nc(N)n1,273.15,DMF,CN(C)C=O,0.04959,0.6910912100399345,-0.1604646307691723,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63201,51484
COc1cc(Cl)nc(N)n1,278.15,DMF,CN(C)C=O,0.05438,0.7578795596277152,-0.1203998059049904,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63202,51485
COc1cc(Cl)nc(N)n1,283.15,DMF,CN(C)C=O,0.0595,0.8295646623341534,-0.0811497562334675,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63203,51486
COc1cc(Cl)nc(N)n1,288.15,DMF,CN(C)C=O,0.06483,0.9044424065287786,-0.0436190831138494,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63204,51487
COc1cc(Cl)nc(N)n1,293.15,DMF,CN(C)C=O,0.07116,0.9944494414231426,-0.0024172918448205,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63205,51488
COc1cc(Cl)nc(N)n1,298.15,DMF,CN(C)C=O,0.07749,1.0853976328996844,0.0355888701090127,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63206,51489
COc1cc(Cl)nc(N)n1,303.15,DMF,CN(C)C=O,0.08459,1.187054072818295,0.0744705024354136,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63207,51490
COc1cc(Cl)nc(N)n1,308.15,DMF,CN(C)C=O,0.09261,1.3045480327139725,0.1154600742055699,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63208,51491
COc1cc(Cl)nc(N)n1,313.15,DMF,CN(C)C=O,0.101,1.4284677806775348,0.1548704492467564,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63209,51492
COc1cc(Cl)nc(N)n1,318.15,DMF,CN(C)C=O,0.11,1.5634351936971986,0.1940798839140886,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63210,51493
COc1cc(Cl)nc(N)n1,323.15,DMF,CN(C)C=O,0.1197,1.7110197330961383,0.233255018264271,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,63211,51494
O=Cc1cccc([N+](=O)[O-])c1,273.15,DMF,CN(C)C=O,0.324,6.348199585913172,0.8026505724145934,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63212,51495
O=Cc1cccc([N+](=O)[O-])c1,275.65,DMF,CN(C)C=O,0.3472,7.026934103504793,0.8467658808720085,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63213,51496
O=Cc1cccc([N+](=O)[O-])c1,278.15,DMF,CN(C)C=O,0.3678,7.667166125385946,0.884634873267556,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63214,51497
O=Cc1cccc([N+](=O)[O-])c1,280.65,DMF,CN(C)C=O,0.3933,8.52189512427727,0.9305361852002793,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63215,51498
O=Cc1cccc([N+](=O)[O-])c1,283.15,DMF,CN(C)C=O,0.4188,9.448723608376284,0.9753731453052014,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63216,51499
O=Cc1cccc([N+](=O)[O-])c1,285.65,DMF,CN(C)C=O,0.4465,10.551130548234651,1.0232989965582788,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63217,51500
O=Cc1cccc([N+](=O)[O-])c1,288.15,DMF,CN(C)C=O,0.4717,11.648787616330956,1.0662807271700492,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63218,51501
O=Cc1cccc([N+](=O)[O-])c1,290.65,DMF,CN(C)C=O,0.5028,13.160037355690603,1.1192571220550849,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63219,51502
O=Cc1cccc([N+](=O)[O-])c1,293.15,DMF,CN(C)C=O,0.5285,14.54959729697069,1.1628509731072336,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63220,51503
O=Cc1cccc([N+](=O)[O-])c1,295.65,DMF,CN(C)C=O,0.5608,16.531993939030617,1.2183252373884004,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63221,51504
O=Cc1cccc([N+](=O)[O-])c1,298.15,DMF,CN(C)C=O,0.5942,18.920599659813337,1.2769348965911944,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63222,51505
O=Cc1cccc([N+](=O)[O-])c1,300.65,DMF,CN(C)C=O,0.6272,21.67129989705272,1.335884962135947,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63223,51506
O=Cc1cccc([N+](=O)[O-])c1,303.15,DMF,CN(C)C=O,0.6603,24.969674456944794,1.3974128802578705,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,63224,51507
c1ccc(-c2nnn[nH]2)cc1,283.15,DMF,CN(C)C=O,0.2082,3.447920993066356,0.5375573056827121,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63264,51547
c1ccc(-c2nnn[nH]2)cc1,285.65,DMF,CN(C)C=O,0.2195,3.6783815510897546,0.5656567757281591,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63265,51548
c1ccc(-c2nnn[nH]2)cc1,288.15,DMF,CN(C)C=O,0.2312,3.923466210043088,0.5936699166992893,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63266,51549
c1ccc(-c2nnn[nH]2)cc1,290.65,DMF,CN(C)C=O,0.2439,4.197836653335478,0.6230255352622833,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63267,51550
c1ccc(-c2nnn[nH]2)cc1,293.15,DMF,CN(C)C=O,0.2565,4.478102965394341,0.6510940751269979,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63268,51551
c1ccc(-c2nnn[nH]2)cc1,295.65,DMF,CN(C)C=O,0.269,4.764468576081426,0.6780144669163812,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63269,51552
c1ccc(-c2nnn[nH]2)cc1,298.15,DMF,CN(C)C=O,0.282,5.075033997234492,0.7054389558979374,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63270,51553
c1ccc(-c2nnn[nH]2)cc1,300.65,DMF,CN(C)C=O,0.2956,5.405550121356454,0.7328398985690576,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63271,51554
c1ccc(-c2nnn[nH]2)cc1,303.15,DMF,CN(C)C=O,0.3084,5.728310025090351,0.7580265146319225,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63272,51555
c1ccc(-c2nnn[nH]2)cc1,305.65,DMF,CN(C)C=O,0.3221,6.088968172408654,0.7845437039636342,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63273,51556
c1ccc(-c2nnn[nH]2)cc1,308.15,DMF,CN(C)C=O,0.3356,6.456371431316326,0.8099885071432187,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63274,51557
c1ccc(-c2nnn[nH]2)cc1,310.65,DMF,CN(C)C=O,0.3501,6.867780555815616,0.836816409825957,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63275,51558
c1ccc(-c2nnn[nH]2)cc1,313.15,DMF,CN(C)C=O,0.3646,7.29588905092436,0.8630782210251714,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63276,51559
c1ccc(-c2nnn[nH]2)cc1,315.65,DMF,CN(C)C=O,0.379,7.74032104775344,0.8887589744265787,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63277,51560
c1ccc(-c2nnn[nH]2)cc1,318.15,DMF,CN(C)C=O,0.3932,8.196815172948213,0.9136451424461816,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,63278,51561
Clc1ncnc2nc[nH]c12,283.15,DMF,CN(C)C=O,0.0555199999999999,0.7708125366508388,-0.1130512305059404,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63308,51591
Clc1ncnc2nc[nH]c12,288.15,DMF,CN(C)C=O,0.06446,0.898924882179704,-0.0462765981642964,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63309,51592
Clc1ncnc2nc[nH]c12,293.15,DMF,CN(C)C=O,0.07497,1.0520087974857475,0.0220193716461796,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63310,51593
Clc1ncnc2nc[nH]c12,298.15,DMF,CN(C)C=O,0.08706,1.232226994696779,0.0906907187565584,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63311,51594
Clc1ncnc2nc[nH]c12,303.15,DMF,CN(C)C=O,0.09955,1.4201976569333146,0.1523487918067612,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63312,51595
Clc1ncnc2nc[nH]c12,308.15,DMF,CN(C)C=O,0.1138,1.64137077005138,0.215206695129372,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63313,51596
Clc1ncnc2nc[nH]c12,313.15,DMF,CN(C)C=O,0.1292,1.886482846090317,0.2756528604873513,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63314,51597
Clc1ncnc2nc[nH]c12,318.15,DMF,CN(C)C=O,0.1466,2.1729940501358023,0.3370585371825923,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63315,51598
Clc1ncnc2nc[nH]c12,323.15,DMF,CN(C)C=O,0.1651999999999999,2.490113669180903,0.3962191723050856,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63316,51599
Clc1ncnc2nc[nH]c12,328.15,DMF,CN(C)C=O,0.1863,2.8658882686830043,0.4572592547143912,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,63317,51600
c1ccc2c(c1)sc1ccccc12,289.45,DMF,CN(C)C=O,0.1133,1.66485232991052,0.2213757182332441,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63347,51630
c1ccc2c(c1)sc1ccccc12,294.25,DMF,CN(C)C=O,0.1305,1.9459934839240824,0.2891413817182773,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63348,51631
c1ccc2c(c1)sc1ccccc12,298.65,DMF,CN(C)C=O,0.1475,2.2332827732599423,0.3489437159470893,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63349,51632
c1ccc2c(c1)sc1ccccc12,302.65,DMF,CN(C)C=O,0.1645,2.530936005540159,0.4032811642052147,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63350,51633
c1ccc2c(c1)sc1ccccc12,306.55,DMF,CN(C)C=O,0.1838,2.883127094339648,0.45986378742941,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63351,51634
c1ccc2c(c1)sc1ccccc12,310.15,DMF,CN(C)C=O,0.2056,3.30126215160617,0.5186800128112071,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63352,51635
c1ccc2c(c1)sc1ccccc12,314.35,DMF,CN(C)C=O,0.2309,3.812774149858241,0.5812410805489662,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63353,51636
c1ccc2c(c1)sc1ccccc12,318.35,DMF,CN(C)C=O,0.2574,4.383691085693848,0.6418399422588209,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63354,51637
c1ccc2c(c1)sc1ccccc12,322.35,DMF,CN(C)C=O,0.2854,5.02986213670764,0.7015560816587796,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63355,51638
c1ccc2c(c1)sc1ccccc12,325.55,DMF,CN(C)C=O,0.3129,5.715947675594904,0.7570882445583288,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63356,51639
c1ccc2c(c1)sc1ccccc12,329.25,DMF,CN(C)C=O,0.3437,6.547606722407602,0.8160825859174277,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,63357,51640
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.15,DMF,CN(C)C=O,3.431e-05,0.0004521819879462,-3.344686741175468,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63418,51691
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.15,DMF,CN(C)C=O,5.312e-05,0.0006965835505657,-3.157026785380026,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63419,51692
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.15,DMF,CN(C)C=O,8.038e-05,0.0010487654541571,-2.9793216265391904,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63420,51693
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.15,DMF,CN(C)C=O,0.0001175,0.0015253748365552,-2.8166234222552613,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63421,51694
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.15,DMF,CN(C)C=O,0.0001813,0.0023431000896334,-2.6302091593556205,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63422,51695
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.15,DMF,CN(C)C=O,0.0002564,0.0032945531485361,-2.4822034819152634,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63423,51696
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.15,DMF,CN(C)C=O,0.0003644,0.0046594304423871,-2.3316671671825056,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63424,51697
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.15,DMF,CN(C)C=O,0.0005352,0.0068085929157655,-2.166942631414527,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63425,51698
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.15,DMF,CN(C)C=O,0.0007441,0.0094195854188808,-2.025968211246881,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63426,51699
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.15,DMF,CN(C)C=O,0.001051,0.0132388715750596,-1.878149030727884,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,63427,51700
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,278.15,DMF,CN(C)C=O,0.004841,0.0641091837626581,-1.1930797525130885,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63458,51731
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,283.15,DMF,CN(C)C=O,0.005408,0.0712990591795365,-1.146916200804958,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63459,51732
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,288.15,DMF,CN(C)C=O,0.006102,0.0800987702112243,-1.096374151763193,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63460,51733
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,293.15,DMF,CN(C)C=O,0.007034,0.0919508322446798,-1.0364443356196356,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63461,51734
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,298.15,DMF,CN(C)C=O,0.008111,0.1056636525654852,-0.976074380762297,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63462,51735
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,303.15,DMF,CN(C)C=O,0.009335,0.1210471677776291,-0.9170453675848,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63463,51736
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,308.15,DMF,CN(C)C=O,0.01063,0.1373316714614812,-0.8622292941196001,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63464,51737
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,313.15,DMF,CN(C)C=O,0.01204,0.1549515384971934,-0.8098041073399967,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63465,51738
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,318.15,DMF,CN(C)C=O,0.01356,0.1738866418785575,-0.7597337795916408,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63466,51739
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,323.15,DMF,CN(C)C=O,0.01555,0.1987596849874568,-0.7016717002356095,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,63467,51740
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,DMF,CN(C)C=O,0.1774,2.8421209124611444,0.4536425501916095,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63502,51766
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,DMF,CN(C)C=O,0.1914,3.103846780028495,0.4919002743675499,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63503,51767
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,DMF,CN(C)C=O,0.2052,3.3683325304579634,0.527414959613288,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63504,51768
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,DMF,CN(C)C=O,0.2213,3.6889172886522497,0.5668989177682457,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63505,51769
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,DMF,CN(C)C=O,0.2351,3.9715703521916703,0.5989622600235235,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63506,51770
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,DMF,CN(C)C=O,0.2512,4.309440900486799,0.6344209291899977,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63507,51771
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,DMF,CN(C)C=O,0.2673999999999999,4.665419146753996,0.6688906673633522,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63508,51772
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,DMF,CN(C)C=O,0.2849,5.065641351452774,0.70463443839595,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63509,51773
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,DMF,CN(C)C=O,0.3023,5.480833759738494,0.7388466295994497,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63510,51774
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,DMF,CN(C)C=O,0.3214,5.959688858575758,0.7752235868323655,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,63511,51775
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,DMF,CN(C)C=O,0.00242,0.031970194044724,-1.495254727747794,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63934,52063
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,DMF,CN(C)C=O,0.003052,0.0401424708572231,-1.396395899246847,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63935,52064
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,DMF,CN(C)C=O,0.00382,0.0500289060140267,-1.3007789937639238,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63936,52065
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,DMF,CN(C)C=O,0.00473,0.0616890249322389,-1.2097920942380238,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63937,52066
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,DMF,CN(C)C=O,0.00578,0.0751207015196168,-1.1242403650353965,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63938,52067
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,DMF,CN(C)C=O,0.0070999999999999,0.0918586308275221,-1.0368800321217029,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63939,52068
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,DMF,CN(C)C=O,0.00861,0.1110081324365544,-0.9546452037093364,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63940,52069
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,DMF,CN(C)C=O,0.01084,0.1393386195222297,-0.8559284964916167,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63941,52070
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,DMF,CN(C)C=O,0.01316,0.1686888393315953,-0.7729136499363126,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63942,52071
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,DMF,CN(C)C=O,0.0157,0.2007075626636364,-0.6974362629823377,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,63943,52072
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,DMF,CN(C)C=O,0.023912,0.3228528082093433,-0.4909954317003973,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63949,52078
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,DMF,CN(C)C=O,0.029763,0.4022452736228859,-0.3955090501538781,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63950,52079
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,DMF,CN(C)C=O,0.036945,0.5004953445312871,-0.3005999578525466,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63951,52080
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,DMF,CN(C)C=O,0.045624,0.6205282068503057,-0.2072384723425044,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63952,52081
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,DMF,CN(C)C=O,0.057102,0.7825298212601213,-0.1064991030314391,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63953,52082
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,DMF,CN(C)C=O,0.070774,0.9784069265743178,-0.0094804813986345,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63954,52083
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,DMF,CN(C)C=O,0.088132,1.2353722146296362,0.0917978291785177,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63955,52084
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,DMF,CN(C)C=O,0.10778,1.535942622639144,0.1863749922992453,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63956,52085
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,DMF,CN(C)C=O,0.130998,1.906870036689021,0.2803210945813034,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,63957,52086
NC(=O)c1nc(F)cnc1O,293.15,DMF,CN(C)C=O,0.01091,0.1431781076280948,-0.8441233819105526,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64039,52149
NC(=O)c1nc(F)cnc1O,298.15,DMF,CN(C)C=O,0.01156,0.1511199544025605,-0.820678186125922,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64040,52150
NC(=O)c1nc(F)cnc1O,303.15,DMF,CN(C)C=O,0.01277,0.1661650501105053,-0.779460317136194,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64041,52151
NC(=O)c1nc(F)cnc1O,308.15,DMF,CN(C)C=O,0.0132699999999999,0.1718971867675904,-0.7647312308249274,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64042,52152
NC(=O)c1nc(F)cnc1O,313.15,DMF,CN(C)C=O,0.0156099999999999,0.2016250448579786,-0.6954555229801901,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64043,52153
NC(=O)c1nc(F)cnc1O,318.15,DMF,CN(C)C=O,0.01829,0.2356718418651904,-0.6276923039970884,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64044,52154
NC(=O)c1nc(F)cnc1O,323.15,DMF,CN(C)C=O,0.02123,0.2729360577890281,-0.5639390855673638,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64045,52155
NC(=O)c1nc(F)cnc1O,328.15,DMF,CN(C)C=O,0.0233799999999999,0.2996605751720292,-0.5233703912269106,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64046,52156
NC(=O)c1nc(F)cnc1O,333.15,DMF,CN(C)C=O,0.02599,0.3322761590355544,-0.4785008184286171,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,64047,52157
O=C(NCCO[N+](=O)[O-])c1cccnc1,278.15,DMF,CN(C)C=O,0.01345,0.179672174237535,-0.7455191767074525,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64191,52251
O=C(NCCO[N+](=O)[O-])c1cccnc1,283.15,DMF,CN(C)C=O,0.01461,0.1944169578646243,-0.711265856766578,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64192,52252
O=C(NCCO[N+](=O)[O-])c1cccnc1,288.15,DMF,CN(C)C=O,0.01562,0.2070206699758848,-0.6839862902517494,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64193,52253
O=C(NCCO[N+](=O)[O-])c1cccnc1,293.15,DMF,CN(C)C=O,0.01683,0.2221995506272744,-0.6532568237042978,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64194,52254
O=C(NCCO[N+](=O)[O-])c1cccnc1,298.15,DMF,CN(C)C=O,0.01793,0.2359131431227063,-0.6272478631556823,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64195,52255
O=C(NCCO[N+](=O)[O-])c1cccnc1,303.15,DMF,CN(C)C=O,0.01906,0.2496017247177982,-0.6027524180567821,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64196,52256
O=C(NCCO[N+](=O)[O-])c1cccnc1,308.15,DMF,CN(C)C=O,0.02015,0.2628522096774934,-0.5802883677164766,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64197,52257
O=C(NCCO[N+](=O)[O-])c1cccnc1,313.15,DMF,CN(C)C=O,0.02133,0.2771171136571261,-0.5573366530797187,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64198,52258
O=C(NCCO[N+](=O)[O-])c1cccnc1,318.15,DMF,CN(C)C=O,0.02245,0.2905056415404641,-0.5368454293111623,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64199,52259
O=C(NCCO[N+](=O)[O-])c1cccnc1,323.15,DMF,CN(C)C=O,0.02396,0.3088949207833985,-0.510189232824733,Nicorandil,65141-46-0,47528.0,Yes,10.1021/acs.jced.0c00370,64200,52260
Nc1cc(-c2ccncc2)c[nH]c1=O,278.15,DMF,CN(C)C=O,7.24e-05,0.0009542180998862,-3.0203523498750164,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64211,52271
Nc1cc(-c2ccncc2)c[nH]c1=O,283.15,DMF,CN(C)C=O,8.626e-05,0.001131198955885,-2.946461004407838,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64212,52272
Nc1cc(-c2ccncc2)c[nH]c1=O,288.15,DMF,CN(C)C=O,0.000102,0.0013308831716781,-2.875860066330288,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64213,52273
Nc1cc(-c2ccncc2)c[nH]c1=O,293.15,DMF,CN(C)C=O,0.0001177,0.0015279715248859,-2.8158847391504698,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64214,52274
Nc1cc(-c2ccncc2)c[nH]c1=O,298.15,DMF,CN(C)C=O,0.0001352,0.0017472284956257,-2.757650295989952,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64215,52275
Nc1cc(-c2ccncc2)c[nH]c1=O,303.15,DMF,CN(C)C=O,0.0001545,0.0019850100837432,-2.7022372827029115,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64216,52276
Nc1cc(-c2ccncc2)c[nH]c1=O,308.15,DMF,CN(C)C=O,0.0001766,0.0022576862145532,-2.6463364188139438,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64217,52277
Nc1cc(-c2ccncc2)c[nH]c1=O,313.15,DMF,CN(C)C=O,0.0002033,0.0025854399004343,-2.5874655531203423,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64218,52278
Nc1cc(-c2ccncc2)c[nH]c1=O,318.15,DMF,CN(C)C=O,0.000229,0.0028974246632244,-2.5379878474338224,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64219,52279
Nc1cc(-c2ccncc2)c[nH]c1=O,323.15,DMF,CN(C)C=O,0.0002601,0.0032737453653189,-2.4849551034022506,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,64220,52280
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,DMF,CN(C)C=O,0.3065,5.795302251994103,0.7630760913695108,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64290,52350
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,DMF,CN(C)C=O,0.3156,6.016202631405499,0.7793224552796068,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64291,52351
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,DMF,CN(C)C=O,0.3296,6.381766000760771,0.8049408759399939,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64292,52352
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,DMF,CN(C)C=O,0.347,6.866423491550099,0.8367305853366763,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64293,52353
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,DMF,CN(C)C=O,0.3727,7.632226231418945,0.8826512350713934,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64294,52354
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,DMF,CN(C)C=O,0.3957,8.369695050573542,0.922709634783484,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64295,52355
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,DMF,CN(C)C=O,0.4252,9.405573110394574,0.9733852635864138,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64296,52356
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,DMF,CN(C)C=O,0.4619,10.85830847953532,1.0357621756008293,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64297,52357
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,DMF,CN(C)C=O,0.502,12.6842836150677,1.1032659440994403,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64298,52358
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,DMF,CN(C)C=O,0.5454,15.01745772406788,1.1765964180304214,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,64299,52359
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,DMF,CN(C)C=O,0.06758,0.955177858927689,-0.019915753066647,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64417,52458
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,DMF,CN(C)C=O,0.07544,1.0699381112462394,0.0293586573846585,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64418,52459
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,DMF,CN(C)C=O,0.08426,1.2004518122872685,0.0793447315919124,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64419,52460
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,DMF,CN(C)C=O,0.09594,1.3774953398860574,0.139090138293192,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64420,52461
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,DMF,CN(C)C=O,0.1097,1.59215207073628,0.2019845460194451,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64421,52462
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,DMF,CN(C)C=O,0.1275,1.8772057637438893,0.2735118789936445,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64422,52463
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,DMF,CN(C)C=O,0.1485,2.229143260041472,0.3481379801205241,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64423,52464
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,DMF,CN(C)C=O,0.1713,2.6282628190906845,0.4196687913191529,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64424,52465
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,DMF,CN(C)C=O,0.197,3.1033294748208977,0.4918278862836885,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64425,52466
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,DMF,CN(C)C=O,0.2264,3.682574411775752,0.5661515311554272,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,64426,52467
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,278.15,DMF,CN(C)C=O,0.1323,2.009406887863742,0.3030678866047528,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64483,52524
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,283.15,DMF,CN(C)C=O,0.1451,2.225584936872206,0.3474441732808705,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64484,52525
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,288.15,DMF,CN(C)C=O,0.158,2.4481637163144367,0.3888404570660599,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64485,52526
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,293.15,DMF,CN(C)C=O,0.1717,2.690731186208573,0.4298703123391267,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64486,52527
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,298.15,DMF,CN(C)C=O,0.1843,2.919504605823686,0.4653091647327877,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64487,52528
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,303.15,DMF,CN(C)C=O,0.1974,3.159476451515474,0.4996151227906861,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64488,52529
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,308.15,DMF,CN(C)C=O,0.2124,3.4470293694566845,0.5374449837092637,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64489,52530
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,313.15,DMF,CN(C)C=O,0.2264,3.721077614308173,0.5706687286386312,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64490,52531
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,318.15,DMF,CN(C)C=O,0.2405,4.005571680350911,0.6026645079118218,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64491,52532
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,323.15,DMF,CN(C)C=O,0.2557,4.32289093671173,0.6357742787486025,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,64492,52533
Nc1ccccn1,273.15,DMF,CN(C)C=O,0.4377,10.310048808124018,1.0132607212533282,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64604,52635
Nc1ccccn1,278.15,DMF,CN(C)C=O,0.4589,11.17681760277873,1.0483181636311358,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64605,52636
Nc1ccccn1,283.15,DMF,CN(C)C=O,0.4856999999999999,12.38350708833919,1.0928436570763267,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64606,52637
Nc1ccccn1,288.15,DMF,CN(C)C=O,0.5156000000000001,13.886865711658317,1.1426042358216375,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64607,52638
Nc1ccccn1,293.15,DMF,CN(C)C=O,0.5508,15.91629069628395,1.2018418625326015,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64608,52639
Nc1ccccn1,298.15,DMF,CN(C)C=O,0.6026,19.59365949125572,1.2921155563844184,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64609,52640
Nc1ccccn1,303.15,DMF,CN(C)C=O,0.6558999999999999,24.486126461951116,1.3889200881359929,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64610,52641
Nc1ccccn1,308.15,DMF,CN(C)C=O,0.705,30.54662826176672,1.4849632797791483,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64611,52642
Nc1ccccn1,313.15,DMF,CN(C)C=O,0.7737,43.47071766634485,1.638196810100214,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,64612,52643
O=[N+]([O-])n1cccn1,293.15,DMF,CN(C)C=O,0.210072,3.451980553639073,0.5380683404988407,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,64670,52691
O=[N+]([O-])n1cccn1,298.15,DMF,CN(C)C=O,0.235618,3.9830183342232415,0.600212305513937,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,64671,52692
O=[N+]([O-])n1cccn1,303.15,DMF,CN(C)C=O,0.264903,4.6292363660352365,0.6655093561649842,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,64672,52693
O=[N+]([O-])n1cccn1,308.15,DMF,CN(C)C=O,0.295316,5.356594181819098,0.7288887452579366,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,64673,52694
O=[N+]([O-])n1cccn1,313.15,DMF,CN(C)C=O,0.332874,6.34425711138545,0.8023807751596831,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,64674,52695
O=[N+]([O-])n1cccn1,318.15,DMF,CN(C)C=O,0.37187,7.488913477339776,0.874418813023281,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,64675,52696
O=[N+]([O-])n1cccn1,323.15,DMF,CN(C)C=O,0.4153529999999999,8.939540490659773,0.9513151958093744,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,64676,52697
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,280.7,DMF,CN(C)C=O,0.055229,0.7684312238848701,-0.1143949966403831,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,64799,52785
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,283.3,DMF,CN(C)C=O,0.057873,0.8053652493964139,-0.0940071136421418,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,64800,52786
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,290.8,DMF,CN(C)C=O,0.0656149999999999,0.9137008098134756,-0.0391959901726475,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,64801,52787
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,293.6,DMF,CN(C)C=O,0.070227,0.9799763895095952,-0.0087843876026276,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,64802,52788
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,300.1,DMF,CN(C)C=O,0.078417,1.096669753218788,0.0400758655439909,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,64803,52789
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,311.5,DMF,CN(C)C=O,0.092589,1.2996993692632264,0.1138429081768754,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,64804,52790
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,318.0,DMF,CN(C)C=O,0.10321,1.4560502382657778,0.163176359747077,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,64805,52791
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,320.4,DMF,CN(C)C=O,0.1076299999999999,1.5220969026219282,0.1824423021942994,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,64806,52792
C=CC(=O)NC(C)(C)C,288.15,DMF,CN(C)C=O,0.02071,0.2759079667484633,-0.5592357592346822,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64854,52840
C=CC(=O)NC(C)(C)C,293.15,DMF,CN(C)C=O,0.02365,0.3144222658079042,-0.5024867069865983,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64855,52841
C=CC(=O)NC(C)(C)C,298.15,DMF,CN(C)C=O,0.02831,0.3764665793124878,-0.4242735720911827,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64856,52842
C=CC(=O)NC(C)(C)C,303.15,DMF,CN(C)C=O,0.03335,0.4431938373192983,-0.353406287171392,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64857,52843
C=CC(=O)NC(C)(C)C,308.15,DMF,CN(C)C=O,0.04033,0.5371585367667097,-0.2698975178730008,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64858,52844
C=CC(=O)NC(C)(C)C,313.15,DMF,CN(C)C=O,0.04632,0.6175535789376191,-0.209325357052079,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64859,52845
C=CC(=O)NC(C)(C)C,318.15,DMF,CN(C)C=O,0.05287,0.7061174153378781,-0.1511230771444072,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64860,52846
C=CC(=O)NC(C)(C)C,323.15,DMF,CN(C)C=O,0.05987,0.8013327941824933,-0.0961870835898509,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64861,52847
C=CC(=O)NC(C)(C)C,328.15,DMF,CN(C)C=O,0.07086,0.9546203908029276,-0.0201692932898943,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64862,52848
C=CC(=O)NC(C)(C)C,333.15,DMF,CN(C)C=O,0.08331,1.1316990687932127,0.0537309585330649,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64863,52849
C=CC(=O)NC(C)(C)C,338.15,DMF,CN(C)C=O,0.09869,1.3561091914008605,0.1322946595263831,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64864,52850
C=CC(=O)NC(C)(C)C,343.15,DMF,CN(C)C=O,0.1174,1.6386033724263604,0.2144738443502119,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64865,52851
C=CC(=O)NC(C)(C)C,348.15,DMF,CN(C)C=O,0.1379,1.959917257593237,0.2922377370048454,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64866,52852
C=CC(=O)NC(C)(C)C,353.15,DMF,CN(C)C=O,0.1656,2.418610520586064,0.3835659376554149,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,64867,52853
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,DMF,CN(C)C=O,0.0357,0.4903524025191938,-0.3094916924996234,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64899,52867
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,DMF,CN(C)C=O,0.03899,0.536033137390093,-0.270808361537048,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64900,52868
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,DMF,CN(C)C=O,0.04253,0.5853934345173483,-0.2325521527065936,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64901,52869
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,DMF,CN(C)C=O,0.0497,0.6857846142666312,-0.1638122626069844,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64902,52870
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,DMF,CN(C)C=O,0.05346,0.738728988208208,-0.1315148586453823,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64903,52871
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,DMF,CN(C)C=O,0.05859,0.8119703156074031,-0.09045984761049,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64904,52872
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,DMF,CN(C)C=O,0.06817,0.949607824033854,-0.0224557157881631,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64905,52873
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,DMF,CN(C)C=O,0.07316,1.0219943436140917,0.009448492135303,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64906,52874
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,DMF,CN(C)C=O,0.0789,1.1068391514236886,0.0440845127263604,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64907,52875
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,DMF,CN(C)C=O,0.09125,1.2898986229442262,0.1105555791163061,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64908,52876
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,DMF,CN(C)C=O,0.09761,1.3861768828289314,0.1418186518739755,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64909,52877
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,DMF,CN(C)C=O,0.1045,1.4915811250731414,0.1736468790279353,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64910,52878
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,DMF,CN(C)C=O,0.1198,1.7305502762932663,0.2381842210237089,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64911,52879
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,DMF,CN(C)C=O,0.1279,1.8600114711336089,0.2695156226236503,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64912,52880
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,DMF,CN(C)C=O,0.1367,2.00301397355583,0.301683979057441,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64913,52881
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,DMF,CN(C)C=O,0.1546,2.30111760893722,0.3619388158034445,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,64914,52882
On1nnc2ccccc21,278.15,DMF,CN(C)C=O,0.04124,0.566873806120872,-0.2465136102519059,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64950,52918
On1nnc2ccccc21,280.65,DMF,CN(C)C=O,0.04644,0.6402217436083897,-0.1936695801625491,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64951,52919
On1nnc2ccccc21,283.15,DMF,CN(C)C=O,0.0522,0.7221806977875198,-0.1413541234367394,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64952,52920
On1nnc2ccccc21,285.65,DMF,CN(C)C=O,0.05865,0.8149145049968279,-0.0888879519419219,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64953,52921
On1nnc2ccccc21,288.15,DMF,CN(C)C=O,0.06456,0.9004156745588142,-0.0455569533481645,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64954,52922
On1nnc2ccccc21,290.65,DMF,CN(C)C=O,0.07199,1.0095143355188168,0.0041124904837317,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64955,52923
On1nnc2ccccc21,293.15,DMF,CN(C)C=O,0.07942,1.1198401280787955,0.049156025840642,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64956,52924
On1nnc2ccccc21,295.65,DMF,CN(C)C=O,0.08843,1.25599862767784,0.0989891648850411,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64957,52925
On1nnc2ccccc21,298.15,DMF,CN(C)C=O,0.098,1.4038924225967817,0.1473338299714296,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64958,52926
On1nnc2ccccc21,300.65,DMF,CN(C)C=O,0.109,1.575809121502577,0.1975036100452577,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64959,52927
On1nnc2ccccc21,303.15,DMF,CN(C)C=O,0.1213,1.7733207845057355,0.2487873043201999,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64960,52928
On1nnc2ccccc21,305.65,DMF,CN(C)C=O,0.1343,1.988049566868945,0.2984272082048109,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64961,52929
On1nnc2ccccc21,308.15,DMF,CN(C)C=O,0.1485,2.229143260041472,0.3481379801205241,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64962,52930
On1nnc2ccccc21,310.65,DMF,CN(C)C=O,0.1637,2.4954991062114056,0.397157418655147,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64963,52931
On1nnc2ccccc21,313.15,DMF,CN(C)C=O,0.1798,2.7872677487774395,0.4451786896430867,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,64964,52932
COc1cc(N)nc(OC)n1,283.15,DMF,CN(C)C=O,0.05504,0.7637602959938002,-0.1170429221331488,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65039,52973
COc1cc(N)nc(OC)n1,288.15,DMF,CN(C)C=O,0.07261,1.021479110803955,0.0092294897591323,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65040,52974
COc1cc(N)nc(OC)n1,293.15,DMF,CN(C)C=O,0.09488,1.3606806009832535,0.1337561931609892,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65041,52975
COc1cc(N)nc(OC)n1,298.15,DMF,CN(C)C=O,0.1229,1.8105772690255264,0.2578170636989239,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65042,52976
COc1cc(N)nc(OC)n1,303.15,DMF,CN(C)C=O,0.1578,2.4069046815310093,0.3814588916440432,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65043,52977
COc1cc(N)nc(OC)n1,308.15,DMF,CN(C)C=O,0.201,3.21547736582334,0.5072454568724104,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65044,52978
COc1cc(N)nc(OC)n1,313.15,DMF,CN(C)C=O,0.254,4.329160192267571,0.6364036563446119,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65045,52979
COc1cc(N)nc(OC)n1,318.15,DMF,CN(C)C=O,0.3187,5.917263101902172,0.7721208799351115,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65046,52980
COc1cc(N)nc(OC)n1,323.15,DMF,CN(C)C=O,0.397,8.284470662625036,0.9182647643371024,"4-amino-2,6-dimethoxypyrimidine",3289-50-7,76789.0,No,10.1021/acs.jced.8b00719,65047,52981
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,DMF,CN(C)C=O,5.801e-05,0.0007607117729456,-3.1187798624543634,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65089,53023
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,DMF,CN(C)C=O,6.44e-05,0.0008402515038703,-3.07559070156364,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65090,53024
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,DMF,CN(C)C=O,7.107e-05,0.000922581752125,-3.034995139614757,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65091,53025
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,DMF,CN(C)C=O,7.796e-05,0.0010074418345083,-2.9967800188158926,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65092,53026
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,DMF,CN(C)C=O,8.722e-05,0.0011205238195992,-2.9505789069909865,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65093,53027
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,DMF,CN(C)C=O,9.651e-05,0.0012337024016332,-2.908789589829328,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65094,53028
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,DMF,CN(C)C=O,0.0001072,0.0013631702876338,-2.8654498885818462,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65095,53029
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,DMF,CN(C)C=O,0.0001188,0.0015029524589338,-2.823054756704661,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65096,53030
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,DMF,CN(C)C=O,0.0001313,0.0016523929082961,-2.781886677587029,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,65097,53031
O=C(O)c1cccnc1Cl,273.15,DMF,CN(C)C=O,0.124,1.874864289452568,0.2729698371437715,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65305,53226
O=C(O)c1cccnc1Cl,278.15,DMF,CN(C)C=O,0.1491,2.309280879415357,0.3634767596652695,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65306,53227
O=C(O)c1cccnc1Cl,283.15,DMF,CN(C)C=O,0.1748,2.777629314185865,0.443674286921651,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65307,53228
O=C(O)c1cccnc1Cl,288.15,DMF,CN(C)C=O,0.1996,3.2534858226558905,0.5123489185984653,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65308,53229
O=C(O)c1cccnc1Cl,293.15,DMF,CN(C)C=O,0.2282,3.837943211654648,0.5840985443839539,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65309,53230
O=C(O)c1cccnc1Cl,298.15,DMF,CN(C)C=O,0.2595,4.528210330372557,0.655926591148126,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65310,53231
O=C(O)c1cccnc1Cl,303.15,DMF,CN(C)C=O,0.2911,5.275023016637773,0.7222243589416675,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65311,53232
O=C(O)c1cccnc1Cl,308.15,DMF,CN(C)C=O,0.3274,6.221827854238165,0.7939179908632187,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65312,53233
O=C(O)c1cccnc1Cl,313.15,DMF,CN(C)C=O,0.3671,7.374932606871152,0.8677580560267828,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,65313,53234
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.2,DMF,CN(C)C=O,3.5e-05,0.0004612528722213,-3.3360609164729915,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65324,53245
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.2,DMF,CN(C)C=O,5.6e-05,0.0007343151946566,-3.1341174851555493,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65325,53246
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.2,DMF,CN(C)C=O,7.6e-05,0.0009915623752938,-3.003679960839532,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65326,53247
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.2,DMF,CN(C)C=O,0.000112,0.0014538922123892,-2.837467789694145,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65327,53248
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.2,DMF,CN(C)C=O,0.000168,0.0021698445214092,-2.663571384083792,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65328,53249
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.2,DMF,CN(C)C=O,0.000244,0.0031355346069295,-2.503688401549255,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65329,53250
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.2,DMF,CN(C)C=O,0.000341,0.0043598966957418,-2.360523800869205,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65330,53251
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.2,DMF,CN(C)C=O,0.000507,0.0064498286483226,-2.190451823051006,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65331,53252
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.2,DMF,CN(C)C=O,0.000689,0.0087211357360212,-2.059426954084811,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65332,53253
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.2,DMF,CN(C)C=O,0.00101,0.0127214718874034,-1.89546263746151,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,65333,53254
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,DMF,CN(C)C=O,0.002006,0.0266228936038132,-1.5747447434566368,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,65344,53265
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,DMF,CN(C)C=O,0.002275,0.0300502567093998,-1.522151813611338,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,65345,53266
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,DMF,CN(C)C=O,0.002547,0.0334833252877375,-1.4751714179905444,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,65346,53267
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,DMF,CN(C)C=O,0.004956,0.0633282926680971,-1.198402220401851,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,65352,53268
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.15,DMF,CN(C)C=O,0.0081,0.1055191831177085,-0.976668579562191,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65416,53332
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.15,DMF,CN(C)C=O,0.0097,0.1258264909227782,-0.900227914928841,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65417,53333
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.15,DMF,CN(C)C=O,0.0116,0.1500104214731534,-0.8238785687372105,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65418,53334
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.15,DMF,CN(C)C=O,0.0148,0.1910055908180752,-0.7189539205747656,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65419,53335
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.15,DMF,CN(C)C=O,0.018,0.2318666154696271,-0.6347617772828672,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65420,53336
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,DMF,CN(C)C=O,0.0195,0.2502525912381527,-0.6016214169271462,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65421,53337
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,328.15,DMF,CN(C)C=O,0.0225,0.2881220312375502,-0.5404235321427797,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65422,53338
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,DMF,CN(C)C=O,0.0257,0.3284707775801573,-0.4835032614168414,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65423,53339
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.15,DMF,CN(C)C=O,0.0293,0.373833563728672,-0.4273217091429138,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65424,53340
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,DMF,CN(C)C=O,0.0355,0.4534149041031088,-0.3435042083750192,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65425,53341
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,348.15,DMF,CN(C)C=O,0.0384,0.4892917415439715,-0.3104321143691238,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65426,53342
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,353.15,DMF,CN(C)C=O,0.0408,0.5183592986971207,-0.2853691063758842,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65427,53343
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,358.15,DMF,CN(C)C=O,0.0477,0.6071003476052392,-0.216739518464567,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,65428,53344
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,278.65,toluene,Cc1ccccc1,3.55e-05,0.0003392386784604,-3.469494637298829,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,65724,53594
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,288.45,toluene,Cc1ccccc1,6.08e-05,0.0005749641444372,-3.2403592376731103,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,65725,53595
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,300.05,toluene,Cc1ccccc1,8.400000000000001e-05,0.000784472102357,-3.105422496319025,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,65726,53596
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,306.35,toluene,Cc1ccccc1,0.000125,0.0011594118752543,-2.935762255689384,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,65727,53597
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,316.75,toluene,Cc1ccccc1,0.000169,0.001549726478031,-2.8097449467098,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,65728,53598
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,325.85,toluene,Cc1ccccc1,0.000225,0.0020425452956234,-2.689828303744768,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,65729,53599
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,334.55,toluene,Cc1ccccc1,0.000307,0.0027600126730566,-2.559088923794955,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,65730,53600
COc1cc(Cl)nc(N)n1,273.15,toluene,Cc1ccccc1,0.000694,0.0066750705230411,-2.1755441415580195,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66137,53975
COc1cc(Cl)nc(N)n1,278.15,toluene,Cc1ccccc1,0.000889,0.0085070801230169,-2.070219476820081,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66138,53976
COc1cc(Cl)nc(N)n1,283.15,toluene,Cc1ccccc1,0.001151,0.0109574864442103,-1.960289057950599,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66139,53977
COc1cc(Cl)nc(N)n1,288.15,toluene,Cc1ccccc1,0.001481,0.0140290461918275,-1.8529718548239025,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66140,53978
COc1cc(Cl)nc(N)n1,293.15,toluene,Cc1ccccc1,0.001903,0.0179381276396703,-1.7462228900653902,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66141,53979
COc1cc(Cl)nc(N)n1,298.15,toluene,Cc1ccccc1,0.00241,0.0226068576911863,-1.645759799539569,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66142,53980
COc1cc(Cl)nc(N)n1,303.15,toluene,Cc1ccccc1,0.003005,0.0280522793222609,-1.552031845393081,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66143,53981
COc1cc(Cl)nc(N)n1,308.15,toluene,Cc1ccccc1,0.003742,0.0347673878517719,-1.4588279375645647,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66144,53982
COc1cc(Cl)nc(N)n1,313.15,toluene,Cc1ccccc1,0.004629,0.0428102283248648,-1.3684524558852786,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66145,53983
COc1cc(Cl)nc(N)n1,318.15,toluene,Cc1ccccc1,0.005725,0.0527103607092006,-1.2781040117971956,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66146,53984
COc1cc(Cl)nc(N)n1,323.15,toluene,Cc1ccccc1,0.007029,0.064437957793398,-1.1908582319572325,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,66147,53985
O=Cc1cccc([N+](=O)[O-])c1,273.15,toluene,Cc1ccccc1,0.09574,1.0176419134941217,0.0075949859068846,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66163,54001
O=Cc1cccc([N+](=O)[O-])c1,275.65,toluene,Cc1ccccc1,0.1095,1.1787600647555316,0.0714254139524923,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66164,54002
O=Cc1cccc([N+](=O)[O-])c1,278.15,toluene,Cc1ccccc1,0.1258,1.3758222912100098,0.1385623416531056,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66165,54003
O=Cc1cccc([N+](=O)[O-])c1,280.65,toluene,Cc1ccccc1,0.144,1.604077867148744,0.2052254465243339,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66166,54004
O=Cc1cccc([N+](=O)[O-])c1,283.15,toluene,Cc1ccccc1,0.1665,1.8995209651268217,0.2786440912514364,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66167,54005
O=Cc1cccc([N+](=O)[O-])c1,285.65,toluene,Cc1ccccc1,0.1878,2.193049760354413,0.3410484859420756,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66168,54006
O=Cc1cccc([N+](=O)[O-])c1,288.15,toluene,Cc1ccccc1,0.2153,2.595193811947281,0.4141697969883857,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66169,54007
O=Cc1cccc([N+](=O)[O-])c1,290.65,toluene,Cc1ccccc1,0.2447,3.05630761037379,0.4851970628502322,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66170,54008
O=Cc1cccc([N+](=O)[O-])c1,293.15,toluene,Cc1ccccc1,0.2763,3.5919756519653667,0.5553333841609336,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66171,54009
O=Cc1cccc([N+](=O)[O-])c1,295.65,toluene,Cc1ccccc1,0.31,4.21550173695915,0.6248492725846478,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66172,54010
O=Cc1cccc([N+](=O)[O-])c1,298.15,toluene,Cc1ccccc1,0.3473,4.979278473973416,0.6971664155560527,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66173,54011
O=Cc1cccc([N+](=O)[O-])c1,300.65,toluene,Cc1ccccc1,0.3849,5.839561064232032,0.7663802042106705,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66174,54012
O=Cc1cccc([N+](=O)[O-])c1,303.15,toluene,Cc1ccccc1,0.4278,6.958403124557962,0.8425095853341914,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,66175,54013
c1ccc(-c2nnn[nH]2)cc1,283.15,toluene,Cc1ccccc1,2.503e-05,0.0002380165619543,-3.623392822291728,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66286,54124
c1ccc(-c2nnn[nH]2)cc1,285.65,toluene,Cc1ccccc1,2.852e-05,0.0002705065531752,-3.567822209398918,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66287,54125
c1ccc(-c2nnn[nH]2)cc1,288.15,toluene,Cc1ccccc1,3.353e-05,0.0003171593618471,-3.498722464658938,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66288,54126
c1ccc(-c2nnn[nH]2)cc1,290.65,toluene,Cc1ccccc1,3.844e-05,0.0003626457998068,-3.440517348207125,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66289,54127
c1ccc(-c2nnn[nH]2)cc1,293.15,toluene,Cc1ccccc1,4.455e-05,0.000419158356165,-3.3776218715064763,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66290,54128
c1ccc(-c2nnn[nH]2)cc1,295.65,toluene,Cc1ccccc1,5.085e-05,0.0004771442682499,-3.3213502888177,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66291,54129
c1ccc(-c2nnn[nH]2)cc1,298.15,toluene,Cc1ccccc1,5.835e-05,0.0005460613609493,-3.26275855285497,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66292,54130
c1ccc(-c2nnn[nH]2)cc1,300.65,toluene,Cc1ccccc1,6.636e-05,0.0006193173092347,-3.208086781769748,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66293,54131
c1ccc(-c2nnn[nH]2)cc1,303.15,toluene,Cc1ccccc1,7.624e-05,0.0007096311287909,-3.148967341928263,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66294,54132
c1ccc(-c2nnn[nH]2)cc1,305.65,toluene,Cc1ccccc1,8.684e-05,0.000806053784846,-3.0936359784399405,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66295,54133
c1ccc(-c2nnn[nH]2)cc1,308.15,toluene,Cc1ccccc1,9.91e-05,0.0009173959030267,-3.037443203703523,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66296,54134
c1ccc(-c2nnn[nH]2)cc1,310.65,toluene,Cc1ccccc1,0.0001129,0.0010422332331948,-2.982035082807115,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66297,54135
c1ccc(-c2nnn[nH]2)cc1,313.15,toluene,Cc1ccccc1,0.0001286,0.0011839740105039,-2.926657830736936,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66298,54136
c1ccc(-c2nnn[nH]2)cc1,315.65,toluene,Cc1ccccc1,0.0001458,0.0013385822876021,-2.873354925968973,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66299,54137
c1ccc(-c2nnn[nH]2)cc1,318.15,toluene,Cc1ccccc1,0.0001647,0.0015079680853768,-2.8216078497735397,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,66300,54138
S=c1[nH]c2ccccc2s1,273.15,toluene,Cc1ccccc1,0.001915,0.0184414953138834,-1.734203867434273,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66301,54139
S=c1[nH]c2ccccc2s1,275.65,toluene,Cc1ccccc1,0.002049,0.0196823957254183,-1.7059220407113145,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66302,54140
S=c1[nH]c2ccccc2s1,278.15,toluene,Cc1ccccc1,0.002203,0.0211088612863396,-1.675535193996834,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66303,54141
S=c1[nH]c2ccccc2s1,280.65,toluene,Cc1ccccc1,0.002362,0.0225758249694651,-1.6463563706649456,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66304,54142
S=c1[nH]c2ccccc2s1,283.15,toluene,Cc1ccccc1,0.002538,0.0241952835371938,-1.616269284160144,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66305,54143
S=c1[nH]c2ccccc2s1,285.65,toluene,Cc1ccccc1,0.002716,0.0258301422153376,-1.5878732026859033,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66306,54144
S=c1[nH]c2ccccc2s1,288.15,toluene,Cc1ccccc1,0.002904,0.0275479355197448,-1.5599109422197428,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66307,54145
S=c1[nH]c2ccccc2s1,290.65,toluene,Cc1ccccc1,0.0031,0.0293354446932507,-1.5326073239684903,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66308,54146
S=c1[nH]c2ccccc2s1,293.15,toluene,Cc1ccccc1,0.00333,0.0314343090945981,-1.5025960807154488,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66309,54147
S=c1[nH]c2ccccc2s1,295.65,toluene,Cc1ccccc1,0.00354,0.033333434366355,-1.4771199383791431,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66310,54148
S=c1[nH]c2ccccc2s1,298.15,toluene,Cc1ccccc1,0.003783,0.0355351078382557,-1.449342362267752,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66311,54149
S=c1[nH]c2ccccc2s1,300.65,toluene,Cc1ccccc1,0.004046,0.0379109457194401,-1.421235381608613,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66312,54150
S=c1[nH]c2ccccc2s1,303.15,toluene,Cc1ccccc1,0.004272,0.039930723837999,-1.3986928171284894,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66313,54151
S=c1[nH]c2ccccc2s1,305.65,toluene,Cc1ccccc1,0.004543,0.042357149221634,-1.3730732770578458,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66314,54152
S=c1[nH]c2ccccc2s1,308.15,toluene,Cc1ccccc1,0.004823,0.0448597689826001,-1.3481429672630891,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66315,54153
S=c1[nH]c2ccccc2s1,310.65,toluene,Cc1ccccc1,0.005102,0.0473351586557279,-1.324816162896626,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66316,54154
S=c1[nH]c2ccccc2s1,313.15,toluene,Cc1ccccc1,0.005436,0.0503143723875623,-1.298307940251672,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66317,54155
S=c1[nH]c2ccccc2s1,315.65,toluene,Cc1ccccc1,0.005724,0.0528465808526097,-1.2769831060837085,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66318,54156
S=c1[nH]c2ccccc2s1,318.15,toluene,Cc1ccccc1,0.00608,0.0559988574860697,-1.2518208335751762,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,66319,54157
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,273.15,toluene,Cc1ccccc1,0.005341,0.0516111153224245,-1.2872567556725252,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66320,54158
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,278.15,toluene,Cc1ccccc1,0.006329,0.0608954694892734,-1.2154150168744964,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66321,54159
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,283.15,toluene,Cc1ccccc1,0.007271,0.069646435371852,-1.157101106633431,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66322,54160
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,288.15,toluene,Cc1ccccc1,0.008466,0.0807606997128154,-1.092799926973343,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66323,54161
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,293.15,toluene,Cc1ccccc1,0.009779,0.0929123373730926,-1.0319266143453811,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66324,54162
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,298.15,toluene,Cc1ccccc1,0.011282,0.1067797499698431,-0.9715111003992988,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66325,54163
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,303.15,toluene,Cc1ccccc1,0.012928,0.1218987267654538,-0.9140008305721464,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66326,54164
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,308.15,toluene,Cc1ccccc1,0.014879,0.1398055034492095,-0.8544757322342645,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66327,54165
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,313.15,toluene,Cc1ccccc1,0.016967,0.1588847845847372,-0.7989176905036379,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.105969,66328,54166
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,288.15,toluene,Cc1ccccc1,5.816e-06,5.501186182502619e-05,-4.259543656510838,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66412,54250
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,293.15,toluene,Cc1ccccc1,6.0160000000000005e-06,5.660066219048585e-05,-4.2471784878224765,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66413,54251
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,298.15,toluene,Cc1ccccc1,6.592e-06,6.168723530701893e-05,-4.209804693491013,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66414,54252
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,303.15,toluene,Cc1ccccc1,7.292e-06,6.786822413614487e-05,-4.168333514562227,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66415,54253
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,308.15,toluene,Cc1ccccc1,7.855e-06,7.2709256189976e-05,-4.138410298132112,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66416,54254
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,313.15,toluene,Cc1ccccc1,9.043e-06,8.324569912310884e-05,-4.0796381950030405,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66417,54255
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,318.15,toluene,Cc1ccccc1,1.0282e-05,9.412588700229203e-05,-4.02629091816563,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66418,54256
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,323.15,toluene,Cc1ccccc1,1.227e-05,0.0001116952440205,-3.951965318733933,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66419,54257
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,328.15,toluene,Cc1ccccc1,1.4034e-05,0.0001270283615462,-3.896099303548621,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,66420,54258
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,268.15,toluene,Cc1ccccc1,0.054,0.551553627363771,-0.2584122548722302,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66532,54370
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,273.15,toluene,Cc1ccccc1,0.061,0.6243945816875337,-0.2045408742730013,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66533,54371
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,278.15,toluene,Cc1ccccc1,0.0673,0.6898673483932122,-0.1612344098413881,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66534,54372
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,283.15,toluene,Cc1ccccc1,0.078,0.8044501540963308,-0.0945008607900271,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66535,54373
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,288.15,toluene,Cc1ccccc1,0.087,0.9013176897690718,-0.045122105141552,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66536,54374
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,293.15,toluene,Cc1ccccc1,0.099,1.0337641698366526,0.0144214754889627,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66537,54375
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,298.15,toluene,Cc1ccccc1,0.108,1.1330110515454408,0.0542341460520938,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66538,54376
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,303.15,toluene,Cc1ccccc1,0.127,1.3539609403601809,0.1316061358183133,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66539,54377
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,308.15,toluene,Cc1ccccc1,0.1451,1.571057920127395,0.1961921964518322,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66540,54378
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,313.15,toluene,Cc1ccccc1,0.151,1.637248509987682,0.2141146038622244,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,66541,54379
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,toluene,Cc1ccccc1,0.001173,0.0112279440867014,-1.949699758746672,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66589,54418
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,toluene,Cc1ccccc1,0.001468,0.0139797538911322,-1.8545004741313973,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66590,54419
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,toluene,Cc1ccccc1,0.001897,0.0179771726653983,-1.7452786102873687,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66591,54420
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,toluene,Cc1ccccc1,0.002404,0.0226720523706958,-1.6445091639086329,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66592,54421
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,toluene,Cc1ccccc1,0.003165,0.0297115754743583,-1.527074318856743,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66593,54422
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,toluene,Cc1ccccc1,0.003938,0.0367964565235836,-1.434194001607736,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66594,54423
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,toluene,Cc1ccccc1,0.005011,0.0466172042630752,-1.331453775635838,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66595,54424
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,toluene,Cc1ccccc1,0.006501,0.0602362710067686,-1.2201419214572609,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66596,54425
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,toluene,Cc1ccccc1,0.008379,0.0773523463562329,-1.11152650815583,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66597,54426
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,toluene,Cc1ccccc1,0.01081,0.0994788523556976,-1.0022692336399657,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,66598,54427
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,toluene,Cc1ccccc1,4.356e-06,4.164686024859243e-05,-4.38041773442789,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66649,54478
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,toluene,Cc1ccccc1,6.402e-06,6.087709326560985e-05,-4.215546092256592,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66650,54479
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,toluene,Cc1ccccc1,1.082e-05,0.0001023437626378,-3.989938620363605,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66651,54480
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,toluene,Cc1ccccc1,1.675e-05,0.0001575916337016,-3.802466842263165,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66652,54481
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,toluene,Cc1ccccc1,2.541e-05,0.0002377885537926,-3.623809054445371,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66653,54482
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,toluene,Cc1ccccc1,3.618e-05,0.0003367448279617,-3.472699065849673,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66654,54483
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,toluene,Cc1ccccc1,5.212e-05,0.0004824664784587,-3.316532855845814,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66655,54484
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,toluene,Cc1ccccc1,7.518000000000001e-05,0.0006921182797487,-3.159819680322664,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66656,54485
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,toluene,Cc1ccccc1,0.0001057,0.0009677159774671,-3.014252088475056,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,66657,54486
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,toluene,Cc1ccccc1,2.622e-06,2.5068383430179908e-05,-4.600873671226821,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66667,54496
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,toluene,Cc1ccccc1,3.4440000000000004e-06,3.27491547997886e-05,-4.4847999039324895,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66668,54497
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,toluene,Cc1ccccc1,4.499e-06,4.255468369910211e-05,-4.371052633165036,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66669,54498
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,toluene,Cc1ccccc1,5.878e-06,5.530230160289001e-05,-4.257256793602464,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66670,54499
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,toluene,Cc1ccccc1,7.596999999999999e-06,7.109198992902263e-05,-4.148179329306736,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66671,54500
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,toluene,Cc1ccccc1,9.71e-06,9.03732926276115e-05,-4.043959894504176,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66672,54501
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,toluene,Cc1ccccc1,1.245e-05,0.000115243080732,-3.938385140472944,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66673,54502
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,toluene,Cc1ccccc1,1.592e-05,0.0001465532062454,-3.8340046757621535,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66674,54503
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,toluene,Cc1ccccc1,2.039e-05,0.0001866607893325,-3.728946902002559,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,66675,54504
Nc1ccccc1C(=O)O,295.55,toluene,Cc1ccccc1,0.007,0.0661504044086939,-1.179467496420889,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,66748,54577
Nc1ccccc1C(=O)O,306.95,toluene,Cc1ccccc1,0.012,0.1125672529316963,-0.9485879322156904,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,66749,54578
Nc1ccccc1C(=O)O,308.85,toluene,Cc1ccccc1,0.013,0.1218170526164317,-0.9142919125337022,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,66750,54579
Nc1ccccc1C(=O)O,312.65,toluene,Cc1ccccc1,0.015,0.1402553612121862,-0.8530805289996574,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,66751,54580
Nc1ccccc1C(=O)O,316.75,toluene,Cc1ccccc1,0.018,0.1680567513263135,-0.7745440359771997,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,66752,54581
Nc1ccccc1C(=O)O,322.25,toluene,Cc1ccccc1,0.024,0.2240785362065173,-0.649599741204787,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,66753,54582
Nc1ccccc1C(=O)O,325.95,toluene,Cc1ccccc1,0.026,0.2422463281994868,-0.6157427969594951,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,66754,54583
Nc1ccccc1C(=O)O,326.05,toluene,Cc1ccccc1,0.026,0.2422191962290836,-0.6157914413498488,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,66755,54584
O=C(O)c1ccccc1O,305.65,toluene,Cc1ccccc1,0.007,0.0654267401746279,-1.184244717473898,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,66756,54585
O=C(O)c1ccccc1O,314.15,toluene,Cc1ccccc1,0.011,0.1022728069563321,-0.9902398243397322,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,66757,54586
O=C(O)c1ccccc1O,323.45,toluene,Cc1ccccc1,0.017,0.1573810932575128,-0.8030474421620047,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,66758,54587
O=C(O)c1ccccc1O,326.85,toluene,Cc1ccccc1,0.019,0.1755858077103884,-0.7555105902645115,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,66759,54588
O=C(O)c1ccccc1O,329.05,toluene,Cc1ccccc1,0.021,0.1939853351139648,-0.7122311005842777,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,66760,54589
O=C(O)c1ccccc1O,332.25,toluene,Cc1ccccc1,0.025,0.231048374456034,-0.6362970826192339,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,66761,54590
O=C(O)c1ccccc1O,333.35,toluene,Cc1ccccc1,0.027,0.2497349084403114,-0.6025207468622511,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,66762,54591
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,283.15,toluene,Cc1ccccc1,0.000765,0.0072799643931295,-2.1378707448497623,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66975,54797
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.25,toluene,Cc1ccccc1,0.001165,0.011031544026044,-1.9573636974364024,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66976,54798
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.25,toluene,Cc1ccccc1,0.001503,0.0141604320204651,-1.8489234965585404,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66977,54799
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.45,toluene,Cc1ccccc1,0.001987,0.0186242620237332,-1.72992092692169,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66978,54800
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.15,toluene,Cc1ccccc1,0.002379,0.022194507791698,-1.6537544818942924,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66979,54801
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.15,toluene,Cc1ccccc1,0.002866,0.0266049693045897,-1.5750372378050348,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66980,54802
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.45,toluene,Cc1ccccc1,0.003437,0.0317362511696221,-1.498444375391567,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66981,54803
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,318.65,toluene,Cc1ccccc1,0.003879,0.0356276272476127,-1.448213100118308,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66982,54804
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.25,toluene,Cc1ccccc1,0.004493,0.0410814965071245,-1.3863537444090213,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66983,54805
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.25,toluene,Cc1ccccc1,0.004939,0.0449274667358024,-1.3474880686911694,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66984,54806
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.25,toluene,Cc1ccccc1,0.005422,0.0490679641692208,-1.3092019605317176,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66985,54807
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.25,toluene,Cc1ccccc1,0.006141,0.0553009530703591,-1.2572673838918464,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,66986,54808
CC(C)(C)c1ccc(C(=O)O)cc1,293.15,toluene,Cc1ccccc1,0.0315,0.3060004045224464,-0.5142779993950535,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67273,55088
CC(C)(C)c1ccc(C(=O)O)cc1,298.15,toluene,Cc1ccccc1,0.0385,0.3747025821168075,-0.4263133141247308,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67274,55089
CC(C)(C)c1ccc(C(=O)O)cc1,303.15,toluene,Cc1ccccc1,0.0466,0.4549120361899542,-0.3420725723330969,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67275,55090
CC(C)(C)c1ccc(C(=O)O)cc1,308.15,toluene,Cc1ccccc1,0.0538,0.5263073475397456,-0.2787605669508149,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67276,55091
CC(C)(C)c1ccc(C(=O)O)cc1,313.15,toluene,Cc1ccccc1,0.0622,0.6105559994981035,-0.2142744968990041,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67277,55092
CC(C)(C)c1ccc(C(=O)O)cc1,318.15,toluene,Cc1ccccc1,0.0707,0.6964508832662673,-0.1571095064885364,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67278,55093
CC(C)(C)c1ccc(C(=O)O)cc1,323.15,toluene,Cc1ccccc1,0.0802,0.7937171289228655,-0.1003342472407777,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67279,55094
CC(C)(C)c1ccc(C(=O)O)cc1,328.15,toluene,Cc1ccccc1,0.0888,0.8820889548034843,-0.0544876159653873,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67280,55095
CC(C)(C)c1ccc(C(=O)O)cc1,333.15,toluene,Cc1ccccc1,0.0962,0.958140393372092,-0.0185708504208792,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,67281,55096
On1nnc2ccccc21,278.15,toluene,Cc1ccccc1,1.105e-05,0.0001056475863969,-3.9761404203008417,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67292,55107
On1nnc2ccccc21,280.65,toluene,Cc1ccccc1,1.203e-05,0.0001147116617242,-3.9403924289598735,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67293,55108
On1nnc2ccccc21,283.15,toluene,Cc1ccccc1,1.496e-05,0.0001422569680292,-3.846926451804388,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67294,55109
On1nnc2ccccc21,285.65,toluene,Cc1ccccc1,1.605e-05,0.0001522291738241,-3.8175021096107344,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67295,55110
On1nnc2ccccc21,288.15,toluene,Cc1ccccc1,1.985e-05,0.0001877580437508,-3.7264014482957095,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67296,55111
On1nnc2ccccc21,290.65,toluene,Cc1ccccc1,2.167e-05,0.000204432952428,-3.689449099221177,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67297,55112
On1nnc2ccccc21,293.15,toluene,Cc1ccccc1,2.487e-05,0.00023399019437,-3.630802341821512,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67298,55113
On1nnc2ccccc21,295.65,toluene,Cc1ccccc1,2.849e-05,0.0002673261796561,-3.572958508046846,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67299,55114
On1nnc2ccccc21,298.15,toluene,Cc1ccccc1,3.256e-05,0.0003047009315788,-3.516126217983024,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67300,55115
On1nnc2ccccc21,300.65,toluene,Cc1ccccc1,3.615e-05,0.0003373665514348,-3.4718979782003223,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67301,55116
On1nnc2ccccc21,303.15,toluene,Cc1ccccc1,4.282e-05,0.000398549178616,-3.3995180815857773,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67302,55117
On1nnc2ccccc21,305.65,toluene,Cc1ccccc1,4.871e-05,0.0004521117306922,-3.344754224421556,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67303,55118
On1nnc2ccccc21,308.15,toluene,Cc1ccccc1,5.561e-05,0.0005147746452199,-3.288382852040072,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67304,55119
On1nnc2ccccc21,310.65,toluene,Cc1ccccc1,6.199e-05,0.0005722298381454,-3.24242950024616,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67305,55120
On1nnc2ccccc21,313.15,toluene,Cc1ccccc1,6.923e-05,0.000637337900917,-3.195630254327784,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,67306,55121
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,toluene,Cc1ccccc1,0.00016,0.0015055685952545,-2.8222994527969325,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67325,55140
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,toluene,Cc1ccccc1,0.0002,0.0018719407918223,-2.727707891811323,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67326,55141
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,toluene,Cc1ccccc1,0.00026,0.002420488021712,-2.6160970622142625,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67327,55142
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,toluene,Cc1ccccc1,0.00032,0.0029629824279359,-2.52827092410992,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67328,55143
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,toluene,Cc1ccccc1,0.0004,0.0036836562041493,-2.4337209093134424,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67329,55144
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,toluene,Cc1ccccc1,0.00049,0.0044878254114173,-2.347964046656729,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67330,55145
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,toluene,Cc1ccccc1,0.00061,0.0055562224535742,-2.255220374808832,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67331,55146
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,328.15,toluene,Cc1ccccc1,0.00076,0.0068842544012376,-2.1621430890980755,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67332,55147
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,333.15,toluene,Cc1ccccc1,0.0009,0.0081088630367822,-2.091040034995601,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,67333,55148
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,toluene,Cc1ccccc1,2.502e-05,0.0002379214670612,-3.6235663708856034,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67514,55313
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,toluene,Cc1ccccc1,3.223e-05,0.000304862300723,-3.5158962771768136,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67515,55314
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,toluene,Cc1ccccc1,4.064e-05,0.000382368776354,-3.417517578767265,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67516,55315
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,toluene,Cc1ccccc1,5.118e-05,0.0004789583557862,-3.319702245747169,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67517,55316
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,toluene,Cc1ccccc1,6.276e-05,0.0005841533217982,-3.2334731493401514,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67518,55317
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,toluene,Cc1ccccc1,7.567e-05,0.0007004815475643,-3.154603300630208,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67519,55318
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,toluene,Cc1ccccc1,9.188e-05,0.0008458750947647,-3.0726937618537518,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67520,55319
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,toluene,Cc1ccccc1,0.0001116,0.0010217383191992,-2.9906603185650504,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67521,55320
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,toluene,Cc1ccccc1,0.0001338,0.0012181450804741,-2.914300984365627,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,67522,55321
Cc1cccc(C(=O)O)c1N,278.15,toluene,Cc1ccccc1,0.001104,0.0105667468257076,-1.9760586979438248,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67550,55349
Cc1cccc(C(=O)O)c1N,283.15,toluene,Cc1ccccc1,0.001446,0.0137699446584771,-1.8610678051727272,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67551,55350
Cc1cccc(C(=O)O)c1N,288.15,toluene,Cc1ccccc1,0.001843,0.0174644896123916,-1.7578441017962054,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67552,55351
Cc1cccc(C(=O)O)c1N,293.15,toluene,Cc1ccccc1,0.002355,0.022208843974922,-1.653474046961597,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67553,55352
Cc1cccc(C(=O)O)c1N,298.15,toluene,Cc1ccccc1,0.002983,0.0279979307380393,-1.5528740651670507,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67554,55353
Cc1cccc(C(=O)O)c1N,303.15,toluene,Cc1ccccc1,0.003821,0.0356990216267577,-1.4473436860705169,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67555,55354
Cc1cccc(C(=O)O)c1N,308.15,toluene,Cc1ccccc1,0.004904,0.0456168804238904,-1.3408744178979206,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67556,55355
Cc1cccc(C(=O)O)c1N,313.15,toluene,Cc1ccccc1,0.006195,0.057383294722383,-1.241214519898458,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67557,55356
Cc1cccc(C(=O)O)c1N,318.15,toluene,Cc1ccccc1,0.007973,0.0735741559361932,-1.1332747115505584,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,67558,55357
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,toluene,Cc1ccccc1,0.00044,0.0042309577750279,-2.3735613089073917,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67697,55487
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,toluene,Cc1ccccc1,0.000533,0.0050986036482572,-2.2925487476060127,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67698,55488
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,toluene,Cc1ccccc1,0.000648,0.0061658361190587,-2.210008022511607,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67699,55489
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,288.15,toluene,Cc1ccccc1,0.00076,0.0071940458492933,-2.143026798651003,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67700,55490
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,293.15,toluene,Cc1ccccc1,0.000895,0.0084279698788539,-2.074277025208086,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67701,55491
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,298.15,toluene,Cc1ccccc1,0.001053,0.0098641841011492,-2.00593883083983,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67702,55492
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,303.15,toluene,Cc1ccccc1,0.001222,0.0113872510865118,-1.943581103141744,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67703,55493
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,308.15,toluene,Cc1ccccc1,0.001413,0.0130977396953735,-1.882803644994883,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67704,55494
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,toluene,Cc1ccccc1,0.001615,0.014890861560904,-1.827080173952204,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,67705,55495
O=C(O)c1ccccc1,278.15,toluene,Cc1ccccc1,0.035,0.3467633849613472,-0.4599667662960277,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,67869,55657
O=C(O)c1ccccc1,283.15,toluene,Cc1ccccc1,0.043,0.4272597434464423,-0.3693080246241352,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,67870,55658
O=C(O)c1ccccc1,293.15,toluene,Cc1ccccc1,0.062,0.621870453526901,-0.2063000770103348,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,67871,55659
O=C(O)c1ccccc1,303.15,toluene,Cc1ccccc1,0.089,0.9092604232016815,-0.0413117117601593,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,67872,55660
O=C(O)c1ccccc1,313.15,toluene,Cc1ccccc1,0.128,1.3512597217129034,0.1307388315283089,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,67873,55661
O=C(O)c1ccccc1,323.15,toluene,Cc1ccccc1,0.178,1.97121036676282,0.2947329744819212,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,67874,55662
O=C(O)c1cc2ccccc2[nH]1,287.85,toluene,Cc1ccccc1,0.0005204,0.00492667741298,-2.3074458733551357,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68082,55850
O=C(O)c1cc2ccccc2[nH]1,293.65,toluene,Cc1ccccc1,0.0006448,0.006067107727376,-2.2170182936681804,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68083,55851
O=C(O)c1cc2ccccc2[nH]1,297.95,toluene,Cc1ccccc1,0.0007216,0.006758702121927,-2.170136693910719,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68084,55852
O=C(O)c1cc2ccccc2[nH]1,302.85,toluene,Cc1ccccc1,0.0007861,0.0073241203471036,-2.135244528153299,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68085,55853
O=C(O)c1cc2ccccc2[nH]1,307.05,toluene,Cc1ccccc1,0.0008983,0.0083320494221375,-2.0792481626683688,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68086,55854
O=C(O)c1cc2ccccc2[nH]1,311.55,toluene,Cc1ccccc1,0.0009885,0.0091242570910629,-2.039802486256308,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68087,55855
O=C(O)c1cc2ccccc2[nH]1,313.55,toluene,Cc1ccccc1,0.0010377,0.0095577484613961,-2.019644403326118,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68088,55856
O=C(O)c1cc2ccccc2[nH]1,317.45,toluene,Cc1ccccc1,0.0011304,0.0103676696330708,-1.984318850094264,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68089,55857
O=C(O)c1cc2ccccc2[nH]1,325.15,toluene,Cc1ccccc1,0.0015526,0.0141232380790297,-1.8500657198117527,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68090,55858
O=C(O)c1cc2ccccc2[nH]1,337.85,toluene,Cc1ccccc1,0.00295,0.0264923577723129,-1.5768793885529724,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68091,55859
O=C(O)c1cc2ccccc2[nH]1,342.55,toluene,Cc1ccccc1,0.0037934,0.0339134142858251,-1.4696284847471537,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68092,55860
O=C(O)c1cc2ccccc2[nH]1,348.25,toluene,Cc1ccccc1,0.00427,0.0379440989637073,-1.420855755651779,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68093,55861
O=C(O)c1cc2ccccc2[nH]1,360.15,toluene,Cc1ccccc1,0.0064239,0.0564258375010923,-1.2485219861819028,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,68094,55862
Nc1ccc(Cc2ccc(N)cc2)cc1,293.15,toluene,Cc1ccccc1,0.0156,0.1490953384470061,-0.8265359348058275,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68121,55889
Nc1ccc(Cc2ccc(N)cc2)cc1,298.15,toluene,Cc1ccccc1,0.0195,0.1861068070955993,-0.7302377417000177,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68122,55890
Nc1ccc(Cc2ccc(N)cc2)cc1,303.15,toluene,Cc1ccccc1,0.0244,0.2327741198858467,-0.6330653067350375,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68123,55891
Nc1ccc(Cc2ccc(N)cc2)cc1,308.15,toluene,Cc1ccccc1,0.03,0.2862790857176871,-0.54321037845124,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68124,55892
Nc1ccc(Cc2ccc(N)cc2)cc1,313.15,toluene,Cc1ccccc1,0.038,0.3636251148216505,-0.4393461286079951,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68125,55893
Nc1ccc(Cc2ccc(N)cc2)cc1,318.15,toluene,Cc1ccccc1,0.0487,0.4686390579555611,-0.3291615186675822,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68126,55894
Nc1ccc(Cc2ccc(N)cc2)cc1,323.15,toluene,Cc1ccccc1,0.0599,0.5800127753358437,-0.2365624405805832,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68127,55895
Nc1ccc(Cc2ccc(N)cc2)cc1,328.15,toluene,Cc1ccccc1,0.075,0.7338928557495752,-0.134367340020277,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68128,55896
Nc1ccc(Cc2ccc(N)cc2)cc1,333.15,toluene,Cc1ccccc1,0.0932,0.9251897559140564,-0.0337691845640076,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,68129,55897
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.26,isobutanol,CC(C)CO,0.0012,0.0131878182429756,-1.879827047016957,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68358,56123
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.15,isobutanol,CC(C)CO,0.0018,0.0197001225137121,-1.7055310729823816,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68359,56124
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.1,isobutanol,CC(C)CO,0.0029,0.0316214530565253,-1.5000181774167245,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68360,56125
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,293.38,isobutanol,CC(C)CO,0.0046,0.0499851157782555,-1.3011592976179462,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68361,56126
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,298.02,isobutanol,CC(C)CO,0.007,0.0759013369693668,-1.119750574126857,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68362,56127
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.85,isobutanol,CC(C)CO,0.0107,0.11590063752196,-0.9359141751536788,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68363,56128
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.4,isobutanol,CC(C)CO,0.0156,0.1690532145671753,-0.7719765666579718,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68364,56129
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.25,isobutanol,CC(C)CO,0.0232,0.2521472118906974,-0.5983458296749035,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68365,56130
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,316.95,isobutanol,CC(C)CO,0.0336,0.3673759928500073,-0.4348892272175361,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68366,56131
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,321.95,isobutanol,CC(C)CO,0.0492,0.5440262917898827,-0.264380111141257,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,68367,56132
S=c1[nH]c2ccccc2s1,273.15,isobutanol,CC(C)CO,0.01008,0.1123231011436188,-0.9495309145539336,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68538,56233
S=c1[nH]c2ccccc2s1,275.65,isobutanol,CC(C)CO,0.01102,0.1226190263998259,-0.91144213651136,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68539,56234
S=c1[nH]c2ccccc2s1,278.15,isobutanol,CC(C)CO,0.01203,0.1336713253347026,-0.8739617459506216,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68540,56235
S=c1[nH]c2ccccc2s1,280.65,isobutanol,CC(C)CO,0.01317,0.1461537251747119,-0.8351901108422701,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68541,56236
S=c1[nH]c2ccccc2s1,283.15,isobutanol,CC(C)CO,0.01435,0.1590534750938412,-0.7984568377317695,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68542,56237
S=c1[nH]c2ccccc2s1,285.65,isobutanol,CC(C)CO,0.01552,0.171808157093086,-0.7649562206187629,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68543,56238
S=c1[nH]c2ccccc2s1,288.15,isobutanol,CC(C)CO,0.0169,0.1868755586233431,-0.728447496101808,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68544,56239
S=c1[nH]c2ccccc2s1,290.65,isobutanol,CC(C)CO,0.0184,0.2032939521306228,-0.6918755411620924,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68545,56240
S=c1[nH]c2ccccc2s1,293.15,isobutanol,CC(C)CO,0.0199,0.2196950704693159,-0.6581796876948413,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68546,56241
S=c1[nH]c2ccccc2s1,295.65,isobutanol,CC(C)CO,0.0215,0.2371322724377221,-0.6250093368364757,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68547,56242
S=c1[nH]c2ccccc2s1,298.15,isobutanol,CC(C)CO,0.02312,0.2547621063382878,-0.5938651690840926,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68548,56243
S=c1[nH]c2ccccc2s1,300.65,isobutanol,CC(C)CO,0.02516,0.2771734942155603,-0.5572483031594737,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68549,56244
S=c1[nH]c2ccccc2s1,303.15,isobutanol,CC(C)CO,0.02696,0.2968885367912677,-0.5274065706909448,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68550,56245
S=c1[nH]c2ccccc2s1,305.65,isobutanol,CC(C)CO,0.02916,0.3209704442927684,-0.493534956602979,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68551,56246
S=c1[nH]c2ccccc2s1,308.15,isobutanol,CC(C)CO,0.03114,0.3426861684294779,-0.4651034243007416,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68552,56247
S=c1[nH]c2ccccc2s1,310.65,isobutanol,CC(C)CO,0.03364,0.3701538941908667,-0.4316176772781088,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68553,56248
S=c1[nH]c2ccccc2s1,313.15,isobutanol,CC(C)CO,0.03614,0.3977544080034209,-0.4003849987060091,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68554,56249
S=c1[nH]c2ccccc2s1,315.65,isobutanol,CC(C)CO,0.03859,0.4246789392518069,-0.3719392760790646,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68555,56250
S=c1[nH]c2ccccc2s1,318.15,isobutanol,CC(C)CO,0.04115,0.4528982541953082,-0.3439993534058161,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,68556,56251
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,isobutanol,CC(C)CO,0.007059,0.0780433893606964,-1.1076638778130945,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68586,56272
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,isobutanol,CC(C)CO,0.008111,0.0893357555689999,-1.0489746851387576,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68587,56273
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,isobutanol,CC(C)CO,0.009226,0.1012283934469204,-0.9946976556010924,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68588,56274
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,isobutanol,CC(C)CO,0.01067,0.1166973155584986,-0.9329391341134996,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68589,56275
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,isobutanol,CC(C)CO,0.01219,0.1328368310790067,-0.8766814933666102,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68590,56276
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,isobutanol,CC(C)CO,0.01368,0.1486183697267435,-0.8279275070095434,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68591,56277
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,isobutanol,CC(C)CO,0.01556,0.1685230592975226,-0.7733406654722444,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68592,56278
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,isobutanol,CC(C)CO,0.0179,0.193347308357997,-0.7136618694838863,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68593,56279
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,isobutanol,CC(C)CO,0.02013,0.2167987596276099,-0.6639432068588607,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,68594,56280
O=C1CCc2cc(O)ccc2N1,278.15,isobutanol,CC(C)CO,0.001145,0.0125840206644347,-1.9001805772218168,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68642,56328
O=C1CCc2cc(O)ccc2N1,283.15,isobutanol,CC(C)CO,0.001341,0.0146698456714701,-1.8335744549625443,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68643,56329
O=C1CCc2cc(O)ccc2N1,288.15,isobutanol,CC(C)CO,0.001619,0.017628446286736,-1.7537859633009094,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68644,56330
O=C1CCc2cc(O)ccc2N1,293.15,isobutanol,CC(C)CO,0.001923,0.0208474461950278,-1.680947138356262,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68645,56331
O=C1CCc2cc(O)ccc2N1,298.15,isobutanol,CC(C)CO,0.002291,0.0247177775093058,-1.606990581270794,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68646,56332
O=C1CCc2cc(O)ccc2N1,303.15,isobutanol,CC(C)CO,0.002685,0.028848030873828,-1.5398838258294525,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68647,56333
O=C1CCc2cc(O)ccc2N1,308.15,isobutanol,CC(C)CO,0.003161,0.0338094782391349,-1.4709615313819104,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68648,56334
O=C1CCc2cc(O)ccc2N1,313.15,isobutanol,CC(C)CO,0.003777,0.040218996582522,-1.395568768749465,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68649,56335
O=C1CCc2cc(O)ccc2N1,318.15,isobutanol,CC(C)CO,0.004273,0.0452870559690936,-1.3440259111107118,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68650,56336
O=C1CCc2cc(O)ccc2N1,323.15,isobutanol,CC(C)CO,0.004928,0.0519901350462881,-1.2840790544690637,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,68651,56337
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,isobutanol,CC(C)CO,0.00434,0.0478514446231657,-1.320104946447246,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68739,56425
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,isobutanol,CC(C)CO,0.00534,0.0586516982048701,-1.2317194087773171,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68740,56426
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,isobutanol,CC(C)CO,0.00657,0.071893825644826,-1.1433084059109042,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68741,56427
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,isobutanol,CC(C)CO,0.0080299999999999,0.0875900213737833,-1.057545367680642,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68742,56428
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,isobutanol,CC(C)CO,0.0098,0.1065347701204292,-0.972508626901554,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68743,56429
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,isobutanol,CC(C)CO,0.012,0.130145314323533,-0.8855714633600928,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68744,56430
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,isobutanol,CC(C)CO,0.0148,0.1601682040291316,-0.7954236941521581,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68745,56431
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,isobutanol,CC(C)CO,0.0179,0.193347308357997,-0.7136618694838863,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68746,56432
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,isobutanol,CC(C)CO,0.0218,0.2351853766810698,-0.6285896852496182,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,68747,56433
NC(=O)Cc1ccccc1,273.75,isobutanol,CC(C)CO,0.00630343,0.0699328544171731,-1.1553187449997473,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68825,56502
NC(=O)Cc1ccccc1,279.15,isobutanol,CC(C)CO,0.0075095699999999,0.0829822985318284,-1.0810145397906767,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68826,56503
NC(=O)Cc1ccccc1,284.15,isobutanol,CC(C)CO,0.00899388,0.0990519514907804,-1.0041369637061652,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68827,56504
NC(=O)Cc1ccccc1,289.15,isobutanol,CC(C)CO,0.01085985,0.1192459393552119,-0.9235564009306184,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68828,56505
NC(=O)Cc1ccccc1,293.75,isobutanol,CC(C)CO,0.01287812,0.1410602500351461,-0.8505953506857455,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68829,56506
NC(=O)Cc1ccccc1,299.15,isobutanol,CC(C)CO,0.01601563,0.1750543568784183,-0.7568270757318055,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68830,56507
NC(=O)Cc1ccccc1,303.25,isobutanol,CC(C)CO,0.0186364,0.2034183907281324,-0.6916097857756651,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68831,56508
NC(=O)Cc1ccccc1,308.95,isobutanol,CC(C)CO,0.02299752,0.2507183917284206,-0.600813806715117,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68832,56509
NC(=O)Cc1ccccc1,313.15,isobutanol,CC(C)CO,0.02650289,0.2888014557521217,-0.5394006219627862,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68833,56510
NC(=O)Cc1ccccc1,319.15,isobutanol,CC(C)CO,0.03232341,0.3521725848854184,-0.4532444550024611,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68834,56511
NC(=O)Cc1ccccc1,324.95,isobutanol,CC(C)CO,0.0386345,0.4212255968584515,-0.3754852456617432,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,68835,56512
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,isobutanol,CC(C)CO,0.02244,0.251997257229315,-0.598604186109948,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68894,56562
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,isobutanol,CC(C)CO,0.0265499999999999,0.2979647324716372,-0.5258351365927498,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68895,56563
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,isobutanol,CC(C)CO,0.03159,0.3546123494171167,-0.4502461441149122,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68896,56564
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,isobutanol,CC(C)CO,0.03819,0.4296333593959772,-0.3669020046848587,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68897,56565
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,isobutanol,CC(C)CO,0.04755,0.5373986294955747,-0.2697034454638259,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68898,56566
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,isobutanol,CC(C)CO,0.05944,0.6771681616616799,-0.1693034692572792,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68899,56567
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,isobutanol,CC(C)CO,0.07074,0.8116462860797157,-0.0906331942461064,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68900,56568
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,isobutanol,CC(C)CO,0.08599,0.9980167086411998,-0.0008621877607957,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68901,56569
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,isobutanol,CC(C)CO,0.1036,1.219661702602058,0.086239387177231,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68902,56570
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,isobutanol,CC(C)CO,0.123,1.472347320751998,0.1680102703910406,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,68903,56571
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,isobutanol,CC(C)CO,0.0040599999999999,0.0447516695607241,-1.3491907577227256,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68931,56599
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,isobutanol,CC(C)CO,0.005379,0.0590823698870979,-1.2285420927736443,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68932,56600
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,isobutanol,CC(C)CO,0.0072999999999999,0.0799407711967804,-1.097231666372503,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68933,56601
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,isobutanol,CC(C)CO,0.00972,0.1062052246768748,-0.9738541179765496,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68934,56602
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,isobutanol,CC(C)CO,0.01267,0.138134608464662,-0.8596974989577965,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68935,56603
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,isobutanol,CC(C)CO,0.0166699999999999,0.181652151456108,-0.7407594540634052,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68936,56604
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,isobutanol,CC(C)CO,0.0211799999999999,0.2307077133849816,-0.6369378852165118,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68937,56605
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,isobutanol,CC(C)CO,0.02763,0.3014325476723941,-0.5208098558324274,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68938,56606
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,isobutanol,CC(C)CO,0.03524,0.3854766628246588,-0.4140019094762301,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68939,56607
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,isobutanol,CC(C)CO,0.04414,0.4847778777789857,-0.3144572068651302,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,68940,56608
CC(=O)c1cccc(O)c1,289.15,isobutanol,CC(C)CO,0.1187599999999999,1.4637051136576829,0.1654535901028411,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69036,56696
CC(=O)c1cccc(O)c1,292.15,isobutanol,CC(C)CO,0.12598,1.5609323002651905,0.193384067534654,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69037,56697
CC(=O)c1cccc(O)c1,295.15,isobutanol,CC(C)CO,0.14562,1.8403323975474413,0.2648962715872469,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69038,56698
CC(=O)c1cccc(O)c1,298.15,isobutanol,CC(C)CO,0.1658299999999999,2.139916134645617,0.3303967532677265,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69039,56699
CC(=O)c1cccc(O)c1,301.15,isobutanol,CC(C)CO,0.18445,2.4276609077354383,0.3851880249963734,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69040,56700
CC(=O)c1cccc(O)c1,304.15,isobutanol,CC(C)CO,0.20461,2.753073438533447,0.4398177964003931,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69041,56701
CC(=O)c1cccc(O)c1,307.15,isobutanol,CC(C)CO,0.23548,3.286574771075526,0.5167435171263881,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69042,56702
CC(=O)c1cccc(O)c1,310.15,isobutanol,CC(C)CO,0.26452,3.826215281135859,0.5827694018593542,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69043,56703
CC(=O)c1cccc(O)c1,313.15,isobutanol,CC(C)CO,0.29262,4.388256854348778,0.6422920398601979,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69044,56704
CC(=O)c1cccc(O)c1,316.15,isobutanol,CC(C)CO,0.32012,4.979175739867229,0.6971574549574571,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69045,56705
CC(=O)c1cccc(O)c1,319.15,isobutanol,CC(C)CO,0.34823,5.633008738276315,0.7507404249407017,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69046,56706
CC(=O)c1cccc(O)c1,322.15,isobutanol,CC(C)CO,0.38012,6.4456904966526,0.8092694481165921,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69047,56707
CC(=O)c1cccc(O)c1,325.15,isobutanol,CC(C)CO,0.42074,7.611677522048467,0.8814803805921837,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,69048,56708
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,isobutanol,CC(C)CO,0.0139,0.1554900107072502,-0.8082975065347062,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69209,56847
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,isobutanol,CC(C)CO,0.0175,0.1955338149614265,-0.7087781263436309,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69210,56848
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,isobutanol,CC(C)CO,0.022,0.2457524258407887,-0.6095021865209792,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69211,56849
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,isobutanol,CC(C)CO,0.0274,0.3062526060266373,-0.513920207025214,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69212,56850
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,isobutanol,CC(C)CO,0.0334,0.3738843622279105,-0.4272626989007453,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69213,56851
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,isobutanol,CC(C)CO,0.0409,0.4590369406018273,-0.3381523635825924,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69214,56852
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,isobutanol,CC(C)CO,0.0491,0.5532875270871496,-0.2570491200954107,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69215,56853
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,isobutanol,CC(C)CO,0.0584,0.6612800045060468,-0.1796146091030286,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69216,56854
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,isobutanol,CC(C)CO,0.0696,0.7935610592831982,-0.1004196515309925,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,69217,56855
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,isobutanol,CC(C)CO,0.01359,0.1505136812416393,-0.8224240222116622,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69376,56990
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,isobutanol,CC(C)CO,0.01502,0.1657700299007532,-0.7804939841913107,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69377,56991
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,isobutanol,CC(C)CO,0.01718,0.1891414869559871,-0.723213201033888,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69378,56992
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,isobutanol,CC(C)CO,0.01965,0.2157593479405358,-0.6660303790609822,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69379,56993
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,isobutanol,CC(C)CO,0.02271,0.2489991786153535,-0.6038020855283915,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69380,56994
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,isobutanol,CC(C)CO,0.02588,0.2832636229743235,-0.5478091944731953,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69381,56995
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,isobutanol,CC(C)CO,0.03005,0.3286517427309987,-0.4832640604581623,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69382,56996
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,isobutanol,CC(C)CO,0.03569,0.3905812195468989,-0.4082886428792862,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69383,56997
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,isobutanol,CC(C)CO,0.04259,0.4669973682109313,-0.3306855669171655,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69384,56998
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,isobutanol,CC(C)CO,0.0513,0.5649478330356709,-0.2479916528367148,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,69385,56999
O=Cc1cc(C=O)cc(C=O)c1,283.15,isobutanol,CC(C)CO,0.000219,0.002393057992038,-2.6210467768078094,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69395,57009
O=Cc1cc(C=O)cc(C=O)c1,288.15,isobutanol,CC(C)CO,0.000308,0.0033492533095603,-2.4750520048088864,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69396,57010
O=Cc1cc(C=O)cc(C=O)c1,293.15,isobutanol,CC(C)CO,0.000396,0.0042865197167084,-2.367895174307948,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69397,57011
O=Cc1cc(C=O)cc(C=O)c1,298.15,isobutanol,CC(C)CO,0.000488,0.0052555724677464,-2.279379971159562,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69398,57012
O=Cc1cc(C=O)cc(C=O)c1,303.15,isobutanol,CC(C)CO,0.000917,0.0098349464955917,-2.0072279984017327,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69399,57013
O=Cc1cc(C=O)cc(C=O)c1,308.15,isobutanol,CC(C)CO,0.001931,0.0206281699496149,-1.6855392992220837,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69400,57014
O=Cc1cc(C=O)cc(C=O)c1,313.15,isobutanol,CC(C)CO,0.00277,0.0294662754691577,-1.5306747554095488,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69401,57015
O=Cc1cc(C=O)cc(C=O)c1,318.15,isobutanol,CC(C)CO,0.003872,0.0410205690257265,-1.386998319515701,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69402,57016
O=Cc1cc(C=O)cc(C=O)c1,323.15,isobutanol,CC(C)CO,0.006009,0.0634635708018238,-1.1974754958047895,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,69403,57017
COc1cc2c(cc1OC)C(=O)CC2,283.15,isobutanol,CC(C)CO,0.012251,0.1354998856287488,-0.8680610713639242,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69471,57073
COc1cc2c(cc1OC)C(=O)CC2,288.15,isobutanol,CC(C)CO,0.016061,0.1774466899851519,-0.750932097384807,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69472,57074
COc1cc2c(cc1OC)C(=O)CC2,293.15,isobutanol,CC(C)CO,0.021245,0.2348661165175468,-0.6291796331622906,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69473,57075
COc1cc2c(cc1OC)C(=O)CC2,298.15,isobutanol,CC(C)CO,0.028843,0.3196974737572771,-0.4952607955006275,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69474,57076
COc1cc2c(cc1OC)C(=O)CC2,303.15,isobutanol,CC(C)CO,0.038549,0.4296256440522,-0.3669098038029711,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69475,57077
COc1cc2c(cc1OC)C(=O)CC2,308.15,isobutanol,CC(C)CO,0.049285,0.5527177457570148,-0.2574965915777555,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69476,57078
COc1cc2c(cc1OC)C(=O)CC2,313.15,isobutanol,CC(C)CO,0.064568,0.7322273092649964,-0.1353540776370623,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69477,57079
COc1cc2c(cc1OC)C(=O)CC2,318.15,isobutanol,CC(C)CO,0.08062,0.9253994168359988,-0.0336707785177594,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69478,57080
COc1cc2c(cc1OC)C(=O)CC2,323.15,isobutanol,CC(C)CO,0.102188,1.1948661166774186,0.0773192458317536,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,69479,57081
O=C(O)COc1ccc(Cl)cc1,283.15,isobutanol,CC(C)CO,0.01458,0.1616404828142503,-0.7914498610056112,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69548,57145
O=C(O)COc1ccc(Cl)cc1,288.15,isobutanol,CC(C)CO,0.01779,0.1968951833191535,-0.7057649079527871,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69549,57146
O=C(O)COc1ccc(Cl)cc1,293.15,isobutanol,CC(C)CO,0.02237,0.247587713520461,-0.6062709108742993,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69550,57147
O=C(O)COc1ccc(Cl)cc1,298.15,isobutanol,CC(C)CO,0.02864,0.3173810682066896,-0.4984189824916396,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69551,57148
O=C(O)COc1ccc(Cl)cc1,303.15,isobutanol,CC(C)CO,0.03653,0.4062708951543032,-0.3911842889869852,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69552,57149
O=C(O)COc1ccc(Cl)cc1,308.15,isobutanol,CC(C)CO,0.04534,0.506374448607623,-0.2955282167124226,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69553,57150
O=C(O)COc1ccc(Cl)cc1,313.15,isobutanol,CC(C)CO,0.05577,0.6265614349178814,-0.2030363396135682,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69554,57151
O=C(O)COc1ccc(Cl)cc1,318.15,isobutanol,CC(C)CO,0.06885,0.780307491775226,-0.1077342233791962,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69555,57152
O=C(O)COc1ccc(Cl)cc1,323.15,isobutanol,CC(C)CO,0.08425,0.9658234249791527,-0.015102265475523,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,69556,57153
Nc1cccc(C(=O)O)c1,283.15,isobutanol,CC(C)CO,0.005057,0.0555275791994834,-1.2554912597747427,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69567,57159
Nc1cccc(C(=O)O)c1,288.15,isobutanol,CC(C)CO,0.005416,0.059197134215777,-1.2276993173378878,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69568,57160
Nc1cccc(C(=O)O)c1,293.15,isobutanol,CC(C)CO,0.005988,0.0651820161306332,-1.185872210595832,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69569,57161
Nc1cccc(C(=O)O)c1,298.15,isobutanol,CC(C)CO,0.006826,0.0739825270461268,-1.1308708384241846,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69570,57162
Nc1cccc(C(=O)O)c1,303.15,isobutanol,CC(C)CO,0.007965,0.0860325945694034,-1.0653369794567975,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69571,57163
Nc1cccc(C(=O)O)c1,308.15,isobutanol,CC(C)CO,0.009462,0.1018475992568093,-0.9920492036967916,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69572,57164
Nc1cccc(C(=O)O)c1,313.15,isobutanol,CC(C)CO,0.01134,0.1216765540246128,-0.9147930983410474,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69573,57165
Nc1cccc(C(=O)O)c1,318.15,isobutanol,CC(C)CO,0.01313,0.1404061913062323,-0.8526137412742457,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69574,57166
Nc1cccc(C(=O)O)c1,323.15,isobutanol,CC(C)CO,0.01576,0.1680969968055923,-0.774440045527871,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,69575,57167
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,isobutanol,CC(C)CO,0.02352,0.264417593786114,-0.5777096511908779,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69576,57168
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,isobutanol,CC(C)CO,0.02714,0.304770890088735,-0.5160265165895547,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69577,57169
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,isobutanol,CC(C)CO,0.03233,0.363196724248733,-0.4398580771308943,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69578,57170
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,isobutanol,CC(C)CO,0.03702,0.4159649829528059,-0.3809432279080262,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69579,57171
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,isobutanol,CC(C)CO,0.04338,0.4881331593304851,-0.3114616893213345,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69580,57172
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,isobutanol,CC(C)CO,0.05197,0.587401256778907,-0.2310651286141031,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69581,57173
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,isobutanol,CC(C)CO,0.06025,0.683571126968961,-0.165216289518994,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69582,57174
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,isobutanol,CC(C)CO,0.06819,0.7763081295077083,-0.1099658658759338,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69583,57175
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,isobutanol,CC(C)CO,0.07585,0.866152966021129,-0.0624054030953011,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69584,57176
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,isobutanol,CC(C)CO,0.08329,0.9538182888467052,-0.0205343545074615,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,69585,57177
Nc1ccccn1,273.15,isobutanol,CC(C)CO,0.0524699999999999,0.6108389852867943,-0.2140732529603675,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69766,57340
Nc1ccccn1,278.15,isobutanol,CC(C)CO,0.06691,0.7871978129064472,-0.1039161211874629,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69767,57341
Nc1ccccn1,283.15,isobutanol,CC(C)CO,0.08133,0.9671753636022954,-0.0144947745830237,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69768,57342
Nc1ccccn1,288.15,isobutanol,CC(C)CO,0.1055,1.2821404743329694,0.1079356101168764,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69769,57343
Nc1ccccn1,293.15,isobutanol,CC(C)CO,0.1324,1.651224283373281,0.2178060668520775,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69770,57344
Nc1ccccn1,298.15,isobutanol,CC(C)CO,0.1604,2.0564594645979546,0.3131201534391981,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69771,57345
Nc1ccccn1,303.15,isobutanol,CC(C)CO,0.1941999999999999,2.5824159635487045,0.4120261976995374,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69772,57346
Nc1ccccn1,308.15,isobutanol,CC(C)CO,0.2394,3.355883057962278,0.5258068186147783,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69773,57347
Nc1ccccn1,313.15,isobutanol,CC(C)CO,0.2986999999999999,4.518270152121062,0.6549721942841831,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,69774,57348
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,isobutanol,CC(C)CO,0.001542,0.016872077441245,-1.7728314398932623,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69775,57349
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,isobutanol,CC(C)CO,0.001722,0.0187518941236603,-1.726954857754574,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69776,57350
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,isobutanol,CC(C)CO,0.001922,0.020836584212632,-1.6811734743932367,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69777,57351
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,isobutanol,CC(C)CO,0.0021709999999999,0.0234202712731507,-1.6304080788729582,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69778,57352
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,isobutanol,CC(C)CO,0.002425,0.0260477623727332,-1.5842295787335148,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69779,57353
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,isobutanol,CC(C)CO,0.002718,0.0290583175549943,-1.536729534488594,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69780,57354
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,isobutanol,CC(C)CO,0.003041,0.0323578704890869,-1.4900200675687354,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69781,57355
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,isobutanol,CC(C)CO,0.003425,0.0362687065116727,-1.4404679328358885,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69782,57356
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,isobutanol,CC(C)CO,0.003852,0.0405944968992402,-1.391532836577514,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69783,57357
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,isobutanol,CC(C)CO,0.004319,0.045319265951337,-1.343717133139301,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,69784,57358
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,isobutanol,CC(C)CO,0.002116,0.0231670462668782,-1.635129334003222,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69858,57423
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,isobutanol,CC(C)CO,0.002896,0.0315777105809968,-1.5006193600174722,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69859,57424
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,isobutanol,CC(C)CO,0.003842,0.0417281208388283,-1.3795711726260165,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69860,57425
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,isobutanol,CC(C)CO,0.005259,0.0569193027773359,-1.2447404283665693,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69861,57426
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,isobutanol,CC(C)CO,0.007081,0.076401764274839,-1.116896612550222,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69862,57427
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,isobutanol,CC(C)CO,0.00958,0.1031132039789321,-0.98668571834385,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69863,57428
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,isobutanol,CC(C)CO,0.013134,0.1411698061825116,-0.8502581815458821,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69864,57429
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,isobutanol,CC(C)CO,0.018028,0.1937650338036875,-0.7127245915587475,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69865,57430
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,isobutanol,CC(C)CO,0.024883,0.2679698835703442,-0.5719140124419806,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,69866,57431
c1ccc2[nH]cnc2c1,283.15,isobutanol,CC(C)CO,0.07474,0.8824767931853582,-0.0542967065906333,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70087,57635
c1ccc2[nH]cnc2c1,288.15,isobutanol,CC(C)CO,0.083,0.983948237412744,-0.0070277479073905,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70088,57636
c1ccc2[nH]cnc2c1,293.15,isobutanol,CC(C)CO,0.09467,1.1314701220935552,0.053643090344464,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70089,57637
c1ccc2[nH]cnc2c1,298.15,isobutanol,CC(C)CO,0.1035,1.2427342716153829,0.094378275296151,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70090,57638
c1ccc2[nH]cnc2c1,303.15,isobutanol,CC(C)CO,0.1142,1.3814483853577275,0.1403346631409996,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70091,57639
c1ccc2[nH]cnc2c1,308.15,isobutanol,CC(C)CO,0.1249,1.5217515337804333,0.1823437481526904,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70092,57640
c1ccc2[nH]cnc2c1,313.15,isobutanol,CC(C)CO,0.1336,1.635794806837563,0.2137288251011002,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70093,57641
c1ccc2[nH]cnc2c1,318.15,isobutanol,CC(C)CO,0.1393,1.7079721823867788,0.232480793089343,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70094,57642
c1ccc2[nH]cnc2c1,323.15,isobutanol,CC(C)CO,0.1564,1.9462782527730769,0.2892049299740636,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,70095,57643
CC[C@H](C)[C@H](N)C(=O)O,283.15,isobutanol,CC(C)CO,0.001062,0.0116144853364078,-1.9350000299886063,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70096,57644
CC[C@H](C)[C@H](N)C(=O)O,288.15,isobutanol,CC(C)CO,0.001254,0.0136491617026207,-1.8648940210851928,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70097,57645
CC[C@H](C)[C@H](N)C(=O)O,293.15,isobutanol,CC(C)CO,0.001497,0.0162222112046841,-1.7898899486118638,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70098,57646
CC[C@H](C)[C@H](N)C(=O)O,298.15,isobutanol,CC(C)CO,0.0018629999999999,0.0200914332812604,-1.6969890804772776,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70099,57647
CC[C@H](C)[C@H](N)C(=O)O,303.15,isobutanol,CC(C)CO,0.002165,0.0232489531706414,-1.6335965972879682,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70100,57648
CC[C@H](C)[C@H](N)C(=O)O,308.15,isobutanol,CC(C)CO,0.002462,0.0263146497330881,-1.5798024063801035,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70101,57649
CC[C@H](C)[C@H](N)C(=O)O,313.15,isobutanol,CC(C)CO,0.002976,0.0316641711890029,-1.499431875164007,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70102,57650
CC[C@H](C)[C@H](N)C(=O)O,318.15,isobutanol,CC(C)CO,0.003464,0.0366831288015667,-1.4355336292914105,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70103,57651
CC[C@H](C)[C@H](N)C(=O)O,323.15,isobutanol,CC(C)CO,0.003945,0.0415784638543896,-1.3811315600234484,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,70104,57652
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,278.15,isobutanol,CC(C)CO,0.003471,0.0382367574408381,-1.4175189439393432,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,70115,57663
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,isobutanol,CC(C)CO,0.004869,0.0534531750122065,-1.2720264934612124,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,70116,57664
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,isobutanol,CC(C)CO,0.006757,0.073954039569,-1.1310380986838415,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,70117,57665
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,isobutanol,CC(C)CO,0.0092059999999999,0.1005368393109167,-0.997674772294782,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,70118,57666
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,isobutanol,CC(C)CO,0.01265,0.1379137648985792,-0.860392385592389,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,70119,57667
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,isobutanol,CC(C)CO,0.01692,0.1844232763130441,-0.7341842669246552,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,70120,57668
Nc1ncccn1,272.65,isobutanol,CC(C)CO,0.008331,0.0927145132788992,-1.0328522772515725,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70140,57688
Nc1ncccn1,278.25,isobutanol,CC(C)CO,0.01158,0.1286001486502375,-0.8907585294060378,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70141,57689
Nc1ncccn1,283.55,isobutanol,CC(C)CO,0.0155,0.1719338281331353,-0.764638667081483,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70142,57690
Nc1ncccn1,288.15,isobutanol,CC(C)CO,0.01998,0.2216277005347023,-0.6543759594782276,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70143,57691
Nc1ncccn1,293.15,isobutanol,CC(C)CO,0.02593,0.2880381241904958,-0.5405500260262697,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70144,57692
Nc1ncccn1,297.85,isobutanol,CC(C)CO,0.0331,0.3686546921322042,-0.4333802341489023,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70145,57693
Nc1ncccn1,302.65,isobutanol,CC(C)CO,0.04228,0.4731647821606224,-0.3249875875489578,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70146,57694
Nc1ncccn1,307.25,isobutanol,CC(C)CO,0.05281,0.5948592881516966,-0.2255857529376825,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70147,57695
Nc1ncccn1,312.55,isobutanol,CC(C)CO,0.06692,0.7611648834730383,-0.1185212562043549,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70148,57696
Nc1ncccn1,317.35,isobutanol,CC(C)CO,0.08277,0.9531226016436124,-0.0208512317933223,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70149,57697
Nc1ncccn1,323.35,isobutanol,CC(C)CO,0.1073,1.2618987905006234,0.1010245240921696,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,70150,57698
CCOC(=O)c1ccc(N)cc1,283.15,isobutanol,CC(C)CO,0.0281,0.3158629776946463,-0.5005012747759879,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70208,57756
CCOC(=O)c1ccc(N)cc1,287.15,isobutanol,CC(C)CO,0.0328,0.3690474996769506,-0.4329177327027897,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70209,57757
CCOC(=O)c1ccc(N)cc1,291.15,isobutanol,CC(C)CO,0.0392,0.4422643280000448,-0.3543180883887106,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70210,57758
CCOC(=O)c1ccc(N)cc1,295.15,isobutanol,CC(C)CO,0.048,0.5444156578189289,-0.2640693926410571,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70211,57759
CCOC(=O)c1ccc(N)cc1,299.15,isobutanol,CC(C)CO,0.0583,0.665844906061856,-0.1766269184055322,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70212,57760
CCOC(=O)c1ccc(N)cc1,303.15,isobutanol,CC(C)CO,0.071,0.8189301676683886,-0.086753130094656,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70213,57761
CCOC(=O)c1ccc(N)cc1,307.15,isobutanol,CC(C)CO,0.0879,1.0283116604172833,0.0121247604628533,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70214,57762
CCOC(=O)c1ccc(N)cc1,311.15,isobutanol,CC(C)CO,0.1111,1.3283418363249346,0.1233098510304207,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70215,57763
CCOC(=O)c1ccc(N)cc1,315.15,isobutanol,CC(C)CO,0.1404,1.728951617712734,0.2377828403217093,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70216,57764
CCOC(=O)c1ccc(N)cc1,318.15,isobutanol,CC(C)CO,0.1681,2.132446129861339,0.3288780687729873,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70217,57765
CCOC(=O)c1ccc(N)cc1,321.15,isobutanol,CC(C)CO,0.2045,2.704875871967385,0.4321473399207657,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70218,57766
CCOC(=O)c1ccc(N)cc1,324.15,isobutanol,CC(C)CO,0.2496,3.4892417602614083,0.5427310615977159,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70219,57767
CCOC(=O)c1ccc(N)cc1,327.15,isobutanol,CC(C)CO,0.3035,4.5571988781681005,0.6586979817986657,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,70220,57768
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,288.15,isobutanol,CC(C)CO,0.000441,0.0047961598699363,-2.319106349035653,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70294,57823
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,293.15,isobutanol,CC(C)CO,0.000628,0.0067993921801012,-2.167529908562348,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70295,57824
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,298.15,isobutanol,CC(C)CO,0.00084,0.009049664235665,-2.043367533866953,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70296,57825
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,303.15,isobutanol,CC(C)CO,0.001293,0.0138728172796829,-1.857835333823955,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70297,57826
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,308.15,isobutanol,CC(C)CO,0.001701,0.0181669772005668,-1.7407173288463238,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70298,57827
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,313.15,isobutanol,CC(C)CO,0.002309,0.0245509718847041,-1.609931311043679,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70299,57828
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,318.15,isobutanol,CC(C)CO,0.003238,0.03428205530655,-1.4649331487810575,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70300,57829
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,323.15,isobutanol,CC(C)CO,0.004407,0.0464692826613708,-1.3328340316014595,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70301,57830
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,328.15,isobutanol,CC(C)CO,0.005707,0.0599671450604029,-1.222086626733792,Azoxystrobin,131860-33-8,3034285.0,No,10.1021/acs.jced.7b00669,70302,57831
c1cc2c3c(cccc3c1)CC2,283.0,isobutanol,CC(C)CO,0.00926,0.1021241598776552,-0.9908715031596426,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70756,58237
c1cc2c3c(cccc3c1)CC2,288.1,isobutanol,CC(C)CO,0.01282,0.1411933420250785,-0.8501857819665298,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70757,58238
c1cc2c3c(cccc3c1)CC2,293.2,isobutanol,CC(C)CO,0.01618,0.1779180463785385,-0.749779998823748,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70758,58239
c1cc2c3c(cccc3c1)CC2,298.0,isobutanol,CC(C)CO,0.02046,0.2249016500380609,-0.6480073582602501,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70759,58240
c1cc2c3c(cccc3c1)CC2,303.3,isobutanol,CC(C)CO,0.02529,0.2779137594912033,-0.5560899508002696,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70760,58241
c1cc2c3c(cccc3c1)CC2,308.0,isobutanol,CC(C)CO,0.02975,0.3268998238845161,-0.4855853133933338,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70761,58242
c1cc2c3c(cccc3c1)CC2,313.1,isobutanol,CC(C)CO,0.03533,0.3884792779948586,-0.4106321420947375,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70762,58243
c1cc2c3c(cccc3c1)CC2,318.0,isobutanol,CC(C)CO,0.04345,0.4794603475571109,-0.3192473041329879,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70763,58244
c1cc2c3c(cccc3c1)CC2,323.0,isobutanol,CC(C)CO,0.0565,0.6289127033341402,-0.201409632919409,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,70764,58245
Brc1cc(Br)cc(Br)c1,288.15,"1,4-dioxane",C1COCCO1,0.06558,0.8285258852757919,-0.081693918558072,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70801,58282
Brc1cc(Br)cc(Br)c1,293.15,"1,4-dioxane",C1COCCO1,0.07418,0.9406238937103532,-0.0265839935096071,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70802,58283
Brc1cc(Br)cc(Br)c1,298.15,"1,4-dioxane",C1COCCO1,0.08513,1.08561810644326,0.0356770780772688,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70803,58284
Brc1cc(Br)cc(Br)c1,303.15,"1,4-dioxane",C1COCCO1,0.09723,1.24992871807962,0.0968852464261415,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70804,58285
Brc1cc(Br)cc(Br)c1,308.15,"1,4-dioxane",C1COCCO1,0.1105999999999999,1.4353433011400347,0.1569557867560194,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70805,58286
Brc1cc(Br)cc(Br)c1,313.15,"1,4-dioxane",C1COCCO1,0.1232,1.6126134948154414,0.2075302897801879,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70806,58287
Brc1cc(Br)cc(Br)c1,318.15,"1,4-dioxane",C1COCCO1,0.1405,1.8653266349855984,0.2707548915608054,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70807,58288
Brc1cc(Br)cc(Br)c1,323.15,"1,4-dioxane",C1COCCO1,0.1569,2.111123481658828,0.3245136363558113,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70808,58289
Brc1cc(Br)cc(Br)c1,328.15,"1,4-dioxane",C1COCCO1,0.1778,2.4392020888285164,0.3872477832687337,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,70809,58290
Nc1ccc(N2CCOCC2=O)cc1,278.15,"1,4-dioxane",C1COCCO1,0.00411,0.0492623808556029,-1.3074846024956226,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70944,58400
Nc1ccc(N2CCOCC2=O)cc1,283.15,"1,4-dioxane",C1COCCO1,0.00529,0.0631921383173579,-1.1993369485809908,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70945,58401
Nc1ccc(N2CCOCC2=O)cc1,288.15,"1,4-dioxane",C1COCCO1,0.006651,0.0790427212204438,-1.1021381166152746,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70946,58402
Nc1ccc(N2CCOCC2=O)cc1,293.15,"1,4-dioxane",C1COCCO1,0.0083,0.0982547409633936,-1.0076464849773152,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70947,58403
Nc1ccc(N2CCOCC2=O)cc1,298.15,"1,4-dioxane",C1COCCO1,0.010235,0.1206450717576037,-0.9184904139308472,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70948,58404
Nc1ccc(N2CCOCC2=O)cc1,303.15,"1,4-dioxane",C1COCCO1,0.01249,0.1467854523128715,-0.8333169845651581,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70949,58405
Nc1ccc(N2CCOCC2=O)cc1,308.15,"1,4-dioxane",C1COCCO1,0.01491,0.1747026601586815,-0.7577004820609119,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70950,58406
Nc1ccc(N2CCOCC2=O)cc1,313.15,"1,4-dioxane",C1COCCO1,0.01784,0.2084647985203312,-0.6809672697024836,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70951,58407
Nc1ccc(N2CCOCC2=O)cc1,318.15,"1,4-dioxane",C1COCCO1,0.02091,0.2437001891495894,-0.6131441337344753,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70952,58408
Nc1ccc(N2CCOCC2=O)cc1,323.15,"1,4-dioxane",C1COCCO1,0.02442,0.2839569830269831,-0.5467474467452844,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70953,58409
Nc1ccc(N2CCOCC2=O)cc1,328.15,"1,4-dioxane",C1COCCO1,0.02819,0.3271954165199724,-0.4851927887232887,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70954,58410
Nc1ccc(N2CCOCC2=O)cc1,333.15,"1,4-dioxane",C1COCCO1,0.03204,0.3712134456710222,-0.4303763016477459,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,70955,58411
COc1cc(Cl)nc(N)n1,283.15,"1,4-dioxane",C1COCCO1,0.02292,0.2787329767801075,-0.5548116470512992,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71075,58531
COc1cc(Cl)nc(N)n1,288.15,"1,4-dioxane",C1COCCO1,0.02643,0.3204843115861441,-0.4941932252975194,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71076,58532
COc1cc(Cl)nc(N)n1,293.15,"1,4-dioxane",C1COCCO1,0.03157,0.3827031908414874,-0.4171379167692984,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71077,58533
COc1cc(Cl)nc(N)n1,298.15,"1,4-dioxane",C1COCCO1,0.0367,0.4444862546058465,-0.3521416647075658,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71078,58534
COc1cc(Cl)nc(N)n1,303.15,"1,4-dioxane",C1COCCO1,0.04218,0.5110751366898154,-0.2915152465365784,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71079,58535
COc1cc(Cl)nc(N)n1,308.15,"1,4-dioxane",C1COCCO1,0.04927,0.5981679628279221,-0.2231768509831354,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71080,58536
COc1cc(Cl)nc(N)n1,313.15,"1,4-dioxane",C1COCCO1,0.05693,0.692815151929117,-0.1593826228278226,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71081,58537
COc1cc(Cl)nc(N)n1,318.15,"1,4-dioxane",C1COCCO1,0.06484,0.7911913531093822,-0.1017184677675524,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71082,58538
COc1cc(Cl)nc(N)n1,323.15,"1,4-dioxane",C1COCCO1,0.0746,0.9144903233827136,-0.038820885620834,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,71083,58539
c1ccc(-c2nnn[nH]2)cc1,283.15,"1,4-dioxane",C1COCCO1,0.00929,0.1114225339039703,-0.9530269693014648,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71160,58603
c1ccc(-c2nnn[nH]2)cc1,285.65,"1,4-dioxane",C1COCCO1,0.009819,0.1173914599247201,-0.930363496295175,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71161,58604
c1ccc(-c2nnn[nH]2)cc1,288.15,"1,4-dioxane",C1COCCO1,0.01037,0.123703702570253,-0.9076173013267004,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71162,58605
c1ccc(-c2nnn[nH]2)cc1,290.65,"1,4-dioxane",C1COCCO1,0.01088,0.1294930036045511,-0.8877536955056547,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71163,58606
c1ccc(-c2nnn[nH]2)cc1,293.15,"1,4-dioxane",C1COCCO1,0.01139,0.1352553525774959,-0.8688455391687258,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71164,58607
c1ccc(-c2nnn[nH]2)cc1,295.65,"1,4-dioxane",C1COCCO1,0.01196,0.1417072511544244,-0.8486079263525254,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71165,58608
c1ccc(-c2nnn[nH]2)cc1,298.15,"1,4-dioxane",C1COCCO1,0.01247,0.1473228076456959,-0.8317300130494503,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71166,58609
c1ccc(-c2nnn[nH]2)cc1,300.65,"1,4-dioxane",C1COCCO1,0.01314,0.1549996025021291,-0.8096694155803745,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71167,58610
c1ccc(-c2nnn[nH]2)cc1,303.15,"1,4-dioxane",C1COCCO1,0.01376,0.1619190326064823,-0.7907020995470736,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71168,58611
c1ccc(-c2nnn[nH]2)cc1,305.65,"1,4-dioxane",C1COCCO1,0.01447,0.1699538288262762,-0.7696690469126775,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71169,58612
c1ccc(-c2nnn[nH]2)cc1,308.15,"1,4-dioxane",C1COCCO1,0.01506,0.1764871059460286,-0.7532870184407137,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71170,58613
c1ccc(-c2nnn[nH]2)cc1,310.65,"1,4-dioxane",C1COCCO1,0.01576,0.1842956064925562,-0.7344850180027527,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71171,58614
c1ccc(-c2nnn[nH]2)cc1,313.15,"1,4-dioxane",C1COCCO1,0.01649,0.1924252230735428,-0.7157380013019239,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71172,58615
c1ccc(-c2nnn[nH]2)cc1,315.65,"1,4-dioxane",C1COCCO1,0.01724,0.2007534057673013,-0.697337078211677,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71173,58616
c1ccc(-c2nnn[nH]2)cc1,318.15,"1,4-dioxane",C1COCCO1,0.01801,0.2092816236235954,-0.679268904051388,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,71174,58617
S=c1[nH]c2ccccc2s1,285.65,"1,4-dioxane",C1COCCO1,0.04383,0.5426504774717991,-0.2654798105231283,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71175,58618
S=c1[nH]c2ccccc2s1,288.15,"1,4-dioxane",C1COCCO1,0.04658,0.5767558665910619,-0.2390079792686498,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71176,58619
S=c1[nH]c2ccccc2s1,290.65,"1,4-dioxane",C1COCCO1,0.05018,0.6219503826864061,-0.2062442606227115,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71177,58620
S=c1[nH]c2ccccc2s1,293.15,"1,4-dioxane",C1COCCO1,0.05364,0.6654081708561252,-0.1769118705307064,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71178,58621
S=c1[nH]c2ccccc2s1,295.65,"1,4-dioxane",C1COCCO1,0.0574,0.7128856586738886,-0.1469801220263029,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71179,58622
S=c1[nH]c2ccccc2s1,298.15,"1,4-dioxane",C1COCCO1,0.06133,0.7622788287921939,-0.1178861419725982,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71180,58623
S=c1[nH]c2ccccc2s1,300.65,"1,4-dioxane",C1COCCO1,0.06516,0.8113991610686718,-0.0907654456623,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71181,58624
S=c1[nH]c2ccccc2s1,303.15,"1,4-dioxane",C1COCCO1,0.0698,0.870845609666935,-0.0600588332965961,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71182,58625
S=c1[nH]c2ccccc2s1,305.65,"1,4-dioxane",C1COCCO1,0.0742,0.9277244441273282,-0.0325810002530658,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71183,58626
S=c1[nH]c2ccccc2s1,308.15,"1,4-dioxane",C1COCCO1,0.07896,0.9895242297193296,-0.0045735670921785,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71184,58627
S=c1[nH]c2ccccc2s1,310.65,"1,4-dioxane",C1COCCO1,0.08349,1.048472473454057,0.0205570330045713,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71185,58628
S=c1[nH]c2ccccc2s1,313.15,"1,4-dioxane",C1COCCO1,0.08929,1.1252339854966131,0.0512428407085449,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71186,58629
S=c1[nH]c2ccccc2s1,315.65,"1,4-dioxane",C1COCCO1,0.09431,1.1916570981006516,0.0761513042072798,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71187,58630
S=c1[nH]c2ccccc2s1,318.15,"1,4-dioxane",C1COCCO1,0.1008,1.279171227498609,0.1069286822272984,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,71188,58631
Oc1ccc(Cl)c2cccnc12,288.15,"1,4-dioxane",C1COCCO1,0.05562,0.6952820188295589,-0.1578390020599163,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,71284,58705
Oc1ccc(Cl)c2cccnc12,293.15,"1,4-dioxane",C1COCCO1,0.06405,0.8033822299729106,-0.0950777786661578,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,71285,58706
Oc1ccc(Cl)c2cccnc12,298.15,"1,4-dioxane",C1COCCO1,0.07511,0.9474613647002574,-0.0234384905309578,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,71286,58707
Oc1ccc(Cl)c2cccnc12,303.15,"1,4-dioxane",C1COCCO1,0.08753,1.1132697615775815,0.0466004130041809,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,71287,58708
Oc1ccc(Cl)c2cccnc12,308.15,"1,4-dioxane",C1COCCO1,0.102,1.3110571399117046,0.117621619994869,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,71288,58709
Oc1ccc(Cl)c2cccnc12,313.15,"1,4-dioxane",C1COCCO1,0.1195,1.557609789619003,0.1924586680729359,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,71289,58710
Oc1ccc(Cl)c2cccnc12,318.15,"1,4-dioxane",C1COCCO1,0.1402999999999999,1.8622380352050971,0.2700351926328821,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,71290,58711
Oc1ccc(Cl)c2cccnc12,323.15,"1,4-dioxane",C1COCCO1,0.1607999999999999,2.1736536826459383,0.3371903512973063,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,71291,58712
COc1cccc(C(=O)O)c1OC,288.15,"1,4-dioxane",C1COCCO1,0.05855,0.7341865668315556,-0.1341935659016322,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,71577,58933
COc1cccc(C(=O)O)c1OC,293.15,"1,4-dioxane",C1COCCO1,0.06896,0.8695301571373858,-0.0607153511526581,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,71578,58934
COc1cccc(C(=O)O)c1OC,298.15,"1,4-dioxane",C1COCCO1,0.08052,1.0216809845268866,0.0093153103900228,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,71579,58935
COc1cccc(C(=O)O)c1OC,303.15,"1,4-dioxane",C1COCCO1,0.0933799999999999,1.1953378004090072,0.0774906535037328,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,71580,58936
COc1cccc(C(=O)O)c1OC,308.15,"1,4-dioxane",C1COCCO1,0.1103,1.430967290956969,0.1556297067721813,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,71581,58937
COc1cccc(C(=O)O)c1OC,313.15,"1,4-dioxane",C1COCCO1,0.127,1.6695890984242343,0.2226096003424623,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,71582,58938
COc1cccc(C(=O)O)c1OC,318.15,"1,4-dioxane",C1COCCO1,0.1476,1.9759109354443216,0.2957673647876362,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,71583,58939
Nc1ccccc1C(=O)O,295.65,"1,4-dioxane",C1COCCO1,0.251,3.923081448629947,0.5936273247809121,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,71690,59046
Nc1ccccc1C(=O)O,304.55,"1,4-dioxane",C1COCCO1,0.275,4.396114772489032,0.6430690223337971,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,71691,59047
Nc1ccccc1C(=O)O,308.35,"1,4-dioxane",C1COCCO1,0.287,4.6450590696795,0.6669912411440286,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,71692,59048
Nc1ccccc1C(=O)O,320.85,"1,4-dioxane",C1COCCO1,0.334,5.704847807517724,0.7562440629107834,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,71693,59049
Nc1ccccc1C(=O)O,324.85,"1,4-dioxane",C1COCCO1,0.338,5.781211719601742,0.7620188744038395,2-aminobenzoic acid,118-92-3,227.0,No,10.1016/j.molliq.2022.120365,71694,59050
O=C(O)c1ccc([N+](=O)[O-])cc1,296.95,"1,4-dioxane",C1COCCO1,0.036,0.4365425691515709,-0.3599733999625422,4-Nitrobenzoic acid,62-23-7,6108.0,No,10.1016/j.molliq.2022.120365,71701,59057
O=C(O)c1ccc([N+](=O)[O-])cc1,303.25,"1,4-dioxane",C1COCCO1,0.048,0.5852189415028731,-0.2326816257164999,4-Nitrobenzoic acid,62-23-7,6108.0,No,10.1016/j.molliq.2022.120365,71702,59058
O=C(O)c1ccc([N+](=O)[O-])cc1,306.25,"1,4-dioxane",C1COCCO1,0.053,0.6473843623193025,-0.188837795264708,4-Nitrobenzoic acid,62-23-7,6108.0,No,10.1016/j.molliq.2022.120365,71703,59059
O=C(O)c1ccc([N+](=O)[O-])cc1,310.85,"1,4-dioxane",C1COCCO1,0.062,0.7605879453302995,-0.1188505620667177,4-Nitrobenzoic acid,62-23-7,6108.0,No,10.1016/j.molliq.2022.120365,71704,59060
O=C(O)c1ccc([N+](=O)[O-])cc1,314.65,"1,4-dioxane",C1COCCO1,0.07,0.8623562063510244,-0.0643133066831026,4-Nitrobenzoic acid,62-23-7,6108.0,No,10.1016/j.molliq.2022.120365,71705,59061
O=C(O)c1ccc([N+](=O)[O-])cc1,319.35,"1,4-dioxane",C1COCCO1,0.08,0.9908911788054252,-0.0039740377844828,4-Nitrobenzoic acid,62-23-7,6108.0,No,10.1016/j.molliq.2022.120365,71706,59062
O=C(O)c1ccccc1O,316.85,"1,4-dioxane",C1COCCO1,0.323,5.45240447419136,0.7365880655033764,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,71716,59072
O=C(O)c1ccccc1O,321.55,"1,4-dioxane",C1COCCO1,0.337,5.777458424495554,0.7617368289106224,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,71717,59073
O=C(O)c1ccccc1O,325.55,"1,4-dioxane",C1COCCO1,0.35,6.092027434710635,0.7847618504612166,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,71718,59074
O=C(O)c1ccccc1O,330.85,"1,4-dioxane",C1COCCO1,0.365,6.463149922673009,0.8104442301659691,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.molliq.2022.120365,71719,59075
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,"1,4-dioxane",C1COCCO1,0.2062,3.0665804372753858,0.486654360840462,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71853,59188
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,"1,4-dioxane",C1COCCO1,0.2171,3.255436783193871,0.5126092662697277,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71854,59189
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,"1,4-dioxane",C1COCCO1,0.2361,3.605896926445277,0.5570133083775569,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71855,59190
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,"1,4-dioxane",C1COCCO1,0.258,4.035319071373412,0.6058778799399436,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71856,59191
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,"1,4-dioxane",C1COCCO1,0.2853,4.607610660870936,0.6634757744561651,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71857,59192
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,"1,4-dioxane",C1COCCO1,0.3195,5.388437576519488,0.7314628560471407,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71858,59193
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,"1,4-dioxane",C1COCCO1,0.354,6.253097384844299,0.7960951923734816,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71859,59194
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,"1,4-dioxane",C1COCCO1,0.394,7.375532477543491,0.8677933797296634,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71860,59195
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,"1,4-dioxane",C1COCCO1,0.443,8.971024239443784,0.9528420301282106,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,71861,59196
O=Cc1cc(C=O)cc(C=O)c1,288.15,"1,4-dioxane",C1COCCO1,0.013525,0.1618556949214948,-0.7908720152637666,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,71862,59197
O=Cc1cc(C=O)cc(C=O)c1,293.15,"1,4-dioxane",C1COCCO1,0.0164,0.1957406669940909,-0.7083189361389605,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,71863,59198
O=Cc1cc(C=O)cc(C=O)c1,298.15,"1,4-dioxane",C1COCCO1,0.020623,0.2456720627896506,-0.6096442275904691,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,71864,59199
O=Cc1cc(C=O)cc(C=O)c1,303.15,"1,4-dioxane",C1COCCO1,0.024927,0.2966845713533688,-0.5277050379444287,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,71865,59200
O=Cc1cc(C=O)cc(C=O)c1,308.15,"1,4-dioxane",C1COCCO1,0.028842,0.3427940423007982,-0.464966734643741,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,71866,59201
O=Cc1cc(C=O)cc(C=O)c1,313.15,"1,4-dioxane",C1COCCO1,0.033623,0.3993098272814693,-0.3986900013969585,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,71867,59202
O=Cc1cc(C=O)cc(C=O)c1,318.15,"1,4-dioxane",C1COCCO1,0.037202,0.440915693882493,-0.3556444426904266,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,71868,59203
O=Cc1cc(C=O)cc(C=O)c1,323.15,"1,4-dioxane",C1COCCO1,0.041037,0.4854489156972683,-0.3138564646191195,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,71869,59204
O=C(O)[C@@H]1CSCN1,288.15,"1,4-dioxane",C1COCCO1,0.00035,0.0041332994331149,-2.383703131510204,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,71909,59234
O=C(O)[C@@H]1CSCN1,293.15,"1,4-dioxane",C1COCCO1,0.000384,0.004509763438262,-2.345846238643534,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,71910,59235
O=C(O)[C@@H]1CSCN1,303.15,"1,4-dioxane",C1COCCO1,0.000477,0.0055384426906808,-2.256612333813266,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,71911,59236
O=C(O)[C@@H]1CSCN1,313.15,"1,4-dioxane",C1COCCO1,0.000589,0.006763808336988,-2.1698087073084507,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,71912,59237
O=C(O)[C@@H]1CSCN1,323.15,"1,4-dioxane",C1COCCO1,0.000708,0.0080373083290814,-2.09488937084717,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,71913,59238
O=C(O)COc1ccc(Cl)cc1,288.15,"1,4-dioxane",C1COCCO1,0.113,1.5039438362036166,0.1772316181158022,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,71966,59286
O=C(O)COc1ccc(Cl)cc1,293.15,"1,4-dioxane",C1COCCO1,0.124,1.6617791852425168,0.2205733148741754,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,71967,59287
O=C(O)COc1ccc(Cl)cc1,298.15,"1,4-dioxane",C1COCCO1,0.135,1.8208387715847791,0.2602714923567016,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,71968,59288
O=C(O)COc1ccc(Cl)cc1,303.15,"1,4-dioxane",C1COCCO1,0.1464,1.9904384364824583,0.2989487495616999,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,71969,59289
O=C(O)COc1ccc(Cl)cc1,308.15,"1,4-dioxane",C1COCCO1,0.1599,2.196925166837627,0.3418152639378121,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,71970,59290
O=C(O)COc1ccc(Cl)cc1,313.15,"1,4-dioxane",C1COCCO1,0.1763,2.456424212044597,0.3903033694077131,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,71971,59291
O=C(O)COc1ccc(Cl)cc1,318.15,"1,4-dioxane",C1COCCO1,0.1938,2.743060758206193,0.4382354272404919,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,71972,59292
O=C(O)COc1ccc(Cl)cc1,323.15,"1,4-dioxane",C1COCCO1,0.2116,3.044660197812477,0.483538829826118,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,71973,59293
Nc1cccc(C(=O)O)c1,288.15,"1,4-dioxane",C1COCCO1,0.03192,0.3892498278883778,-0.4097715707884722,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,71992,59312
Nc1cccc(C(=O)O)c1,293.15,"1,4-dioxane",C1COCCO1,0.03496,0.4252867428935309,-0.3713181549721306,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,71993,59313
Nc1cccc(C(=O)O)c1,298.15,"1,4-dioxane",C1COCCO1,0.03937,0.4781488337187535,-0.3204368991999589,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,71994,59314
Nc1cccc(C(=O)O)c1,303.15,"1,4-dioxane",C1COCCO1,0.04196,0.5082927517318249,-0.2938860833040171,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,71995,59315
Nc1cccc(C(=O)O)c1,308.15,"1,4-dioxane",C1COCCO1,0.04687,0.5675976636378441,-0.2459594008665726,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,71996,59316
Nc1cccc(C(=O)O)c1,313.15,"1,4-dioxane",C1COCCO1,0.05491,0.6668043108953289,-0.1760016011175753,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,71997,59317
Nc1cccc(C(=O)O)c1,318.15,"1,4-dioxane",C1COCCO1,0.06271,0.7634617185641419,-0.1172127344204751,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,71998,59318
Nc1cccc(C(=O)O)c1,323.15,"1,4-dioxane",C1COCCO1,0.07086,0.8651467346841651,-0.0629102270332812,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,71999,59319
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,"1,4-dioxane",C1COCCO1,0.02421,0.2928972005480309,-0.5332847791970379,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,72000,59320
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,"1,4-dioxane",C1COCCO1,0.02894,0.3498712025030557,-0.4560918023261907,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,72001,59321
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,"1,4-dioxane",C1COCCO1,0.0362,0.438203134618633,-0.3583245201055141,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,72002,59322
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,"1,4-dioxane",C1COCCO1,0.04357,0.5286843432675093,-0.2768035508266045,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,72003,59323
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,"1,4-dioxane",C1COCCO1,0.05197,0.6327445615910614,-0.1987715788937578,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,72004,59324
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,"1,4-dioxane",C1COCCO1,0.06097,0.7451725542541178,-0.1277431491535355,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,72005,59325
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,"1,4-dioxane",C1COCCO1,0.06997,0.8584981515854778,-0.0662606355724781,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,72006,59326
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,"1,4-dioxane",C1COCCO1,0.07897,0.9726534771997298,-0.01204185628308,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,72007,59327
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,283.15,"1,4-dioxane",C1COCCO1,7.3e-05,0.0008674779174027,-3.0617415718364582,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72063,59373
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.35,"1,4-dioxane",C1COCCO1,8.400000000000001e-05,0.0009915071598833,-3.0037041453148405,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72064,59374
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.25,"1,4-dioxane",C1COCCO1,0.0001,0.0011739440994182,-2.930352582724004,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72065,59375
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.35,"1,4-dioxane",C1COCCO1,0.000121,0.0014123909934991,-2.8500450604987027,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72066,59376
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.15,"1,4-dioxane",C1COCCO1,0.000146,0.0016946434863211,-2.7709216533363032,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72067,59377
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.25,"1,4-dioxane",C1COCCO1,0.000176,0.0020315964382748,-2.6921625572329497,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72068,59378
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.45,"1,4-dioxane",C1COCCO1,0.000202,0.0023179716356061,-2.634891882684381,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72069,59379
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,318.65,"1,4-dioxane",C1COCCO1,0.000248,0.0028290047681059,-2.548366320566918,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72070,59380
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.55,"1,4-dioxane",C1COCCO1,0.0002859999999999,0.0032441821869981,-2.4888947646377497,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72071,59381
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.25,"1,4-dioxane",C1COCCO1,0.000332,0.0037456326973422,-2.426474812475589,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72072,59382
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.2,"1,4-dioxane",C1COCCO1,0.000417,0.0046778656336342,-2.329952256962371,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72073,59383
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.3,"1,4-dioxane",C1COCCO1,0.000479,0.0053415878123706,-2.272329627681088,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,72074,59384
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,"1,4-dioxane",C1COCCO1,0.0609,0.7655653108577672,-0.1160177534500823,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72141,59443
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,"1,4-dioxane",C1COCCO1,0.0621,0.7773038167415781,-0.1094091998028922,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72142,59444
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,"1,4-dioxane",C1COCCO1,0.0676,0.8458595605895448,-0.0727017375803934,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72143,59445
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,"1,4-dioxane",C1COCCO1,0.0731,0.915264407636642,-0.0384534259451015,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72144,59446
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,"1,4-dioxane",C1COCCO1,0.0866,1.094346037301759,0.0391546696466206,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72145,59447
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,"1,4-dioxane",C1COCCO1,0.1027,1.313569025153601,0.1184528989383727,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72146,59448
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,"1,4-dioxane",C1COCCO1,0.1164,1.5032171483726566,0.1770217214572502,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72147,59449
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,"1,4-dioxane",C1COCCO1,0.127,1.6502861668925697,0.2175592593207625,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72148,59450
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,"1,4-dioxane",C1COCCO1,0.1436,1.891347285019971,0.2767712803627505,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,72149,59451
c1ccc2[nH]cnc2c1,283.15,"1,4-dioxane",C1COCCO1,0.01381,0.1663937262474071,-0.7788630524893864,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72240,59533
c1ccc2[nH]cnc2c1,288.15,"1,4-dioxane",C1COCCO1,0.01714,0.2058713684561714,-0.6864040486520904,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72241,59534
c1ccc2[nH]cnc2c1,293.15,"1,4-dioxane",C1COCCO1,0.01923,0.2301801384940396,-0.6379321529676257,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72242,59535
c1ccc2[nH]cnc2c1,298.15,"1,4-dioxane",C1COCCO1,0.02147,0.2559833574127276,-0.5917882691364578,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72243,59536
c1ccc2[nH]cnc2c1,303.15,"1,4-dioxane",C1COCCO1,0.02416,0.2873296164924862,-0.5416196068087912,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72244,59537
c1ccc2[nH]cnc2c1,308.15,"1,4-dioxane",C1COCCO1,0.02558,0.3030066331240321,-0.5185478642447786,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72245,59538
c1ccc2[nH]cnc2c1,313.15,"1,4-dioxane",C1COCCO1,0.02922,0.3454454798102094,-0.4616204857310698,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72246,59539
c1ccc2[nH]cnc2c1,318.15,"1,4-dioxane",C1COCCO1,0.03209,0.378319902103286,-0.4221408113737049,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72247,59540
c1ccc2[nH]cnc2c1,323.15,"1,4-dioxane",C1COCCO1,0.03838,0.4527633505721157,-0.3441287348420306,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,72248,59541
CC[C@H](C)[C@H](N)C(=O)O,288.15,"1,4-dioxane",C1COCCO1,0.001182,0.0139703700744749,-1.854792089292146,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72249,59542
CC[C@H](C)[C@H](N)C(=O)O,293.15,"1,4-dioxane",C1COCCO1,0.001324,0.0155639242303965,-1.8078808921320315,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72250,59543
CC[C@H](C)[C@H](N)C(=O)O,298.15,"1,4-dioxane",C1COCCO1,0.001465,0.0171170202296106,-1.7665718360648637,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72251,59544
CC[C@H](C)[C@H](N)C(=O)O,303.15,"1,4-dioxane",C1COCCO1,0.001717,0.0199608347353985,-1.6998213010547971,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72252,59545
CC[C@H](C)[C@H](N)C(=O)O,308.15,"1,4-dioxane",C1COCCO1,0.001953,0.0225865050289716,-1.6461509653638149,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72253,59546
CC[C@H](C)[C@H](N)C(=O)O,313.15,"1,4-dioxane",C1COCCO1,0.0022559999999999,0.0259501632081767,-1.58585990640174,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72254,59547
CC[C@H](C)[C@H](N)C(=O)O,318.15,"1,4-dioxane",C1COCCO1,0.002584,0.0295624638501331,-1.5292593729860973,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72255,59548
CC[C@H](C)[C@H](N)C(=O)O,323.15,"1,4-dioxane",C1COCCO1,0.003031,0.0344884807712511,-1.462325936023859,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72256,59549
CC[C@H](C)[C@H](N)C(=O)O,328.15,"1,4-dioxane",C1COCCO1,0.003392,0.0383906065370297,-1.4157750263664657,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,72257,59550
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,"1,4-dioxane",C1COCCO1,0.02278,0.2769907309707798,-0.5575347636272312,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72285,59578
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,"1,4-dioxane",C1COCCO1,0.02383,0.2889897358516961,-0.5391175819567084,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72286,59579
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,"1,4-dioxane",C1COCCO1,0.02493,0.3018306078050154,-0.5202367217280713,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72287,59580
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,"1,4-dioxane",C1COCCO1,0.02713,0.3273789249348653,-0.4849492817936354,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72288,59581
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,"1,4-dioxane",C1COCCO1,0.02823,0.3400813465395966,-0.4684171884644847,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72289,59582
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,"1,4-dioxane",C1COCCO1,0.02948,0.3543862155848196,-0.450523179030683,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72290,59583
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,"1,4-dioxane",C1COCCO1,0.03181,0.3812985516889465,-0.4187348443321336,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72291,59584
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,"1,4-dioxane",C1COCCO1,0.03308,0.3960109807853706,-0.4022927715785894,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72292,59585
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,"1,4-dioxane",C1COCCO1,0.03449,0.4123198118650299,-0.3847657969547877,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72293,59586
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,"1,4-dioxane",C1COCCO1,0.03706,0.4416988928196821,-0.3548736893603663,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72294,59587
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,"1,4-dioxane",C1COCCO1,0.03842,0.4572408997255148,-0.3398549293470554,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72295,59588
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,"1,4-dioxane",C1COCCO1,0.03991,0.4743448938150449,-0.3239057701120443,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72296,59589
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,"1,4-dioxane",C1COCCO1,0.04249,0.503399981011235,-0.2980868051696903,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,72297,59590
On1nnc2ccccc21,288.15,"1,4-dioxane",C1COCCO1,0.01452,0.1739384501275966,-0.7596044040097276,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72320,59613
On1nnc2ccccc21,290.65,"1,4-dioxane",C1COCCO1,0.01582,0.1892336369877695,-0.7230016636014881,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72321,59614
On1nnc2ccccc21,293.15,"1,4-dioxane",C1COCCO1,0.01713,0.2046053660514859,-0.68908298051638,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72322,59615
On1nnc2ccccc21,295.65,"1,4-dioxane",C1COCCO1,0.01869,0.2229659256357715,-0.6517615021494337,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72323,59616
On1nnc2ccccc21,298.15,"1,4-dioxane",C1COCCO1,0.02024,0.2410153119690512,-0.617955365340386,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72324,59617
On1nnc2ccccc21,300.65,"1,4-dioxane",C1COCCO1,0.02245,0.2673425774257568,-0.5729318692699624,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72325,59618
On1nnc2ccccc21,303.15,"1,4-dioxane",C1COCCO1,0.02466,0.2934263530866942,-0.5325008840640715,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72326,59619
On1nnc2ccccc21,305.65,"1,4-dioxane",C1COCCO1,0.02721,0.3237738094945062,-0.4897582848354148,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72327,59620
On1nnc2ccccc21,308.15,"1,4-dioxane",C1COCCO1,0.02976,0.3540393514362684,-0.4509484635058249,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72328,59621
On1nnc2ccccc21,310.65,"1,4-dioxane",C1COCCO1,0.03309,0.3938859549633008,-0.4046295048234689,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72329,59622
On1nnc2ccccc21,313.15,"1,4-dioxane",C1COCCO1,0.03642,0.4337827596342663,-0.3627277126825737,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,72330,59623
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,"1,4-dioxane",C1COCCO1,5.701e-05,0.0006730581621648,-3.17194740469756,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,72436,59721
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,"1,4-dioxane",C1COCCO1,6.904e-05,0.0008105624920042,-3.09121349668671,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,72437,59722
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,"1,4-dioxane",C1COCCO1,8.301e-05,0.0009685461016882,-3.0138797025315625,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,72438,59723
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,"1,4-dioxane",C1COCCO1,0.0001002,0.0011629828736982,-2.9344266807256334,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,72439,59724
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,"1,4-dioxane",C1COCCO1,0.0001211,0.0013979592893374,-2.8545054757101664,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,72440,59725
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,"1,4-dioxane",C1COCCO1,0.0001447,0.0016609306566593,-2.779648498830269,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,72441,59726
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,"1,4-dioxane",C1COCCO1,0.000174,0.0019858629368912,-2.7020507295596587,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,72442,59727
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,"1,4-dioxane",C1COCCO1,0.0002084,0.0023646017850474,-2.626241986899972,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,72443,59728
Cc1cccc(C(=O)O)c1N,288.15,"1,4-dioxane",C1COCCO1,0.1076,1.4234083336957175,0.1533295041826791,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,72467,59752
Cc1cccc(C(=O)O)c1N,293.15,"1,4-dioxane",C1COCCO1,0.1168,1.5525282745717697,0.1910395182712781,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,72468,59753
Cc1cccc(C(=O)O)c1N,298.15,"1,4-dioxane",C1COCCO1,0.1267,1.692649300365321,0.2285669860514779,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,72469,59754
Cc1cccc(C(=O)O)c1N,303.15,"1,4-dioxane",C1COCCO1,0.1369,1.840790696804546,0.265004410779742,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,72470,59755
Cc1cccc(C(=O)O)c1N,308.15,"1,4-dioxane",C1COCCO1,0.1477,2.0002569670687267,0.3010857917696069,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,72471,59756
Cc1cccc(C(=O)O)c1N,313.15,"1,4-dioxane",C1COCCO1,0.1587,2.164941476961465,0.3354461609313128,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,72472,59757
Cc1cccc(C(=O)O)c1N,318.15,"1,4-dioxane",C1COCCO1,0.1706,2.347142428704047,0.3705394441462829,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,72473,59758
O=C(O)c1cccnc1Cl,288.15,"1,4-dioxane",C1COCCO1,0.008798,0.1047848708468568,-0.9797014175625772,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,72628,59913
O=C(O)c1cccnc1Cl,293.15,"1,4-dioxane",C1COCCO1,0.01033,0.1225365508737056,-0.9117343482377728,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,72629,59914
O=C(O)c1cccnc1Cl,298.15,"1,4-dioxane",C1COCCO1,0.01198,0.1414636676143277,-0.8493550865051187,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,72630,59915
O=C(O)c1cccnc1Cl,303.15,"1,4-dioxane",C1COCCO1,0.01362,0.1602488527388871,-0.7952050710194672,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,72631,59916
O=C(O)c1cccnc1Cl,308.15,"1,4-dioxane",C1COCCO1,0.01548,0.1814864469059293,-0.7411558017779599,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,72632,59917
O=C(O)c1cccnc1Cl,313.15,"1,4-dioxane",C1COCCO1,0.01765,0.2062047111327119,-0.6857014166685664,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,72633,59918
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,288.15,"1,4-dioxane",C1COCCO1,0.002412,0.0285432145228344,-1.544497118435289,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,72641,59926
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,293.15,"1,4-dioxane",C1COCCO1,0.002736,0.0322078464527447,-1.492038312900174,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,72642,59927
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,298.15,"1,4-dioxane",C1COCCO1,0.003072,0.0359510226598094,-1.4442887512005662,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,72643,59928
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,303.15,"1,4-dioxane",C1COCCO1,0.003429,0.0399320236106611,-1.3986786807729803,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,72644,59929
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,308.15,"1,4-dioxane",C1COCCO1,0.003782,0.0438192484823206,-1.3583350750359244,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,72645,59930
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,"1,4-dioxane",C1COCCO1,0.004238,0.0488456087689661,-1.3111744733603148,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,72646,59931
O=C(O)c1cc2ccccc2[nH]1,286.35,"1,4-dioxane",C1COCCO1,0.002757,0.0327025764293946,-1.4854180306733142,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72820,60095
O=C(O)c1cc2ccccc2[nH]1,291.25,"1,4-dioxane",C1COCCO1,0.003434,0.0405386813728374,-1.3921303819827764,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72821,60096
O=C(O)c1cc2ccccc2[nH]1,297.05,"1,4-dioxane",C1COCCO1,0.004266,0.0500760215743563,-1.3003701821326323,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72822,60097
O=C(O)c1cc2ccccc2[nH]1,301.95,"1,4-dioxane",C1COCCO1,0.004757,0.0555593190462466,-1.2552430857614525,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72823,60098
O=C(O)c1cc2ccccc2[nH]1,306.95,"1,4-dioxane",C1COCCO1,0.005196,0.0603701695646951,-1.2191776043203215,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72824,60099
O=C(O)c1cc2ccccc2[nH]1,312.15,"1,4-dioxane",C1COCCO1,0.005921,0.0684367600688698,-1.1647105590011613,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72825,60100
O=C(O)c1cc2ccccc2[nH]1,317.25,"1,4-dioxane",C1COCCO1,0.006365,0.0731721667409065,-1.1356540846456145,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72826,60101
O=C(O)c1cc2ccccc2[nH]1,321.65,"1,4-dioxane",C1COCCO1,0.006886,0.0788021654420153,-1.1034618481627714,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72827,60102
O=C(O)c1cc2ccccc2[nH]1,326.55,"1,4-dioxane",C1COCCO1,0.007281,0.0828833077144404,-1.0815329253900536,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72828,60103
O=C(O)c1cc2ccccc2[nH]1,331.95,"1,4-dioxane",C1COCCO1,0.007905,0.0894777317650938,-1.0482850336767613,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72829,60104
O=C(O)c1cc2ccccc2[nH]1,336.65,"1,4-dioxane",C1COCCO1,0.008661,0.0975700962603354,-1.0106832665452348,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,72830,60105
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,298.15,"1,4-dioxane",C1COCCO1,0.0124,0.1464854316788799,-0.8342055647711498,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,72831,60106
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,303.15,"1,4-dioxane",C1COCCO1,0.0165,0.1947025588521641,-0.7106283407857088,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,72832,60107
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,308.15,"1,4-dioxane",C1COCCO1,0.0194,0.2283534755214873,-0.6413923740796775,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,72833,60108
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,313.15,"1,4-dioxane",C1COCCO1,0.0219,0.2569691447104454,-0.5901190209740401,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,72834,60109
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,318.15,"1,4-dioxane",C1COCCO1,0.0257,0.3009988727316381,-0.5214351308757443,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,72835,60110
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,323.15,"1,4-dioxane",C1COCCO1,0.0304,0.3556728859729093,-0.4489492411430819,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,72836,60111
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,287.9,"1,4-dioxane",C1COCCO1,0.000466,0.0055053634392203,-2.25921400558635,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,72868,60143
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,293.45,"1,4-dioxane",C1COCCO1,0.000634,0.0074451150473664,-2.128128586823779,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,72869,60144
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,298.0,"1,4-dioxane",C1COCCO1,0.000832,0.009722388167123,-2.012227043673501,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,72870,60145
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,303.65,"1,4-dioxane",C1COCCO1,0.001115,0.0129502071477762,-1.8877232846779688,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,72871,60146
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,308.2,"1,4-dioxane",C1COCCO1,0.001421,0.0164242182949781,-1.7845152913728255,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,72872,60147
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,312.9,"1,4-dioxane",C1COCCO1,0.00183,0.0210469479294455,-1.676810873391372,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,72873,60148
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,318.05,"1,4-dioxane",C1COCCO1,0.002269,0.0259534737528948,-1.5858045056094534,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,72874,60149
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,322.85,"1,4-dioxane",C1COCCO1,0.002778,0.0316160456182228,-1.500092450456327,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,72875,60150
O=C(O)c1ccccc1O,298.15,"1,4-dioxane",C1COCCO1,0.261,4.120499827262444,0.6149499002699651,Salicylic acid,69-72-7,338.0,Yes,10.1021/je800475d,72885,60160
O=C1OC(=O)c2cc(Cl)ccc21,283.15,"1,4-dioxane",C1COCCO1,0.0825,1.068443937142596,0.0287517390144713,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72895,60170
O=C1OC(=O)c2cc(Cl)ccc21,288.15,"1,4-dioxane",C1COCCO1,0.0992,1.3000501002559248,0.1139600891110165,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72896,60171
O=C1OC(=O)c2cc(Cl)ccc21,293.15,"1,4-dioxane",C1COCCO1,0.1237,1.6571912204899395,0.2193726238159296,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72897,60172
O=C1OC(=O)c2cc(Cl)ccc21,298.15,"1,4-dioxane",C1COCCO1,0.142,1.9308782380536853,0.2857548878608607,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72898,60173
O=C1OC(=O)c2cc(Cl)ccc21,303.15,"1,4-dioxane",C1COCCO1,0.1664,2.316635436472373,0.3648576952549963,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72899,60174
O=C1OC(=O)c2cc(Cl)ccc21,308.15,"1,4-dioxane",C1COCCO1,0.2052,2.980006990890221,0.474217282902257,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72900,60175
O=C1OC(=O)c2cc(Cl)ccc21,313.15,"1,4-dioxane",C1COCCO1,0.2502,3.8296756404088224,0.5831619923639444,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72901,60176
O=C1OC(=O)c2cc(Cl)ccc21,318.15,"1,4-dioxane",C1COCCO1,0.2978,4.839364302907104,0.6847883166296028,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72902,60177
O=C1OC(=O)c2cc(Cl)ccc21,323.15,"1,4-dioxane",C1COCCO1,0.359,6.35340003571314,0.8030062011298771,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/je800869g,72903,60178
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,methyl acetate,COC(C)=O,0.004556,0.0588820470298699,-1.230017100193598,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73079,60354
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,methyl acetate,COC(C)=O,0.005056,0.064954968627039,-1.187387622654494,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73080,60355
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,methyl acetate,COC(C)=O,0.005735,0.0732014108145734,-1.135480548680955,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73081,60356
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,methyl acetate,COC(C)=O,0.006467,0.082029051239503,-1.0860323115360864,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73082,60357
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,methyl acetate,COC(C)=O,0.007177,0.0905082906828374,-1.0433116370059277,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73083,60358
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,methyl acetate,COC(C)=O,0.008132,0.1019391520976947,-0.9916589830763652,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73084,60359
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,methyl acetate,COC(C)=O,0.008985,0.1119174888956956,-0.9511020427172406,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73085,60360
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,methyl acetate,COC(C)=O,0.009974,0.1234375434574214,-0.908552729795704,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73086,60361
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,methyl acetate,COC(C)=O,0.01118,0.1373835349562732,-0.8620653131724825,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,73087,60362
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,278.15,methyl acetate,COC(C)=O,0.0006562,0.0084476774120036,-2.073262678719073,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73107,60364
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,283.15,methyl acetate,COC(C)=O,0.0009032,0.0115552756599588,-1.937219689633508,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73108,60365
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,288.15,methyl acetate,COC(C)=O,0.001359,0.0172702349194049,-1.7627017548756596,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73109,60366
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,293.15,methyl acetate,COC(C)=O,0.001863,0.0235217605369037,-1.6285301756720896,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73110,60367
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,298.15,methyl acetate,COC(C)=O,0.002622,0.0329147188130358,-1.4826098506879144,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73111,60368
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,303.15,methyl acetate,COC(C)=O,0.003638,0.0453986632188485,-1.3429569349231796,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73112,60369
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,308.15,methyl acetate,COC(C)=O,0.004946,0.0613574872802135,-1.2121324339789292,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73113,60370
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,313.15,methyl acetate,COC(C)=O,0.006693,0.0825585079407856,-1.0832381645412212,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73114,60371
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,318.15,methyl acetate,COC(C)=O,0.00913,0.1119603437012995,-0.95093577698554,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73115,60372
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,323.15,methyl acetate,COC(C)=O,0.01256,0.1536030851452187,-0.81360006133518,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,73116,60373
O=C1CCc2cc(O)ccc2N1,278.15,methyl acetate,COC(C)=O,0.00155,0.0199719925095009,-1.699578605499113,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73185,60422
O=C1CCc2cc(O)ccc2N1,283.15,methyl acetate,COC(C)=O,0.001723,0.022061658700491,-1.65636183834236,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73186,60423
O=C1CCc2cc(O)ccc2N1,288.15,methyl acetate,COC(C)=O,0.0018759999999999,0.0238526434540427,-1.6224634835468723,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73187,60424
O=C1CCc2cc(O)ccc2N1,293.15,methyl acetate,COC(C)=O,0.002088,0.0263684968577164,-1.5789146265586935,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73188,60425
O=C1CCc2cc(O)ccc2N1,298.15,methyl acetate,COC(C)=O,0.002311,0.0290016033106406,-1.5375779921108217,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73189,60426
O=C1CCc2cc(O)ccc2N1,303.15,methyl acetate,COC(C)=O,0.002567,0.031999239876758,-1.494860337969168,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73190,60427
O=C1CCc2cc(O)ccc2N1,308.15,methyl acetate,COC(C)=O,0.002866,0.035479930868551,-1.4500172350476408,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73191,60428
O=C1CCc2cc(O)ccc2N1,313.15,methyl acetate,COC(C)=O,0.00316,0.0388406181038365,-1.4107138674110593,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73192,60429
O=C1CCc2cc(O)ccc2N1,318.15,methyl acetate,COC(C)=O,0.003516,0.0428734726483185,-1.3678113382546502,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73193,60430
O=C1CCc2cc(O)ccc2N1,323.15,methyl acetate,COC(C)=O,0.00391,0.0474022757682824,-1.3242008074845328,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,73194,60431
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,283.15,methyl acetate,COC(C)=O,0.001675,0.0214460252988593,-1.6686531860305205,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73266,60503
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,288.15,methyl acetate,COC(C)=O,0.001967,0.02501195503224,-1.6018523607872894,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73267,60504
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,293.15,methyl acetate,COC(C)=O,0.002335,0.0294950592217636,-1.530250727494178,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73268,60505
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,298.15,methyl acetate,COC(C)=O,0.002809,0.0352687961064802,-1.45260936463747,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73269,60506
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,303.15,methyl acetate,COC(C)=O,0.003266,0.0407412578731181,-1.3899655664276362,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73270,60507
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,308.15,methyl acetate,COC(C)=O,0.004032,0.0499729793286828,-1.301264757672974,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73271,60508
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,313.15,methyl acetate,COC(C)=O,0.004736,0.0583039401094011,-1.2343020951560733,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73272,60509
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,318.15,methyl acetate,COC(C)=O,0.005699,0.0696451544719275,-1.1571090940183075,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73273,60510
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,323.15,methyl acetate,COC(C)=O,0.006839,0.0831560710960892,-1.080106038118789,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,73274,60511
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,methyl acetate,COC(C)=O,0.00633,0.0819553953172836,-1.0864224505206332,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73311,60548
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,methyl acetate,COC(C)=O,0.00729,0.0938661663679064,-1.0274909189964263,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73312,60549
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,methyl acetate,COC(C)=O,0.00849,0.108667273933895,-0.9639012276694896,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73313,60550
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,methyl acetate,COC(C)=O,0.0105,0.133727468922205,-0.8737793752658727,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73314,60551
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,methyl acetate,COC(C)=O,0.0130999999999999,0.1661940200401133,-0.7793846069676943,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73315,60552
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,methyl acetate,COC(C)=O,0.0158,0.199604924809383,-0.6998287476621048,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73316,60553
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,methyl acetate,COC(C)=O,0.02,0.2519207982873221,-0.5987359761757771,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73317,60554
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,methyl acetate,COC(C)=O,0.0245,0.3077253803276463,-0.5118366828826059,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73318,60555
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,methyl acetate,COC(C)=O,0.03,0.3758024833616606,-0.425040354340064,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,73319,60556
NC(=O)Cc1ccccc1,273.75,methyl acetate,COC(C)=O,0.0045362699999999,0.0590037815925776,-1.2291201532365117,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73419,60638
NC(=O)Cc1ccccc1,279.15,methyl acetate,COC(C)=O,0.00502962,0.0649713407332254,-1.1872781711439178,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73420,60639
NC(=O)Cc1ccccc1,283.65,methyl acetate,COC(C)=O,0.00587905,0.0755391060115258,-1.121828159256424,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73421,60640
NC(=O)Cc1ccccc1,289.15,methyl acetate,COC(C)=O,0.0070104,0.0894927511241016,-1.0482121409332334,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73422,60641
NC(=O)Cc1ccccc1,293.35,methyl acetate,COC(C)=O,0.00809833,0.1028889323137071,-0.987631339461068,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73423,60642
NC(=O)Cc1ccccc1,298.95,methyl acetate,COC(C)=O,0.0100288799999999,0.1266633692164246,-0.8973489640219438,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73424,60643
NC(=O)Cc1ccccc1,303.25,methyl acetate,COC(C)=O,0.01175622,0.147835840289752,-0.8302202658522042,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73425,60644
NC(=O)Cc1ccccc1,308.85,methyl acetate,COC(C)=O,0.01428723,0.1786918655617419,-0.7478952170637829,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73426,60645
NC(=O)Cc1ccccc1,313.15,methyl acetate,COC(C)=O,0.01659201,0.2067234644943155,-0.6846102252496588,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73427,60646
NC(=O)Cc1ccccc1,319.15,methyl acetate,COC(C)=O,0.02002321,0.2481825905778923,-0.6052286865002018,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73428,60647
NC(=O)Cc1ccccc1,324.65,methyl acetate,COC(C)=O,0.02375437,0.2931918977095028,-0.5328480354929614,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,73429,60648
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,methyl acetate,COC(C)=O,0.04642,0.6262734777114859,-0.2032359800078506,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73508,60708
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,methyl acetate,COC(C)=O,0.05187,0.6992819350582228,-0.1553476909873706,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73509,60709
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,methyl acetate,COC(C)=O,0.05783,0.7789545196152998,-0.1084878984978077,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73510,60710
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,methyl acetate,COC(C)=O,0.06377,0.8583827626698097,-0.0663190120958663,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73511,60711
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,methyl acetate,COC(C)=O,0.06873,0.9240340553486645,-0.0343120225272345,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73512,60712
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,methyl acetate,COC(C)=O,0.0769,1.0357981116257722,0.0152751149158446,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73513,60713
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,methyl acetate,COC(C)=O,0.08339,1.123025161289763,0.0503894867039216,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73514,60714
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,methyl acetate,COC(C)=O,0.0920899999999999,1.2427797834250318,0.094394179875531,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73515,60715
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,methyl acetate,COC(C)=O,0.1011,1.366626696919493,0.135649900369964,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73516,60716
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,methyl acetate,COC(C)=O,0.1112,1.5108514181445156,0.179221756560865,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,73517,60717
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,methyl acetate,COC(C)=O,0.00303,0.0390999818747366,-1.407823443926478,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73544,60744
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,methyl acetate,COC(C)=O,0.0040599999999999,0.0521070885216809,-1.2831031923157314,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73545,60745
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,methyl acetate,COC(C)=O,0.00531,0.0677477615102297,-1.1691050499711322,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73546,60746
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,methyl acetate,COC(C)=O,0.006879,0.0872911607039426,-1.0590297316880233,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73547,60747
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,methyl acetate,COC(C)=O,0.008498,0.1073100453803554,-0.969359621472494,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73548,60748
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,methyl acetate,COC(C)=O,0.0112,0.14083386270347,-0.8512929089930247,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73549,60749
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,methyl acetate,COC(C)=O,0.01443,0.180733625054554,-0.7429610404821257,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73550,60750
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,methyl acetate,COC(C)=O,0.01912,0.2388341994736885,-0.6219034849997196,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73551,60751
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,methyl acetate,COC(C)=O,0.02445,0.3045365724171603,-0.5163605445903782,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73552,60752
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,methyl acetate,COC(C)=O,0.03055,0.3805456963902912,-0.4195931851521433,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,73553,60753
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,methyl acetate,COC(C)=O,8.8e-06,0.0001132146195827,-3.946097488393889,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73652,60832
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,methyl acetate,COC(C)=O,9.4e-06,0.0001201533504211,-3.920264114588451,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73653,60833
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,methyl acetate,COC(C)=O,1.03e-05,0.0001307163398312,-3.883670121256519,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73654,60834
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,methyl acetate,COC(C)=O,1.15e-05,0.0001449272191137,-3.838850041024524,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73655,60835
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,methyl acetate,COC(C)=O,1.21e-05,0.0001514983391122,-3.8195921283388143,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73656,60836
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,methyl acetate,COC(C)=O,1.31e-05,0.0001628825317147,-3.788125488967724,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73657,60837
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,methyl acetate,COC(C)=O,1.41e-05,0.0001740545337056,-3.759314659896517,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73658,60838
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,methyl acetate,COC(C)=O,1.53e-05,0.0001874660298709,-3.727077417942597,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73659,60839
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,methyl acetate,COC(C)=O,1.6400000000000002e-05,0.0001992787983495,-3.700538904257876,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73660,60840
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,methyl acetate,COC(C)=O,1.76e-05,0.0002125403183342,-3.6725586732880666,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,73661,60841
COc1cccc(C(=O)O)c1OC,278.15,methyl acetate,COC(C)=O,0.0166,0.2171670349022461,-0.6632060982664023,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73672,60852
COc1cccc(C(=O)O)c1OC,283.15,methyl acetate,COC(C)=O,0.01967,0.256469671922254,-0.5909639837511866,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73673,60853
COc1cccc(C(=O)O)c1OC,288.15,methyl acetate,COC(C)=O,0.02359,0.3066082970631314,-0.5134160969702981,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73674,60854
COc1cccc(C(=O)O)c1OC,293.15,methyl acetate,COC(C)=O,0.0282299999999999,0.366095604630458,-0.4364054852572208,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73675,60855
COc1cccc(C(=O)O)c1OC,298.15,methyl acetate,COC(C)=O,0.03397,0.4402731284392384,-0.3562778203925962,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73676,60856
COc1cccc(C(=O)O)c1OC,303.15,methyl acetate,COC(C)=O,0.04101,0.5317080271136495,-0.2743267831598694,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73677,60857
COc1cccc(C(=O)O)c1OC,308.15,methyl acetate,COC(C)=O,0.04942,0.6417622574813413,-0.1926258276730037,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73678,60858
COc1cccc(C(=O)O)c1OC,313.15,methyl acetate,COC(C)=O,0.05889,0.766700369673391,-0.1153743273436415,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73679,60859
COc1cccc(C(=O)O)c1OC,318.15,methyl acetate,COC(C)=O,0.07188,0.9410529539612362,-0.0263859377139772,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73680,60860
COc1cccc(C(=O)O)c1OC,323.15,methyl acetate,COC(C)=O,0.08618,1.1388508391655965,0.0564668461428665,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,73681,60861
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,methyl acetate,COC(C)=O,0.004286,0.0553775287060229,-1.2566664291120238,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73682,60862
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,methyl acetate,COC(C)=O,0.0053549999999999,0.0688169341874816,-1.1623046792175211,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73683,60863
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,methyl acetate,COC(C)=O,0.006994,0.0893844425787579,-1.048738063867961,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73684,60864
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,methyl acetate,COC(C)=O,0.008975,0.1141292520585813,-0.9426030288558624,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73685,60865
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,methyl acetate,COC(C)=O,0.011786,0.1493250541383224,-0.8258673191258732,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73686,60866
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,methyl acetate,COC(C)=O,0.015834,0.2000413649882073,-0.6988801906929373,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73687,60867
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,methyl acetate,COC(C)=O,0.022469,0.2837352599755651,-0.5470866907769752,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73688,60868
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,methyl acetate,COC(C)=O,0.0307339999999999,0.3885085802117642,-0.4105993853637764,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73689,60869
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,methyl acetate,COC(C)=O,0.042511,0.5394828622602775,-0.2680223469847972,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,73690,60870
CC(=O)c1cccc(O)c1,289.15,methyl acetate,COC(C)=O,0.1601599999999999,2.41739302709009,0.383347265062224,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73691,60871
CC(=O)c1cccc(O)c1,292.15,methyl acetate,COC(C)=O,0.17135,2.6102631840726915,0.4166842980003841,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73692,60872
CC(=O)c1cccc(O)c1,295.15,methyl acetate,COC(C)=O,0.1822599999999999,2.801698292983223,0.4474213655152825,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73693,60873
CC(=O)c1cccc(O)c1,298.15,methyl acetate,COC(C)=O,0.19746,3.080560138015856,0.4886296914133128,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73694,60874
CC(=O)c1cccc(O)c1,301.15,methyl acetate,COC(C)=O,0.2087399999999999,3.288185780437117,0.5169563469274292,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73695,60875
CC(=O)c1cccc(O)c1,304.15,methyl acetate,COC(C)=O,0.22876,3.6813830656861737,0.5660110102361148,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73696,60876
CC(=O)c1cccc(O)c1,307.15,methyl acetate,COC(C)=O,0.25349,4.196510842145653,0.6228883494979618,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73697,60877
CC(=O)c1cccc(O)c1,310.15,methyl acetate,COC(C)=O,0.27418,4.648412830517245,0.6673046912527338,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73698,60878
CC(=O)c1cccc(O)c1,313.15,methyl acetate,COC(C)=O,0.29782,5.19672709284582,0.715729910360827,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73699,60879
CC(=O)c1cccc(O)c1,316.15,methyl acetate,COC(C)=O,0.32369,5.83883927497567,0.7663265206440126,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73700,60880
CC(=O)c1cccc(O)c1,319.15,methyl acetate,COC(C)=O,0.3458,6.4204852167148685,0.8075678503397158,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73701,60881
CC(=O)c1cccc(O)c1,322.15,methyl acetate,COC(C)=O,0.3759,7.284062114488527,0.8623736405639306,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73702,60882
CC(=O)c1cccc(O)c1,325.15,methyl acetate,COC(C)=O,0.40662,8.250971652616139,0.9165050950374032,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,73703,60883
NC(=O)c1nc(F)cnc1O,293.15,methyl acetate,COC(C)=O,0.00397,0.0502302351840742,-1.2990347884160711,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73786,60966
NC(=O)c1nc(F)cnc1O,298.15,methyl acetate,COC(C)=O,0.00408,0.0512923923332815,-1.2899470444921886,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73787,60967
NC(=O)c1nc(F)cnc1O,303.15,methyl acetate,COC(C)=O,0.00464,0.0579609269839848,-1.236864677362179,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73788,60968
NC(=O)c1nc(F)cnc1O,308.15,methyl acetate,COC(C)=O,0.00499,0.0619060656568608,-1.208266796016328,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73789,60969
NC(=O)c1nc(F)cnc1O,313.15,methyl acetate,COC(C)=O,0.00521,0.0641698196721291,-1.1926691811468535,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73790,60970
NC(=O)c1nc(F)cnc1O,318.15,methyl acetate,COC(C)=O,0.00564,0.0689200499475365,-1.1616544164832714,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73791,60971
NC(=O)c1nc(F)cnc1O,323.15,methyl acetate,COC(C)=O,0.00597,0.0725263555482676,-1.1395041453018446,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73792,60972
NC(=O)c1nc(F)cnc1O,328.15,methyl acetate,COC(C)=O,0.00624,0.075272736174311,-1.123362297014657,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73793,60973
NC(=O)c1nc(F)cnc1O,333.15,methyl acetate,COC(C)=O,0.00778,0.093303149561276,-1.0301036958676926,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,73794,60974
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,methyl acetate,COC(C)=O,0.0087,0.1137301728005859,-0.944124300990332,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73857,61019
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,methyl acetate,COC(C)=O,0.0102,0.1325771686657681,-0.8775312600655344,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73858,61020
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,methyl acetate,COC(C)=O,0.0132,0.1709813492280703,-0.7670512601873155,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73859,61021
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,methyl acetate,COC(C)=O,0.0162,0.2089759831540424,-0.6799036228985732,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73860,61022
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,methyl acetate,COC(C)=O,0.0198,0.2545643691637987,-0.5942023837084753,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73861,61023
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,methyl acetate,COC(C)=O,0.024,0.3078780097189111,-0.511621329605374,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73862,61024
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,methyl acetate,COC(C)=O,0.0293,0.3753013415233209,-0.4256198831884781,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73863,61025
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,methyl acetate,COC(C)=O,0.0355,0.4543454936452014,-0.3426137750720727,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73864,61026
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,methyl acetate,COC(C)=O,0.042,0.5371657175835711,-0.2698917121972453,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,73865,61027
COc1cc2c(cc1OC)C(=O)CC2,283.15,methyl acetate,COC(C)=O,0.042559,0.5681765994573446,-0.2455166568077742,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,73992,61144
COc1cc2c(cc1OC)C(=O)CC2,288.15,methyl acetate,COC(C)=O,0.053027,0.7106367154221674,-0.1483523582126778,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,73993,61145
COc1cc2c(cc1OC)C(=O)CC2,293.15,methyl acetate,COC(C)=O,0.0665,0.8977480019539066,-0.0468455527753881,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,73994,61146
COc1cc2c(cc1OC)C(=O)CC2,298.15,methyl acetate,COC(C)=O,0.079297,1.078336846762753,0.0327544453025439,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,73995,61147
COc1cc2c(cc1OC)C(=O)CC2,303.15,methyl acetate,COC(C)=O,0.098596,1.3599950926958395,0.1335373412974506,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,73996,61148
COc1cc2c(cc1OC)C(=O)CC2,308.15,methyl acetate,COC(C)=O,0.118345,1.656957400334988,0.2193113430377631,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,73997,61149
COc1cc2c(cc1OC)C(=O)CC2,313.15,methyl acetate,COC(C)=O,0.138826,1.97516966752773,0.295604407560531,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,73998,61150
COc1cc2c(cc1OC)C(=O)CC2,318.15,methyl acetate,COC(C)=O,0.159288,2.3022153123630456,0.362145938146229,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,73999,61151
COc1cc2c(cc1OC)C(=O)CC2,323.15,methyl acetate,COC(C)=O,0.18548,2.7498965102861583,0.439316349882126,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,74000,61152
O=C(O)COc1ccc(Cl)cc1,283.15,methyl acetate,COC(C)=O,0.02847,0.3745719059158061,-0.4264647992066142,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74020,61167
O=C(O)COc1ccc(Cl)cc1,288.15,methyl acetate,COC(C)=O,0.03254,0.4268474697690537,-0.3697272886094036,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74021,61168
O=C(O)COc1ccc(Cl)cc1,293.15,methyl acetate,COC(C)=O,0.03786,0.4958946963142713,-0.3046105365440647,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74022,61169
O=C(O)COc1ccc(Cl)cc1,298.15,methyl acetate,COC(C)=O,0.04332,0.5669424804131071,-0.2464610005539204,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74023,61170
O=C(O)COc1ccc(Cl)cc1,303.15,methyl acetate,COC(C)=O,0.04964,0.6494431643592137,-0.1874588499569492,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74024,61171
O=C(O)COc1ccc(Cl)cc1,308.15,methyl acetate,COC(C)=O,0.05666,0.7414270455159581,-0.1299315759755809,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74025,61172
O=C(O)COc1ccc(Cl)cc1,313.15,methyl acetate,COC(C)=O,0.06586,0.8638418969862711,-0.0635657361663995,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74026,61173
O=C(O)COc1ccc(Cl)cc1,318.15,methyl acetate,COC(C)=O,0.07662,1.0082583077720015,0.0035718091618507,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74027,61174
O=C(O)COc1ccc(Cl)cc1,323.15,methyl acetate,COC(C)=O,0.08823,1.1685626361503632,0.067651995979778,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,74028,61175
Nc1cccc(C(=O)O)c1,283.15,methyl acetate,COC(C)=O,0.007307,0.0940866698817673,-1.0264719026819504,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74039,61186
Nc1cccc(C(=O)O)c1,288.15,methyl acetate,COC(C)=O,0.007758,0.0992248269069375,-1.003379650026518,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74040,61187
Nc1cccc(C(=O)O)c1,293.15,methyl acetate,COC(C)=O,0.008406,0.1068323101294793,-0.9712973803710572,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74041,61188
Nc1cccc(C(=O)O)c1,298.15,methyl acetate,COC(C)=O,0.00918,0.1160019161787851,-0.9355348368161897,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74042,61189
Nc1cccc(C(=O)O)c1,303.15,methyl acetate,COC(C)=O,0.01084,0.1362574516782017,-0.865639737607425,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74043,61190
Nc1cccc(C(=O)O)c1,308.15,methyl acetate,COC(C)=O,0.01279,0.1599267465834499,-0.7960788975907814,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74044,61191
Nc1cccc(C(=O)O)c1,313.15,methyl acetate,COC(C)=O,0.01487,0.1849447170667845,-0.7329580697636312,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74045,61192
Nc1cccc(C(=O)O)c1,318.15,methyl acetate,COC(C)=O,0.01731,0.2140378877496339,-0.6695093435471791,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74046,61193
Nc1cccc(C(=O)O)c1,323.15,methyl acetate,COC(C)=O,0.02031,0.2503469262747576,-0.6014577364404525,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,74047,61194
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,methyl acetate,COC(C)=O,0.0003769999999999,0.0048206883898778,-2.316890940479317,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74144,61286
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,methyl acetate,COC(C)=O,0.00041,0.0052053523804666,-2.283549865248144,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74145,61287
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,methyl acetate,COC(C)=O,0.000441,0.0055600318549859,-2.254922720215605,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74146,61288
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,methyl acetate,COC(C)=O,0.000471,0.0058998742389225,-2.229157245633123,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74147,61289
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,methyl acetate,COC(C)=O,0.000509,0.0063319346003871,-2.198463579412596,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74148,61290
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,methyl acetate,COC(C)=O,0.000545,0.006731213429582,-2.1719066388563806,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74149,61291
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,methyl acetate,COC(C)=O,0.0005899999999999,0.0072332392038108,-2.140667172511435,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74150,61292
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,methyl acetate,COC(C)=O,0.000631,0.0076720886209588,-2.115086389235316,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74151,61293
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,methyl acetate,COC(C)=O,0.000682,0.0082414130266405,-2.083998320212887,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74152,61294
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,methyl acetate,COC(C)=O,0.000735,0.0088174151287941,-2.05465871190133,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,74153,61295
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,methyl acetate,COC(C)=O,0.0839289999999999,1.1711616836241283,0.0686168553273494,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74200,61342
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,methyl acetate,COC(C)=O,0.096003,1.3481624722497327,0.1297422338532873,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74201,61343
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,methyl acetate,COC(C)=O,0.108983,1.5419371189022315,0.1880666632930147,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74202,61344
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,methyl acetate,COC(C)=O,0.1233939999999999,1.7621045763879757,0.2460316791047004,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74203,61345
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,methyl acetate,COC(C)=O,0.140386,2.029967002431582,0.307488978416487,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74204,61346
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,methyl acetate,COC(C)=O,0.159038,2.333983976279121,0.3680978701166154,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74205,61347
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,methyl acetate,COC(C)=O,0.178306,2.658958976147726,0.4247116368539028,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74206,61348
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,methyl acetate,COC(C)=O,0.198459,3.0120402393315646,0.4788607695216643,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74207,61349
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,methyl acetate,COC(C)=O,0.220258,3.411406912311673,0.5329335251041429,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,74208,61350
c1ccc2[nH]cnc2c1,283.15,methyl acetate,COC(C)=O,0.007809,0.1006014149204158,-0.9973959110513876,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74421,61554
c1ccc2[nH]cnc2c1,288.15,methyl acetate,COC(C)=O,0.009178,0.1175548612261433,-0.929759406861997,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74422,61555
c1ccc2[nH]cnc2c1,293.15,methyl acetate,COC(C)=O,0.01082,0.1378475520362711,-0.8606009419019082,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74423,61556
c1ccc2[nH]cnc2c1,298.15,methyl acetate,COC(C)=O,0.01256,0.1592561343313625,-0.7979038302331057,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74424,61557
c1ccc2[nH]cnc2c1,303.15,methyl acetate,COC(C)=O,0.01457,0.1838363117169077,-0.7355687017599181,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74425,61558
c1ccc2[nH]cnc2c1,308.15,methyl acetate,COC(C)=O,0.01668,0.2093925750073161,-0.6790387223253823,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74426,61559
c1ccc2[nH]cnc2c1,313.15,methyl acetate,COC(C)=O,0.01975,0.246862291192479,-0.6075452445263666,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74427,61560
c1ccc2[nH]cnc2c1,318.15,methyl acetate,COC(C)=O,0.0227899999999999,0.2833782720854226,-0.547633452166038,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74428,61561
c1ccc2[nH]cnc2c1,323.15,methyl acetate,COC(C)=O,0.02651,0.3288510616926473,-0.4830007516866959,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,74429,61562
CC[C@H](C)[C@H](N)C(=O)O,283.15,methyl acetate,COC(C)=O,0.001742,0.0223053632775726,-1.6515906992028884,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74430,61563
CC[C@H](C)[C@H](N)C(=O)O,288.15,methyl acetate,COC(C)=O,0.001943,0.0247061820028016,-1.607194363591422,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74431,61564
CC[C@H](C)[C@H](N)C(=O)O,293.15,methyl acetate,COC(C)=O,0.002228,0.0281404474264572,-1.5506690016668505,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74432,61565
CC[C@H](C)[C@H](N)C(=O)O,298.15,methyl acetate,COC(C)=O,0.002627,0.0329776505703325,-1.4817802880694744,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74433,61566
CC[C@H](C)[C@H](N)C(=O)O,303.15,methyl acetate,COC(C)=O,0.002915,0.0363499570740738,-1.439496097666123,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74434,61567
CC[C@H](C)[C@H](N)C(=O)O,308.15,methyl acetate,COC(C)=O,0.003322,0.0411438435518931,-1.3856951400742576,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74435,61568
CC[C@H](C)[C@H](N)C(=O)O,313.15,methyl acetate,COC(C)=O,0.003874,0.0476507616779347,-1.3219301529505183,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74436,61569
CC[C@H](C)[C@H](N)C(=O)O,318.15,methyl acetate,COC(C)=O,0.004716,0.0575753914188507,-1.2397631008588392,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74437,61570
CC[C@H](C)[C@H](N)C(=O)O,323.15,methyl acetate,COC(C)=O,0.005451,0.066186743291782,-1.1792289877772533,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,74438,61571
Nc1ncccn1,272.65,methyl acetate,COC(C)=O,0.01886,0.2492688469650323,-0.6033319952089984,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74486,61619
Nc1ncccn1,278.25,methyl acetate,COC(C)=O,0.0234,0.3083418863087816,-0.5109674750881231,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74487,61620
Nc1ncccn1,283.55,methyl acetate,COC(C)=O,0.02962,0.3899484103295124,-0.4089928457715369,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74488,61621
Nc1ncccn1,288.15,methyl acetate,COC(C)=O,0.03411,0.4481694308071248,-0.348557769587089,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74489,61622
Nc1ncccn1,293.15,methyl acetate,COC(C)=O,0.03968,0.520718267936615,-0.2833971860560133,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74490,61623
Nc1ncccn1,297.85,methyl acetate,COC(C)=O,0.04876,0.6419020598431314,-0.1925312306764165,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74491,61624
Nc1ncccn1,302.65,methyl acetate,COC(C)=O,0.05956,0.7877161591077236,-0.1036302453782967,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74492,61625
Nc1ncccn1,307.25,methyl acetate,COC(C)=O,0.06936,0.920933920601096,-0.0357715304414376,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74493,61626
Nc1ncccn1,312.55,methyl acetate,COC(C)=O,0.08379,1.1214940790956849,0.0497969850764899,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74494,61627
Nc1ncccn1,317.35,methyl acetate,COC(C)=O,0.0956,1.2873170271687342,0.1096855136448756,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74495,61628
Nc1ncccn1,323.35,methyl acetate,COC(C)=O,0.1145,1.5610288469243612,0.1934109286513435,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,74496,61629
O=C1OC(=O)c2cc(Cl)ccc21,283.15,methyl acetate,COC(C)=O,0.1339,1.976134443369003,0.2958164878361591,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74523,61648
O=C1OC(=O)c2cc(Cl)ccc21,288.15,methyl acetate,COC(C)=O,0.1631,2.4732531675698413,0.3932685739638299,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74524,61649
O=C1OC(=O)c2cc(Cl)ccc21,293.15,methyl acetate,COC(C)=O,0.19,2.956076754229177,0.4707157062807835,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74525,61650
O=C1OC(=O)c2cc(Cl)ccc21,298.15,methyl acetate,COC(C)=O,0.2156,3.441346619598192,0.5367284178686667,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74526,61651
O=C1OC(=O)c2cc(Cl)ccc21,303.15,methyl acetate,COC(C)=O,0.2411,3.9501190399722335,0.5966101836325546,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74527,61652
O=C1OC(=O)c2cc(Cl)ccc21,308.15,methyl acetate,COC(C)=O,0.2686,4.533265510772164,0.6564111561834075,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74528,61653
O=C1OC(=O)c2cc(Cl)ccc21,313.15,methyl acetate,COC(C)=O,0.2963,5.15903657642839,0.7125686069360544,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74529,61654
O=C1OC(=O)c2cc(Cl)ccc21,318.15,methyl acetate,COC(C)=O,0.3295,5.97127072928845,0.7760667619489294,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74530,61655
O=C1OC(=O)c2cc(Cl)ccc21,323.15,methyl acetate,COC(C)=O,0.3622,6.857802069583951,0.8361849463187369,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74531,61656
O=C1OC(=O)c2cc(Cl)ccc21,328.15,methyl acetate,COC(C)=O,0.4067,8.217400407663154,0.9147344492715282,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,74532,61657
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,methyl acetate,COC(C)=O,0.00229,0.0289253272700784,-1.5387217186066324,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,74581,61706
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,methyl acetate,COC(C)=O,0.00281,0.0352813871284432,-1.4524543484158985,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,74582,61707
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,methyl acetate,COC(C)=O,0.00347,0.0432948882928165,-1.363563376562836,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,74583,61708
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,methyl acetate,COC(C)=O,0.00422,0.0523129432905385,-1.281390844513196,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,74584,61709
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,methyl acetate,COC(C)=O,0.00511,0.0629318271257617,-1.201129659018178,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,74585,61710
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,methyl acetate,COC(C)=O,0.0062,0.0758058675433362,-1.1202971777047417,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,74586,61711
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,methyl acetate,COC(C)=O,0.00745,0.0906410430035509,-1.0426751057033463,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,74587,61712
O=C(O)c1ccccc1,283.15,methyl acetate,COC(C)=O,0.125,1.8260215954357124,0.2615059094102763,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74608,61733
O=C(O)c1ccccc1,288.15,methyl acetate,COC(C)=O,0.152,2.274761747211735,0.3569359164701671,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74609,61734
O=C(O)c1ccccc1,293.15,methyl acetate,COC(C)=O,0.175,2.673198595929734,0.4270312243429737,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74610,61735
O=C(O)c1ccccc1,298.15,methyl acetate,COC(C)=O,0.198,3.091064506554454,0.4901080683270795,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74611,61736
O=C(O)c1ccccc1,303.15,methyl acetate,COC(C)=O,0.213,3.3651342681264427,0.5270023971612074,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74612,61737
O=C(O)c1ccccc1,308.15,methyl acetate,COC(C)=O,0.237,3.834280773932728,0.5836839119079599,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74613,61738
O=C(O)c1ccccc1,313.15,methyl acetate,COC(C)=O,0.26,4.304930403337062,0.6339661347232404,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74614,61739
O=C(O)c1ccccc1,318.15,methyl acetate,COC(C)=O,0.282,4.772377497620643,0.6787347892835792,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74615,61740
O=C(O)c1ccccc1,323.15,methyl acetate,COC(C)=O,0.318,5.630717782312086,0.7505637605755914,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74616,61741
O=C(O)c1ccccc1,328.15,methyl acetate,COC(C)=O,0.348,6.3983246658710415,0.8060662734190551,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,74617,61742
O=C(O)c1ccc(O)c(O)c1,293.15,methyl acetate,COC(C)=O,0.00563,0.0713522226043748,-1.1465924941711787,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,74825,61941
O=C(O)c1ccc(O)c(O)c1,298.15,methyl acetate,COC(C)=O,0.00843,0.1064440627407415,-0.9728785577187992,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,74826,61942
O=C(O)c1ccc(O)c(O)c1,303.15,methyl acetate,COC(C)=O,0.0115,0.1446500848664732,-0.839681307214545,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,74827,61943
O=C(O)c1ccc(O)c(O)c1,308.15,methyl acetate,COC(C)=O,0.01665,0.2090095930062661,-0.6798337804244673,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,74828,61944
O=C(O)c1ccc(O)c(O)c1,313.15,methyl acetate,COC(C)=O,0.02254,0.2825396638520753,-0.5489205758695908,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,74829,61945
O=C(O)c1ccc(O)c(O)c1,318.15,methyl acetate,COC(C)=O,0.03003,0.3761899205848342,-0.4245928448649329,Protocatechuic acid,99-50-3,72.0,No,10.1021/je500519y,74830,61946
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,THF,C1CCOC1,0.000784,0.0097785732052292,-2.0097245086377704,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,74976,62078
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,THF,C1CCOC1,0.00182,0.0224426634665147,-1.6489256028451171,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,74977,62079
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,THF,C1CCOC1,0.00684,0.0837092892070596,-1.077226345740087,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,74978,62080
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,THF,C1CCOC1,0.0165,0.2013266862994691,-0.6960986545974517,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,74979,62081
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,THF,C1CCOC1,0.0417,0.5154773781461027,-0.2877903890844243,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,74980,62082
Nc1ccc(N2CCOCC2=O)cc1,278.15,THF,C1CCOC1,0.00138,0.0173301678037017,-1.7611972321003408,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75007,62109
Nc1ccc(N2CCOCC2=O)cc1,283.15,THF,C1CCOC1,0.00182,0.0227252253553592,-1.6434918013907596,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75008,62110
Nc1ccc(N2CCOCC2=O)cc1,288.15,THF,C1CCOC1,0.00245,0.0304262139650161,-1.5167520849864775,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75009,62111
Nc1ccc(N2CCOCC2=O)cc1,293.15,THF,C1CCOC1,0.003233,0.0399197729492978,-1.398811937503591,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75010,62112
Nc1ccc(N2CCOCC2=O)cc1,298.15,THF,C1CCOC1,0.004234,0.0520101570295208,-1.2839118349974918,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75011,62113
Nc1ccc(N2CCOCC2=O)cc1,303.15,THF,C1CCOC1,0.00542,0.0662429261573249,-1.1788604916532626,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75012,62114
Nc1ccc(N2CCOCC2=O)cc1,308.15,THF,C1CCOC1,0.006868,0.0835328515853577,-1.0781426927034796,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75013,62115
Nc1ccc(N2CCOCC2=O)cc1,313.15,THF,C1CCOC1,0.008648,0.1046979183687128,-0.9800619529913438,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75014,62116
Nc1ccc(N2CCOCC2=O)cc1,318.15,THF,C1CCOC1,0.01073,0.1293337039488757,-0.8882882846198802,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75015,62117
Nc1ccc(N2CCOCC2=O)cc1,323.15,THF,C1CCOC1,0.0132,0.1584558846697496,-0.800091627523579,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75016,62118
Nc1ccc(N2CCOCC2=O)cc1,328.15,THF,C1CCOC1,0.015939,0.1906367856153789,-0.7197932933707519,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75017,62119
Nc1ccc(N2CCOCC2=O)cc1,333.15,THF,C1CCOC1,0.01905,0.227070896866961,-0.6438385246971589,4-(4-aminophenyl)-3-morpholinone,438056-69-0,11194854.0,No,10.1016/j.jct.2016.01.022,75018,62120
O=C1CCC(=O)O1,283.15,THF,C1CCOC1,0.071,0.9525511578147882,-0.0211116907599034,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75024,62126
O=C1CCC(=O)O1,288.15,THF,C1CCOC1,0.077,1.0334882128117024,0.0143055277557337,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75025,62127
O=C1CCC(=O)O1,293.15,THF,C1CCOC1,0.085,1.1433359016173674,0.0581738408831645,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75026,62128
O=C1CCC(=O)O1,298.15,THF,C1CCOC1,0.093,1.2542100203927922,0.0983702662080377,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75027,62129
O=C1CCC(=O)O1,303.15,THF,C1CCOC1,0.104,1.4109293678640271,0.1495052732053081,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75028,62130
O=C1CCC(=O)O1,308.15,THF,C1CCOC1,0.115,1.5695984678764037,0.1957885661105749,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75029,62131
O=C1CCC(=O)O1,313.15,THF,C1CCOC1,0.129,1.7775499295066302,0.2498218084480311,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75030,62132
O=C1CCC(=O)O1,318.15,THF,C1CCOC1,0.145,2.022221484202692,0.305828720047903,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75031,62133
O=C1CCC(=O)O1,323.15,THF,C1CCOC1,0.164,2.3238128703336485,0.3662011526969512,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,75032,62134
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,THF,C1CCOC1,0.01414,0.1798697390624857,-0.7450418953738668,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75041,62143
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,THF,C1CCOC1,0.01604,0.2031760882696967,-0.692127405362466,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75042,62144
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,THF,C1CCOC1,0.0181,0.2283640930675902,-0.6413721815493183,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75043,62145
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,THF,C1CCOC1,0.02025,0.2543816410199816,-0.5945142353641328,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75044,62146
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,THF,C1CCOC1,0.02293,0.2870601983175207,-0.5420270194483469,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75045,62147
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,THF,C1CCOC1,0.02588,0.3229473725015679,-0.4908682445244924,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75046,62148
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,THF,C1CCOC1,0.02908,0.3617803307089605,-0.4415550485783894,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75047,62149
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,THF,C1CCOC1,0.03244,0.4023955718083217,-0.3953468071514141,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75048,62150
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,THF,C1CCOC1,0.03663,0.4533886388495031,-0.3435293667564539,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,75049,62151
O=C1CCc2cc(O)ccc2N1,278.15,THF,C1CCOC1,0.0024809999999999,0.0311910165345302,-1.505970471086296,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75070,62172
O=C1CCc2cc(O)ccc2N1,283.15,THF,C1CCOC1,0.00277,0.0346202427334918,-1.460669891473723,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75071,62173
O=C1CCc2cc(O)ccc2N1,288.15,THF,C1CCOC1,0.003072,0.0381745495401642,-1.4182260789179122,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75072,62174
O=C1CCc2cc(O)ccc2N1,293.15,THF,C1CCOC1,0.003455,0.042670442486798,-1.3698728535414773,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75073,62175
O=C1CCc2cc(O)ccc2N1,298.15,THF,C1CCOC1,0.003832,0.0470530216727886,-1.3274124816165225,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75074,62176
O=C1CCc2cc(O)ccc2N1,303.15,THF,C1CCOC1,0.004241,0.0517718847401421,-1.285906024368266,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75075,62177
O=C1CCc2cc(O)ccc2N1,308.15,THF,C1CCOC1,0.0047329999999999,0.0574421777436627,-1.2407691035128434,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75076,62178
O=C1CCc2cc(O)ccc2N1,313.15,THF,C1CCOC1,0.005264,0.0635123669600797,-1.197141701801211,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75077,62179
O=C1CCc2cc(O)ccc2N1,318.15,THF,C1CCOC1,0.005909,0.0708785265331562,-1.1494853194106638,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75078,62180
O=C1CCc2cc(O)ccc2N1,323.15,THF,C1CCOC1,0.00651,0.0776213283413376,-1.1100189294087222,"6-hydroxy-3,4-dihydro-2(1H)-quinolone",54197-66-9,2774040.0,No,10.1016/j.jct.2021.106694,75079,62181
NC(=O)Cc1ccccc1,273.75,THF,C1CCOC1,0.01030399,0.1312716183743566,-0.8818291605501253,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75189,62272
NC(=O)Cc1ccccc1,279.15,THF,C1CCOC1,0.01151106,0.1458589593656899,-0.8360668892465619,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75190,62273
NC(=O)Cc1ccccc1,283.65,THF,C1CCOC1,0.01302886,0.1644291837779479,-0.7840210990289305,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75191,62274
NC(=O)Cc1ccccc1,289.15,THF,C1CCOC1,0.0152919299999999,0.1921164721758921,-0.716435396885304,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75192,62275
NC(=O)Cc1ccccc1,293.35,THF,C1CCOC1,0.01751502,0.2193890624713395,-0.6587850277492204,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75193,62276
NC(=O)Cc1ccccc1,298.95,THF,C1CCOC1,0.02083785,0.2600581205081076,-0.584929580509418,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75194,62277
NC(=O)Cc1ccccc1,303.25,THF,C1CCOC1,0.02377994,0.296054897365591,-0.5286277503858645,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75195,62278
NC(=O)Cc1ccccc1,308.85,THF,C1CCOC1,0.02845913,0.3534867121859158,-0.4516269069952193,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75196,62279
NC(=O)Cc1ccccc1,313.15,THF,C1CCOC1,0.03231621,0.4008087635788008,-0.3970627913017231,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75197,62280
NC(=O)Cc1ccccc1,319.15,THF,C1CCOC1,0.03883173,0.4811116678924714,-0.317754110484945,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75198,62281
NC(=O)Cc1ccccc1,324.65,THF,C1CCOC1,0.04540309,0.5623671476005498,-0.249980057889608,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,75199,62282
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,268.15,THF,C1CCOC1,0.1009999999999999,1.4262416342948947,0.1541931100536367,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75209,62292
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,273.15,THF,C1CCOC1,0.1081,1.5293092747548225,0.1844953223887684,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75210,62293
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,278.15,THF,C1CCOC1,0.114,1.613596973552464,0.2077950706467657,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75211,62294
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,283.15,THF,C1CCOC1,0.1221,1.733469838025337,0.2389162894345152,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75212,62295
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,288.15,THF,C1CCOC1,0.138,1.983299599522069,0.2973883241856877,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75213,62296
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,293.15,THF,C1CCOC1,0.1501,2.1736462799357934,0.3371888722384906,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75214,62297
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,298.15,THF,C1CCOC1,0.1689999999999999,2.48759849586414,0.3957802855437604,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75215,62298
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,303.15,THF,C1CCOC1,0.1841,2.7428167876777843,0.4381967989432255,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75216,62299
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,308.15,THF,C1CCOC1,0.1989999999999999,3.000920959344871,0.4772545567802576,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75217,62300
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,313.15,THF,C1CCOC1,0.223,3.4445627234330143,0.5371340974036918,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,75218,62301
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,288.15,THF,C1CCOC1,0.0192,0.2425142570094365,-0.6152627248616264,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,75279,62357
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,293.15,THF,C1CCOC1,0.0237,0.2987728060266362,-0.5246589340655812,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,75280,62358
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,298.15,THF,C1CCOC1,0.0291,0.3666174164447934,-0.4357869073874365,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,75281,62359
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,303.15,THF,C1CCOC1,0.0355,0.4474103893310502,-0.3492939353561562,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,75282,62360
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,308.15,THF,C1CCOC1,0.0431,0.5440573878461119,-0.2643552879665587,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,75283,62361
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,278.15,THF,C1CCOC1,7.26e-05,0.0009105254575517,-3.04070790717859,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75389,62467
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,283.15,THF,C1CCOC1,8.12e-05,0.0010121315664849,-2.994763030100406,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75390,62468
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,288.15,THF,C1CCOC1,9.02e-05,0.0011175377858349,-2.9517377837198016,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75391,62469
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,THF,C1CCOC1,0.0001003,0.0012345836017115,-2.90847949582306,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75392,62470
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,THF,C1CCOC1,0.000112,0.0013701284082696,-2.863238728909549,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75393,62471
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,THF,C1CCOC1,0.000125,0.0015196523527053,-2.8182557532198445,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75394,62472
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,THF,C1CCOC1,0.000138,0.0016671436387068,-2.7780269803697397,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75395,62473
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,THF,C1CCOC1,0.0001509999999999,0.0018125616369516,-2.741707216131945,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75396,62474
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,THF,C1CCOC1,0.000167,0.0019916629154439,-2.700784163076144,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75397,62475
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,THF,C1CCOC1,0.000185,0.0021918743902122,-2.659184337596784,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,75398,62476
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.45,THF,C1CCOC1,0.003815,0.0474179862772312,-1.3240568933619692,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75665,62711
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.25,THF,C1CCOC1,0.004279,0.0528919146459005,-1.2766107115762315,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75666,62712
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.15,THF,C1CCOC1,0.004812,0.0591445991513746,-1.2280849072633688,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75667,62713
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.15,THF,C1CCOC1,0.005297,0.0647316219009388,-1.1888835112610217,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75668,62714
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.65,THF,C1CCOC1,0.005884,0.0714429082647268,-1.1460408747016106,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75669,62715
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.45,THF,C1CCOC1,0.006453,0.0779157899038516,-1.1083745221320465,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75670,62716
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,318.45,THF,C1CCOC1,0.007113,0.0853896100534409,-1.0685949697204555,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75671,62717
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.55,THF,C1CCOC1,0.007883,0.0940818334437478,-1.02649422776088,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75672,62718
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.35,THF,C1CCOC1,0.008618,0.102286732277783,-0.9901806954396882,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75673,62719
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.25,THF,C1CCOC1,0.010012,0.1182352570230822,-0.9272530002112402,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75674,62720
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.15,THF,C1CCOC1,0.010778,0.1265565440875417,-0.8977153930768259,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,75675,62721
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,288.15,THF,C1CCOC1,0.1824,2.7637608134920826,0.4415004548109238,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75748,62784
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,293.15,THF,C1CCOC1,0.1917,2.918942522667692,0.4652255433148315,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75749,62785
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,298.15,THF,C1CCOC1,0.2063,3.179343501807636,0.5023374523817139,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75750,62786
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,303.15,THF,C1CCOC1,0.2208,3.444530770763925,0.5371300687552552,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75751,62787
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,308.15,THF,C1CCOC1,0.2365,3.741589172548629,0.5730561001361791,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75752,62788
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,313.15,THF,C1CCOC1,0.2512,4.026280729646907,0.604904052491555,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75753,62789
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,318.15,THF,C1CCOC1,0.2679,4.363441313870873,0.6398291392958796,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75754,62790
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,323.15,THF,C1CCOC1,0.2826,4.666318381610571,0.6689743672608617,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75755,62791
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,328.15,THF,C1CCOC1,0.3082,5.243481414981398,0.7196197330278158,Bisphenol Z (BPZ),843-55-0,232446.0,No,10.1021/acs.jced.3c00234,75756,62792
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,298.15,THF,C1CCOC1,0.0121,0.1498190329960781,-0.8244330104009222,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,76242,63251
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,303.15,THF,C1CCOC1,0.0155,0.1913797228278276,-0.7181040787351927,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,76243,63252
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,308.15,THF,C1CCOC1,0.0197,0.2427399286659466,-0.6148587800215686,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,76244,63253
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,313.15,THF,C1CCOC1,0.0225,0.2762587263308644,-0.5586839948000967,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,76245,63254
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,318.15,THF,C1CCOC1,0.0273,0.3346652068612227,-0.4753894362936251,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,76246,63255
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,323.15,THF,C1CCOC1,0.0331,0.4055178873311776,-0.3919899843680086,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,76247,63256
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,278.3,THF,C1CCOC1,0.001269,0.0159315094251291,-1.7977430751750625,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76281,63285
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,282.85,THF,C1CCOC1,0.001524,0.0190306741763806,-1.7205458262218758,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76282,63286
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,288.1,THF,C1CCOC1,0.001842,0.0228595751334335,-1.640931845634527,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76283,63287
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,292.95,THF,C1CCOC1,0.002294,0.0283099237526595,-1.5480613003220678,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76284,63288
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,297.7,THF,C1CCOC1,0.002765,0.0339354989455969,-1.4693457610967504,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76285,63289
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,303.15,THF,C1CCOC1,0.003316,0.0404424054618775,-1.3931630210397126,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76286,63290
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,308.05,THF,C1CCOC1,0.003965,0.0480866892086469,-1.3179751232778838,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76287,63291
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,312.7,THF,C1CCOC1,0.004792,0.0578194098527843,-1.237926345370087,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76288,63292
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,318.35,THF,C1CCOC1,0.005815,0.0697253559025464,-1.1566092602656768,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76289,63293
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,322.75,THF,C1CCOC1,0.006867,0.0819575557900269,-1.0864110019879285,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,76290,63294
Clc1ccc2c(Cl)ccnc2c1,299.4,THF,C1CCOC1,0.0682626,0.8947768660045585,-0.0482852528906102,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,76338,63334
Clc1ccc2c(Cl)ccnc2c1,303.2,THF,C1CCOC1,0.0700725,0.9158730790279694,-0.0381647063506344,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,76339,63335
Clc1ccc2c(Cl)ccnc2c1,309.1,THF,C1CCOC1,0.0744976,0.9710431306380124,-0.0127614796881957,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,76340,63336
Clc1ccc2c(Cl)ccnc2c1,313.3,THF,C1CCOC1,0.0809741,1.057193136895933,0.0241543351086514,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,76341,63337
Clc1ccc2c(Cl)ccnc2c1,318.1,THF,C1CCOC1,0.0886752,1.1603196186278588,0.0645776353361494,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,76342,63338
Clc1ccc2c(Cl)ccnc2c1,323.2,THF,C1CCOC1,0.1004632,1.3230099684677512,0.1215631164733872,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,76343,63339
Clc1ccc2c(Cl)ccnc2c1,328.3,THF,C1CCOC1,0.1190639,1.5904425885141191,0.2015179966489574,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,76344,63340
Clc1ccc2c(Cl)ccnc2c1,333.4,THF,C1CCOC1,0.1400418,1.9034895677735024,0.2795505009713383,"4,7-dichloroquinoline",86-98-6,6866.0,No,10.1021/je8007099,76345,63341
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,295.5,2-butanone,CCC(C)=O,0.00289,0.0322570915848365,-1.4913747927312508,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,76398,63394
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,310.9,2-butanone,CCC(C)=O,0.00365,0.0399487198847387,-1.398497132642892,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,76399,63395
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,315.2,2-butanone,CCC(C)=O,0.00419,0.0456201006235603,-1.3408437611415969,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,76400,63396
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.9,2-butanone,CCC(C)=O,0.0047199999999999,0.0511622775980339,-1.2910501302168238,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,76401,63397
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,326.7,2-butanone,CCC(C)=O,0.00484,0.0519164152225413,-1.2846953027796704,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,76402,63398
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,327.4,2-butanone,CCC(C)=O,0.0060999999999999,0.0654521770730123,-1.1840759033520136,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,76403,63399
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,331.8,2-butanone,CCC(C)=O,0.00561,0.0598030739919124,-1.2232764918742454,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,76404,63400
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,342.3,2-butanone,CCC(C)=O,0.00767,0.0807496834510288,-1.0928591714828149,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1007/s10953-020-00980-6,76405,63401
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,2-butanone,CCC(C)=O,0.00288501,0.0327215376745023,-1.4851662958362857,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,76406,63402
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,2-butanone,CCC(C)=O,0.00349459,0.0394011228628767,-1.4044914013672534,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,76407,63403
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,2-butanone,CCC(C)=O,0.00412466,0.0462456852674076,-1.3349287808053598,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,76408,63404
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,2-butanone,CCC(C)=O,0.00488764,0.0544758710194888,-1.2637958170535568,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,76409,63405
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,2-butanone,CCC(C)=O,0.00578435,0.0641068820473616,-1.1930953452899524,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,76410,63406
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,2-butanone,CCC(C)=O,0.00696662,0.0767923571629654,-1.114682001415365,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,76411,63407
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,2-butanone,CCC(C)=O,0.00830156,0.0910087737045559,-1.040916737483312,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,76412,63408
CP(=O)(O)O,288.38,2-butanone,CCC(C)=O,0.01469,0.1674750754438577,-0.7760498178966546,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,76413,63409
CP(=O)(O)O,293.25,2-butanone,CCC(C)=O,0.02301,0.2628904290421128,-0.5802252248098038,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,76414,63410
CP(=O)(O)O,298.25,2-butanone,CCC(C)=O,0.03865,0.445832247064203,-0.3508285221825023,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,76415,63411
CP(=O)(O)O,303.17,2-butanone,CCC(C)=O,0.07155,0.8490574385629689,-0.0710629288288903,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,76416,63412
CP(=O)(O)O,308.4,2-butanone,CCC(C)=O,0.1224,1.526003366010196,0.1835554915730176,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,76417,63413
CP(=O)(O)O,313.32,2-butanone,CCC(C)=O,0.1926,2.592880175952596,0.4137824473034824,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,76418,63414
CP(=O)(O)O,318.44,2-butanone,CCC(C)=O,0.335,5.43808672276568,0.735446129128325,Methylphosphonic acid,993-13-5,13818.0,No,10.1016/j.fluid.2015.01.009,76419,63415
c1ccc(-c2nnn[nH]2)cc1,283.15,2-butanone,CCC(C)=O,0.01557,0.178869131785847,-0.7474646010299593,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76626,63622
c1ccc(-c2nnn[nH]2)cc1,285.65,2-butanone,CCC(C)=O,0.01629,0.1866770543475696,-0.72890906064037,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76627,63623
c1ccc(-c2nnn[nH]2)cc1,288.15,2-butanone,CCC(C)=O,0.01699,0.1941902731589607,-0.7117725273589317,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76628,63624
c1ccc(-c2nnn[nH]2)cc1,290.65,2-butanone,CCC(C)=O,0.01778,0.2027417565201553,-0.6930567951715073,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76629,63625
c1ccc(-c2nnn[nH]2)cc1,293.15,2-butanone,CCC(C)=O,0.01852,0.2106917695709846,-0.6763524292695441,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76630,63626
c1ccc(-c2nnn[nH]2)cc1,295.65,2-butanone,CCC(C)=O,0.01934,0.2194437022669367,-0.6586768782957174,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76631,63627
c1ccc(-c2nnn[nH]2)cc1,298.15,2-butanone,CCC(C)=O,0.02019,0.2285449052842136,-0.6410284555455731,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76632,63628
c1ccc(-c2nnn[nH]2)cc1,300.65,2-butanone,CCC(C)=O,0.02111,0.2383887284701605,-0.6227142828199597,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76633,63629
c1ccc(-c2nnn[nH]2)cc1,303.15,2-butanone,CCC(C)=O,0.02199,0.2477494051222454,-0.6059873796375868,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76634,63630
c1ccc(-c2nnn[nH]2)cc1,305.65,2-butanone,CCC(C)=O,0.02295,0.2579435444293226,-0.5884753367722801,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76635,63631
c1ccc(-c2nnn[nH]2)cc1,308.15,2-butanone,CCC(C)=O,0.02393,0.2683622703993261,-0.5712785425610809,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76636,63632
c1ccc(-c2nnn[nH]2)cc1,310.65,2-butanone,CCC(C)=O,0.02495,0.2791326798252947,-0.5541893149375602,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76637,63633
c1ccc(-c2nnn[nH]2)cc1,313.15,2-butanone,CCC(C)=O,0.02596,0.2897550925300653,-0.5379689224453986,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76638,63634
c1ccc(-c2nnn[nH]2)cc1,315.65,2-butanone,CCC(C)=O,0.02711,0.3019407124451396,-0.5200783245450181,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76639,63635
c1ccc(-c2nnn[nH]2)cc1,318.15,2-butanone,CCC(C)=O,0.02814,0.3126484226826322,-0.5049437580018862,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,76640,63636
S=c1[nH]c2ccccc2s1,273.15,2-butanone,CCC(C)=O,0.06953,0.8559919747330934,-0.0675303069881171,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76641,63637
S=c1[nH]c2ccccc2s1,275.65,2-butanone,CCC(C)=O,0.07225,0.88924831281511,-0.0509769501351905,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76642,63638
S=c1[nH]c2ccccc2s1,278.15,2-butanone,CCC(C)=O,0.07525,0.9260911080399942,-0.0333462857018197,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76643,63639
S=c1[nH]c2ccccc2s1,280.65,2-butanone,CCC(C)=O,0.07781,0.9573054191476144,-0.0189494826106502,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76644,63640
S=c1[nH]c2ccccc2s1,283.15,2-butanone,CCC(C)=O,0.08073,0.993169769134704,-0.0029765083057496,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76645,63641
S=c1[nH]c2ccccc2s1,285.65,2-butanone,CCC(C)=O,0.08365,1.029061907729017,0.0124415024362472,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76646,63642
S=c1[nH]c2ccccc2s1,288.15,2-butanone,CCC(C)=O,0.0867,1.0665903976105469,0.0279976694616855,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76647,63643
S=c1[nH]c2ccccc2s1,290.65,2-butanone,CCC(C)=O,0.0902,1.1104035108303432,0.0454808262482387,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76648,63644
S=c1[nH]c2ccccc2s1,293.15,2-butanone,CCC(C)=O,0.09295,1.144211238385667,0.05850620906932,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76649,63645
S=c1[nH]c2ccccc2s1,295.65,2-butanone,CCC(C)=O,0.0967,1.1911859906182565,0.0759795770938815,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76650,63646
S=c1[nH]c2ccccc2s1,298.15,2-butanone,CCC(C)=O,0.09948,1.2252353178471922,0.0882195070090694,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76651,63647
S=c1[nH]c2ccccc2s1,300.65,2-butanone,CCC(C)=O,0.103,1.2693347142431193,0.1035761574621864,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76652,63648
S=c1[nH]c2ccccc2s1,303.15,2-butanone,CCC(C)=O,0.1064,1.3119858594705809,0.1179291542568728,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76653,63649
S=c1[nH]c2ccccc2s1,305.65,2-butanone,CCC(C)=O,0.1097,1.3530972662901697,0.1313290166233332,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76654,63650
S=c1[nH]c2ccccc2s1,308.15,2-butanone,CCC(C)=O,0.113,1.3944872480548414,0.1444145471967352,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76655,63651
S=c1[nH]c2ccccc2s1,310.65,2-butanone,CCC(C)=O,0.1164,1.43702490474699,0.1574642948568878,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76656,63652
S=c1[nH]c2ccccc2s1,313.15,2-butanone,CCC(C)=O,0.1202,1.4853325262598107,0.1718236914668768,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76657,63653
S=c1[nH]c2ccccc2s1,315.65,2-butanone,CCC(C)=O,0.1242,1.5366414799448738,0.1865725523116758,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76658,63654
S=c1[nH]c2ccccc2s1,318.15,2-butanone,CCC(C)=O,0.1278,1.5821608290619429,0.1992506281022236,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,76659,63655
NC(=O)Cc1ccccc1,273.75,2-butanone,CCC(C)=O,0.0069770799999999,0.0804234293957011,-1.094617411761904,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76761,63749
NC(=O)Cc1ccccc1,279.15,2-butanone,CCC(C)=O,0.00800428,0.0917242249741742,-1.0375159491371435,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76762,63750
NC(=O)Cc1ccccc1,283.65,2-butanone,CCC(C)=O,0.00931769,0.1062997842932293,-0.9734676167594434,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76763,63751
NC(=O)Cc1ccccc1,289.15,2-butanone,CCC(C)=O,0.0113336699999999,0.1286435381620412,-0.8906120237641615,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76764,63752
NC(=O)Cc1ccccc1,293.35,2-butanone,CCC(C)=O,0.01301606,0.1471841411110471,-0.8321389821113153,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76765,63753
NC(=O)Cc1ccccc1,298.95,2-butanone,CCC(C)=O,0.01558471,0.1753977939364837,-0.7559758732689346,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76766,63754
NC(=O)Cc1ccccc1,303.25,2-butanone,CCC(C)=O,0.01811677,0.20326421006341,-0.691939083439164,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76767,63755
NC(=O)Cc1ccccc1,308.85,2-butanone,CCC(C)=O,0.0217319999999999,0.242913760149214,-0.6145478833520827,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76768,63756
NC(=O)Cc1ccccc1,313.15,2-butanone,CCC(C)=O,0.02493145,0.2779812926698438,-0.5559844298503737,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76769,63757
NC(=O)Cc1ccccc1,319.15,2-butanone,CCC(C)=O,0.02965072,0.3295441395449398,-0.482086407240088,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76770,63758
NC(=O)Cc1ccccc1,324.65,2-butanone,CCC(C)=O,0.03463194,0.3840166746261523,-0.4156499174530412,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,76771,63759
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,2-butanone,CCC(C)=O,0.01551,0.179296593635747,-0.7464279612981136,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76801,63789
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,2-butanone,CCC(C)=O,0.01755,0.2020218251338068,-0.6946017096466397,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76802,63790
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,2-butanone,CCC(C)=O,0.01982,0.227190330351364,-0.6436101569593113,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76803,63791
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,2-butanone,CCC(C)=O,0.02249,0.2568953771060028,-0.5902437108968216,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76804,63792
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,2-butanone,CCC(C)=O,0.02551,0.2903422010608433,-0.5370898351437617,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76805,63793
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,2-butanone,CCC(C)=O,0.02907,0.3299041645923888,-0.4816122020415677,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76806,63794
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,2-butanone,CCC(C)=O,0.03294,0.3728463519891397,-0.4284701017854447,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76807,63795
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,2-butanone,CCC(C)=O,0.03709,0.4187688003146471,-0.3780256821888211,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76808,63796
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,2-butanone,CCC(C)=O,0.04168,0.4696269539320164,-0.3282469849972256,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,76809,63797
CC(=O)Nc1ccc(CC(=O)O)cc1,278.15,2-butanone,CCC(C)=O,0.004955,0.0566725151291122,-1.2466275129195408,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76821,63809
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,2-butanone,CCC(C)=O,0.005862,0.0666854008400134,-1.1759692339785572,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76822,63810
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,2-butanone,CCC(C)=O,0.006894,0.0779951689123524,-1.107932297049072,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76823,63811
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,2-butanone,CCC(C)=O,0.008212,0.0924523881629945,-1.034081865980042,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76824,63812
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,2-butanone,CCC(C)=O,0.009749,0.1091922647686238,-0.9618081261669016,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76825,63813
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,2-butanone,CCC(C)=O,0.0115199999999999,0.1284148588881502,-0.8913847211287674,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76826,63814
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,2-butanone,CCC(C)=O,0.01368,0.1518196484174043,-0.8186720186444121,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76827,63815
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,2-butanone,CCC(C)=O,0.01615,0.1784624365630101,-0.7484531818495944,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76828,63816
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,2-butanone,CCC(C)=O,0.0192,0.2113764638019477,-0.6749433718535405,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,76829,63817
COc1cc2c(cc1OC)C(=O)CC2,283.15,2-butanone,CCC(C)=O,0.051396,0.6127396657954634,-0.2127240046386784,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77035,63994
COc1cc2c(cc1OC)C(=O)CC2,288.15,2-butanone,CCC(C)=O,0.062345,0.7470515739418286,-0.1266494149112715,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77036,63995
COc1cc2c(cc1OC)C(=O)CC2,293.15,2-butanone,CCC(C)=O,0.074605,0.9001788994664162,-0.0456711713050069,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77037,63996
COc1cc2c(cc1OC)C(=O)CC2,298.15,2-butanone,CCC(C)=O,0.089125,1.085220161042979,0.0355178534164867,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77038,63997
COc1cc2c(cc1OC)C(=O)CC2,303.15,2-butanone,CCC(C)=O,0.105244,1.2960549437146005,0.1126234129900319,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77039,63998
COc1cc2c(cc1OC)C(=O)CC2,308.15,2-butanone,CCC(C)=O,0.125402,1.569479713876622,0.195755706650665,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77040,63999
COc1cc2c(cc1OC)C(=O)CC2,313.15,2-butanone,CCC(C)=O,0.148852,1.9013093009847053,0.2790527727224857,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77041,64000
COc1cc2c(cc1OC)C(=O)CC2,318.15,2-butanone,CCC(C)=O,0.177193,2.3253291716679487,0.3664844399442709,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77042,64001
COc1cc2c(cc1OC)C(=O)CC2,323.15,2-butanone,CCC(C)=O,0.208023,2.817728092656885,0.4498990819045697,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,77043,64002
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,281.0,2-butanone,CCC(C)=O,0.00114,0.0129431631677904,-1.8879595738652517,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,77268,64203
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,304.7,2-butanone,CCC(C)=O,0.002533,0.0279217527066476,-1.5540573236228672,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,77269,64204
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,307.3,2-butanone,CCC(C)=O,0.002777,0.0305133723153498,-1.5155097917999836,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,77270,64205
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,314.1,2-butanone,CCC(C)=O,0.0035369999999999,0.0385420062108974,-1.414065682943525,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,77271,64206
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,317.8,2-butanone,CCC(C)=O,0.004014,0.0435433886297653,-1.3610777763527333,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,77272,64207
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,319.6,2-butanone,CCC(C)=O,0.004287,0.0464046539229034,-1.3334384618657864,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,77273,64208
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,329.4,2-butanone,CCC(C)=O,0.0059039999999999,0.0631635055717483,-1.1995337746704329,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,77274,64209
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,332.8,2-butanone,CCC(C)=O,0.006612,0.0704585605741427,-1.1520662334382337,Modafinil,68693-11-8,4236.0,No,10.1021/acs.jced.3c00738,77275,64210
c1ccc2[nH]cnc2c1,283.15,2-butanone,CCC(C)=O,0.02216,0.2562911346781441,-0.5912664161604757,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77357,64283
c1ccc2[nH]cnc2c1,288.15,2-butanone,CCC(C)=O,0.02651,0.3059639525807325,-0.5143297373009494,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77358,64284
c1ccc2[nH]cnc2c1,293.15,2-butanone,CCC(C)=O,0.02998,0.3450952506910931,-0.4620610175640451,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77359,64285
c1ccc2[nH]cnc2c1,298.15,2-butanone,CCC(C)=O,0.03411,0.3916797714562283,-0.4070688572797833,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77360,64286
c1ccc2[nH]cnc2c1,303.15,2-butanone,CCC(C)=O,0.03929,0.4506303144970023,-0.3461795960655118,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77361,64287
c1ccc2[nH]cnc2c1,308.15,2-butanone,CCC(C)=O,0.0451,0.5169855113866481,-0.2865216279176631,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77362,64288
c1ccc2[nH]cnc2c1,313.15,2-butanone,CCC(C)=O,0.05214,0.5980396959120796,-0.2232699880125929,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77363,64289
c1ccc2[nH]cnc2c1,318.15,2-butanone,CCC(C)=O,0.05823,0.6676329997102874,-0.1754622051894865,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77364,64290
c1ccc2[nH]cnc2c1,323.15,2-butanone,CCC(C)=O,0.06636,0.7624778349728941,-0.1177727766223264,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,77365,64291
CC[C@H](C)[C@H](N)C(=O)O,283.15,2-butanone,CCC(C)=O,0.0002226,0.0025179869285092,-2.598946528751999,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77366,64292
CC[C@H](C)[C@H](N)C(=O)O,288.15,2-butanone,CCC(C)=O,0.0003242999999999,0.0036448515338606,-2.438320157150742,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77367,64293
CC[C@H](C)[C@H](N)C(=O)O,293.15,2-butanone,CCC(C)=O,0.000415,0.0046357115940366,-2.3338835910463582,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77368,64294
CC[C@H](C)[C@H](N)C(=O)O,298.15,2-butanone,CCC(C)=O,0.0005379,0.0059691474534229,-2.2240876927757824,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77369,64295
CC[C@H](C)[C@H](N)C(=O)O,303.15,2-butanone,CCC(C)=O,0.0006456,0.0071182736414214,-2.1476253208172693,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77370,64296
CC[C@H](C)[C@H](N)C(=O)O,308.15,2-butanone,CCC(C)=O,0.0008191,0.008973306990004,-2.0470474741431315,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77371,64297
CC[C@H](C)[C@H](N)C(=O)O,313.15,2-butanone,CCC(C)=O,0.000978,0.0106430716058783,-1.972933015934717,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77372,64298
CC[C@H](C)[C@H](N)C(=O)O,318.15,2-butanone,CCC(C)=O,0.001176,0.0127131803865728,-1.8957457907868391,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77373,64299
CC[C@H](C)[C@H](N)C(=O)O,323.15,2-butanone,CCC(C)=O,0.001455,0.0156313197834125,-1.8060043520860227,L-isoleucine,73-32-5,6306.0,No,10.1021/acs.jced.4c00455,77374,64300
Nc1ncccn1,272.65,2-butanone,CCC(C)=O,0.02012,0.2353591728091497,-0.6282688709806385,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77385,64301
Nc1ncccn1,278.25,2-butanone,CCC(C)=O,0.02495,0.2912165874634522,-0.5357838915888095,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77386,64302
Nc1ncccn1,283.55,2-butanone,CCC(C)=O,0.0317,0.3700529477632267,-0.4317361319431534,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77387,64303
Nc1ncccn1,288.15,2-butanone,CCC(C)=O,0.03612,0.4210336453768261,-0.3756831977091083,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77388,64304
Nc1ncccn1,293.15,2-butanone,CCC(C)=O,0.04177,0.4867239920101178,-0.3127172456184334,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77389,64305
Nc1ncccn1,297.85,2-butanone,CCC(C)=O,0.05125,0.599340822078364,-0.2223261407924341,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77390,64306
Nc1ncccn1,302.65,2-butanone,CCC(C)=O,0.06206,0.7294933265858581,-0.1369786766837492,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77391,64307
Nc1ncccn1,307.25,2-butanone,CCC(C)=O,0.07214,0.8519795761810259,-0.069570816099726,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77392,64308
Nc1ncccn1,312.55,2-butanone,CCC(C)=O,0.08653,1.030707667339704,0.0131355067347962,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77393,64309
Nc1ncccn1,317.35,2-butanone,CCC(C)=O,0.09881,1.1853488656234177,0.0738461884196377,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77394,64310
Nc1ncccn1,323.35,2-butanone,CCC(C)=O,0.1185,1.4415519014961324,0.1588302833025092,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,77395,64311
O=C(O)c1ccccc1,278.65,2-butanone,CCC(C)=O,0.1314,1.7207803911671506,0.2357254484856217,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77396,64312
O=C(O)c1ccccc1,284.29,2-butanone,CCC(C)=O,0.1479,1.960096928372568,0.2922775480995893,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77397,64313
O=C(O)c1ccccc1,289.86,2-butanone,CCC(C)=O,0.1657,2.2267258188994243,0.3476667447979758,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77398,64314
O=C(O)c1ccccc1,295.54,2-butanone,CCC(C)=O,0.1856,2.536225659217618,0.4041878920302835,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77399,64315
O=C(O)c1ccccc1,301.27,2-butanone,CCC(C)=O,0.2064,2.872660057248851,0.4582842358088568,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77400,64316
O=C(O)c1ccccc1,307.1,2-butanone,CCC(C)=O,0.2293,3.26092517618248,0.5133408337817693,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77401,64317
O=C(O)c1ccccc1,313.04,2-butanone,CCC(C)=O,0.2543,3.708174436149532,0.569160155589861,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77402,64318
O=C(O)c1ccccc1,319.06,2-butanone,CCC(C)=O,0.2813,4.221641457660348,0.6254813460792235,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77403,64319
O=C(O)c1ccccc1,325.2,2-butanone,CCC(C)=O,0.3106,4.819156185055454,0.6829710016713193,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,77404,64320
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,2-butanone,CCC(C)=O,0.01609,0.1873270562415001,-0.7273994915635155,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77414,64330
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,2-butanone,CCC(C)=O,0.01687,0.195938732954406,-0.7078797046605566,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77415,64331
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,2-butanone,CCC(C)=O,0.01775,0.2056590711148091,-0.6868521300729998,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77416,64332
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,2-butanone,CCC(C)=O,0.01954,0.2253856727804271,-0.6470736944574518,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77417,64333
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,2-butanone,CCC(C)=O,0.02047,0.2355792540872815,-0.6278629576545558,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77418,64334
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,2-butanone,CCC(C)=O,0.02145,0.2462840603075995,-0.6085636951217711,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77419,64335
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,2-butanone,CCC(C)=O,0.02341,0.2676561232992202,-0.5724228166009571,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77420,64336
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,2-butanone,CCC(C)=O,0.02439,0.2781766484864525,-0.5556793296248017,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77421,64337
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,2-butanone,CCC(C)=O,0.02557,0.2910430110933932,-0.536042825102745,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77422,64338
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,2-butanone,CCC(C)=O,0.02794,0.3167116331698649,-0.4993359842166849,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77423,64339
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,2-butanone,CCC(C)=O,0.02901,0.3280890484751874,-0.484008266005826,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77424,64340
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,2-butanone,CCC(C)=O,0.03023,0.3412157942953082,-0.4669708742907365,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77425,64341
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,2-butanone,CCC(C)=O,0.03273,0.3678760108503454,-0.4342985315355569,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77426,64342
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,2-butanone,CCC(C)=O,0.03388,0.379986551478739,-0.4202317737040531,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77427,64343
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,2-butanone,CCC(C)=O,0.03535,0.3956903929905058,-0.4026444938882811,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77428,64344
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,2-butanone,CCC(C)=O,0.03798,0.4235173001701465,-0.3731288445659247,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,77429,64345
On1nnc2ccccc21,278.15,2-butanone,CCC(C)=O,0.01574,0.1819979273633861,-0.7399335578378363,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77440,64356
On1nnc2ccccc21,280.65,2-butanone,CCC(C)=O,0.01694,0.1955099619811833,-0.7088311087375225,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77441,64357
On1nnc2ccccc21,283.15,2-butanone,CCC(C)=O,0.01814,0.208938918113794,-0.6799806584024269,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77442,64358
On1nnc2ccccc21,285.65,2-butanone,CCC(C)=O,0.01954,0.2246630343833248,-0.6484683796681592,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77443,64359
On1nnc2ccccc21,288.15,2-butanone,CCC(C)=O,0.02105,0.2415925952181405,-0.6169163809167317,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77444,64360
On1nnc2ccccc21,290.65,2-butanone,CCC(C)=O,0.02245,0.2572157668339914,-0.5897024135117054,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77445,64361
On1nnc2ccccc21,293.15,2-butanone,CCC(C)=O,0.02408,0.2755055213673001,-0.559869693090516,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77446,64362
On1nnc2ccccc21,295.65,2-butanone,CCC(C)=O,0.0259,0.295856649029191,-0.5289186660211106,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77447,64363
On1nnc2ccccc21,298.15,2-butanone,CCC(C)=O,0.02785,0.3177378935781388,-0.4979309879096704,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77448,64364
On1nnc2ccccc21,300.65,2-butanone,CCC(C)=O,0.02988,0.3404760052869169,-0.4679134891511227,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77449,64365
On1nnc2ccccc21,303.15,2-butanone,CCC(C)=O,0.03225,0.3671953944186759,-0.4351027746143101,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77450,64366
On1nnc2ccccc21,305.65,2-butanone,CCC(C)=O,0.03467,0.394399904322761,-0.4040631990860545,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77451,64367
On1nnc2ccccc21,308.15,2-butanone,CCC(C)=O,0.0372,0.4229281394578935,-0.373733418176053,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77452,64368
On1nnc2ccccc21,310.65,2-butanone,CCC(C)=O,0.04018,0.4566538873019988,-0.3404128410345287,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77453,64369
On1nnc2ccccc21,313.15,2-butanone,CCC(C)=O,0.04327,0.4917005390138819,-0.3082993156255873,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,77454,64370
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,2-butanone,CCC(C)=O,0.0001483,0.0016774021224858,-2.775362811787552,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77557,64463
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,2-butanone,CCC(C)=O,0.0001784,0.0020047691226519,-2.697935635279068,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77558,64464
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,2-butanone,CCC(C)=O,0.0002114,0.0023609394287771,-2.626915154846423,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77559,64465
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,2-butanone,CCC(C)=O,0.0002547,0.0028256389401028,-2.5488833330532423,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77560,64466
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,2-butanone,CCC(C)=O,0.0003011,0.0033187323419933,-2.479027772322559,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77561,64467
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,2-butanone,CCC(C)=O,0.0003579,0.003919014621102,-2.406823116248329,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77562,64468
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,2-butanone,CCC(C)=O,0.0004253,0.0046257622636742,-2.3348166911130708,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77563,64469
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,2-butanone,CCC(C)=O,0.0004902,0.0052956845434509,-2.276077893114981,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77564,64470
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,2-butanone,CCC(C)=O,0.0005661,0.0060763023337556,-2.21636062542558,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,77565,64471
Cc1cccc(C(=O)O)c1N,278.15,2-butanone,CCC(C)=O,0.06464,0.7864916281402823,-0.1043058958910816,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77577,64483
Cc1cccc(C(=O)O)c1N,283.15,2-butanone,CCC(C)=O,0.07212,0.8790134710443904,-0.0560044692317858,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77578,64484
Cc1cccc(C(=O)O)c1N,288.15,2-butanone,CCC(C)=O,0.07924,0.9669189065583644,-0.014609947748464,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77579,64485
Cc1cccc(C(=O)O)c1N,293.15,2-butanone,CCC(C)=O,0.08723,1.0670691332712663,0.0281925574053527,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77580,64486
Cc1cccc(C(=O)O)c1N,298.15,2-butanone,CCC(C)=O,0.09532,1.1686006873107344,0.0676661374039693,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77581,64487
Cc1cccc(C(=O)O)c1N,303.15,2-butanone,CCC(C)=O,0.1041,1.280329874889377,0.1073218793251116,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77582,64488
Cc1cccc(C(=O)O)c1N,308.15,2-butanone,CCC(C)=O,0.1139,1.4070214265944834,0.1483007110672236,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77583,64489
Cc1cccc(C(=O)O)c1N,313.15,2-butanone,CCC(C)=O,0.1238,1.5361038487127197,0.1864205772829427,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77584,64490
Cc1cccc(C(=O)O)c1N,318.15,2-butanone,CCC(C)=O,0.1343,1.6751143218698523,0.2240444517686755,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,77585,64491
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.2,2-butanone,CCC(C)=O,0.000179,0.002037656765635,-2.6908689691738754,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77634,64540
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.2,2-butanone,CCC(C)=O,0.000262,0.0029636409368452,-2.5281744149278174,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77635,64541
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.2,2-butanone,CCC(C)=O,0.000349,0.0039226514382363,-2.406420281005313,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77636,64542
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.2,2-butanone,CCC(C)=O,0.000491,0.0054836712656,-2.2609285881303576,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77637,64543
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.2,2-butanone,CCC(C)=O,0.000715,0.0079350327529864,-2.1004512762926315,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77638,64544
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.2,2-butanone,CCC(C)=O,0.001019,0.0112379131893581,-1.9493143270665616,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77639,64545
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.2,2-butanone,CCC(C)=O,0.001368,0.0149922563530425,-1.8241330003783915,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77640,64546
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.2,2-butanone,CCC(C)=O,0.001926,0.0209786881468196,-1.678221672882704,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77641,64547
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.2,2-butanone,CCC(C)=O,0.002566,0.0277802506574759,-1.556263839999859,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77642,64548
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.2,2-butanone,CCC(C)=O,0.003511,0.0377903666214963,-1.4226188947746912,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,77643,64549
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,289.65,2-butanone,CCC(C)=O,0.00826,0.0934043808270547,-1.0296327541296662,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,77674,64580
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,296.95,2-butanone,CCC(C)=O,0.00941,0.1055214201517627,-0.9766593725041128,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,77675,64581
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,302.95,2-butanone,CCC(C)=O,0.01035,0.1152579932702977,-0.9383289460875028,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,77676,64582
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,308.25,2-butanone,CCC(C)=O,0.01167,0.1292189888296435,-0.8886736617436467,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,77677,64583
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,315.05,2-butanone,CCC(C)=O,0.01281,0.1407196177250374,-0.8516453533411886,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,77678,64584
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,320.4,2-butanone,CCC(C)=O,0.01412,0.1541994330838626,-0.8119172229712017,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,77679,64585
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,325.45,2-butanone,CCC(C)=O,0.01508,0.1637167985858762,-0.7859067563922827,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,77680,64586
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,330.35,2-butanone,CCC(C)=O,0.01629,0.1758880779062644,-0.7547635970121025,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,77681,64587
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,n-pentanol,CCCCCO,0.00138212,0.012905733892326,-1.8892172940007728,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,77864,64730
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,n-pentanol,CCCCCO,0.0018359,0.0170744773736096,-1.7676525806028611,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,77865,64731
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,n-pentanol,CCCCCO,0.00227088,0.0210342353429034,-1.677073271257809,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,77866,64732
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,n-pentanol,CCCCCO,0.00281331,0.025956966361156,-1.5857460657081834,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,77867,64733
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,n-pentanol,CCCCCO,0.00343689,0.0315825042145776,-1.5005534372329112,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,77868,64734
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,n-pentanol,CCCCCO,0.00412064,0.0377213195997126,-1.423413122805092,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,77869,64735
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,n-pentanol,CCCCCO,0.00517883,0.0472418789703345,-1.3256728373451516,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,77870,64736
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.2,n-pentanol,CCCCCO,0.002,0.0187699585216949,-1.7265366870919685,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77890,64756
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,282.97,n-pentanol,CCCCCO,0.0031,0.0290018757329316,-1.5375739126487038,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77891,64757
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.26,n-pentanol,CCCCCO,0.0051,0.047582601628895,-1.3225518161410392,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77892,64758
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,292.64,n-pentanol,CCCCCO,0.0071,0.0661147603365699,-1.1797015720256117,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77893,64759
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,297.33,n-pentanol,CCCCCO,0.0101,0.093936661371609,-1.027164879256597,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77894,64760
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.27,n-pentanol,CCCCCO,0.0146,0.1357995308792794,-0.8671017303271826,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77895,64761
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.06,n-pentanol,CCCCCO,0.0205,0.1909901821222138,-0.718988957148799,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77896,64762
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.04,n-pentanol,CCCCCO,0.0292,0.2732337335556047,-0.5634656834947113,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77897,64763
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,316.78,n-pentanol,CCCCCO,0.0404,0.3807842564050913,-0.4193210159013713,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77898,64764
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,321.47,n-pentanol,CCCCCO,0.0555,0.5291725617230867,-0.2764026826273721,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,77899,64765
O=C(O)c1ccccc1O,278.15,n-pentanol,CCCCCO,0.1128,1.190887544936813,0.0758707531542825,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77959,64825
O=C(O)c1ccccc1O,283.15,n-pentanol,CCCCCO,0.1227,1.30416555487661,0.1153327256026437,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77960,64826
O=C(O)c1ccccc1O,288.15,n-pentanol,CCCCCO,0.1323,1.4154371506916656,0.1508905902579702,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77961,64827
O=C(O)c1ccccc1O,293.15,n-pentanol,CCCCCO,0.144,1.5546546084891406,0.1916339185791489,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77962,64828
O=C(O)c1ccccc1O,298.15,n-pentanol,CCCCCO,0.155,1.6876710734906992,0.2272878066925753,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77963,64829
O=C(O)c1ccccc1O,303.15,n-pentanol,CCCCCO,0.1663,1.826704021075877,0.2616681847763433,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77964,64830
O=C(O)c1ccccc1O,308.15,n-pentanol,CCCCCO,0.1802,2.003898902324182,0.3018758073797061,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77965,64831
O=C(O)c1ccccc1O,313.15,n-pentanol,CCCCCO,0.1919,2.155015479613216,0.3334503940728324,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77966,64832
O=C(O)c1ccccc1O,318.15,n-pentanol,CCCCCO,0.2059,2.3421797753680127,0.3696202265407295,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,77967,64833
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,n-pentanol,CCCCCO,0.008016,0.0756896030872607,-1.120963772176747,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78078,64933
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,n-pentanol,CCCCCO,0.009187,0.0864606134286833,-1.0631816875191478,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78079,64934
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,n-pentanol,CCCCCO,0.01025,0.0961388003335425,-1.0171013015101935,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78080,64935
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,n-pentanol,CCCCCO,0.01156,0.1080818359307139,-0.966247286785746,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78081,64936
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,n-pentanol,CCCCCO,0.01305,0.1216544999021116,-0.9148718222324468,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78082,64937
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,n-pentanol,CCCCCO,0.01448,0.1345515969709919,-0.8711111432991587,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78083,64938
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,n-pentanol,CCCCCO,0.01621,0.150213700766631,-0.8232904541761613,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78084,64939
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,n-pentanol,CCCCCO,0.01795,0.1658713498910665,-0.7802286209601228,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78085,64940
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,n-pentanol,CCCCCO,0.02031,0.1872665994471906,-0.7275396757443812,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,78086,64941
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,278.15,n-pentanol,CCCCCO,0.000215,0.0020142576879348,-2.695884970083653,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78087,64942
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,283.15,n-pentanol,CCCCCO,0.0002801,0.002612588819594,-2.58292893601816,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78088,64943
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,288.15,n-pentanol,CCCCCO,0.0004233,0.0039312665198331,-2.40546751222947,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78089,64944
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,293.15,n-pentanol,CCCCCO,0.0005547,0.0051291373275975,-2.2899556729717934,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78090,64945
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,298.15,n-pentanol,CCCCCO,0.0007455,0.0068641118635735,-2.163415647458762,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78091,64946
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,303.15,n-pentanol,CCCCCO,0.0009685,0.0088778168269695,-2.051693819871253,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78092,64947
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,308.15,n-pentanol,CCCCCO,0.001303,0.0118943196365738,-1.924660394865242,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78093,64948
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,313.15,n-pentanol,CCCCCO,0.001697,0.0154262367469018,-1.811740007792366,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78094,64949
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,318.15,n-pentanol,CCCCCO,0.002201,0.0199258131797092,-1.7005839458538516,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78095,64950
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,323.15,n-pentanol,CCCCCO,0.002883,0.0259973354489645,-1.5850711619950275,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,78096,64951
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,298.15,n-pentanol,CCCCCO,0.0015586999999999,0.0143632531795129,-1.842747184195396,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,78233,65060
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,303.15,n-pentanol,CCCCCO,0.001622,0.0148778982584056,-1.8274584155136488,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,78234,65061
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,308.15,n-pentanol,CCCCCO,0.0016834,0.0153726225863971,-1.813252035061096,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,78235,65062
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,313.15,n-pentanol,CCCCCO,0.00174,0.015817800908919,-1.8008538950170636,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,78236,65063
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,318.15,n-pentanol,CCCCCO,0.0017903,0.0162010477430946,-1.7904568981530196,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,78237,65064
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,323.15,n-pentanol,CCCCCO,0.00185,0.0166650351336238,-1.7781937664125187,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,78238,65065
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2nc3ccccc3[nH]2)cc1,328.15,n-pentanol,CCCCCO,0.0019095,0.017122294518994,-1.7664380369622754,(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(3‑(4‑methxyphenyl)‑1‑phenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one,,,No,10.1016/j.molliq.2018.12.081,78239,65066
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,298.15,n-pentanol,CCCCCO,0.0002566,0.0023614617953016,-2.626819076224864,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,78275,65102
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,303.15,n-pentanol,CCCCCO,0.000332,0.0030413614052707,-2.516931969533977,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,78276,65103
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,308.15,n-pentanol,CCCCCO,0.0004064999999999,0.0037073711092358,-2.430933938754249,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,78277,65104
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,313.15,n-pentanol,CCCCCO,0.000475,0.0043126128700128,-2.365259525383646,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,78278,65105
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,318.15,n-pentanol,CCCCCO,0.0005352,0.0048371290859233,-2.315412322668161,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,78279,65106
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,323.15,n-pentanol,CCCCCO,0.000592,0.0053260985923271,-2.2735907985228105,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,78280,65107
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2[nH]1,328.15,n-pentanol,CCCCCO,0.0006391,0.005723460450074,-2.2423413138710355,"(E)‑1‑(1H‑benzo[d]imidazole‑2‑yl)‑3‑(1, 3‑diphenyl‑1H‑pyrazol‑4‑yl) prop‑2‑en‑1-one",,,No,10.1016/j.molliq.2018.12.081,78281,65108
NC(=O)Cc1ccccc1,273.75,n-pentanol,CCCCCO,0.00675173,0.0639201743016667,-1.1943620494301594,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78298,65125
NC(=O)Cc1ccccc1,279.15,n-pentanol,CCCCCO,0.00807686,0.0762010567456855,-1.118039005883001,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78299,65126
NC(=O)Cc1ccccc1,283.65,n-pentanol,CCCCCO,0.00915871,0.0861553263601803,-1.0647178681018608,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78300,65127
NC(=O)Cc1ccccc1,289.15,n-pentanol,CCCCCO,0.01135211,0.1064988921180111,-0.9726549100612716,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78301,65128
NC(=O)Cc1ccccc1,293.35,n-pentanol,CCCCCO,0.01333862,0.124913746079713,-0.9033897672457164,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78302,65129
NC(=O)Cc1ccccc1,298.95,n-pentanol,CCCCCO,0.0164792499999999,0.1540357138435063,-0.8123785744430465,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78303,65130
NC(=O)Cc1ccccc1,303.25,n-pentanol,CCCCCO,0.01932099,0.1804152153621746,-0.7437268389161208,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78304,65131
NC(=O)Cc1ccccc1,308.85,n-pentanol,CCCCCO,0.0235553,0.2197818485701694,-0.6580081781151214,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78305,65132
NC(=O)Cc1ccccc1,313.15,n-pentanol,CCCCCO,0.02727715,0.2544780921392083,-0.5943495998599827,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78306,65133
NC(=O)Cc1ccccc1,319.15,n-pentanol,CCCCCO,0.03334155,0.3112797010031333,-0.5068491993617017,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78307,65134
NC(=O)Cc1ccccc1,324.65,n-pentanol,CCCCCO,0.03946974,0.3689598308523421,-0.433020913485328,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,78308,65135
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,n-pentanol,CCCCCO,0.005149,0.0484783731966928,-1.3144519623474142,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78329,65156
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,n-pentanol,CCCCCO,0.00671,0.0629916158866721,-1.2007172508077082,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78330,65157
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,n-pentanol,CCCCCO,0.008894,0.0833062074227024,-1.0793226366606112,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78331,65158
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,n-pentanol,CCCCCO,0.01139,0.1064740848825888,-0.9727560838876942,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78332,65159
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,n-pentanol,CCCCCO,0.0144999999999999,0.1353705492737912,-0.868475808908511,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78333,65160
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,n-pentanol,CCCCCO,0.01843,0.1719450967433023,-0.7646102041844457,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78334,65161
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,n-pentanol,CCCCCO,0.02328,0.2172910457135708,-0.6629581700315723,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78335,65162
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,n-pentanol,CCCCCO,0.02915,0.272475181314092,-0.5646730497514264,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78336,65163
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,n-pentanol,CCCCCO,0.03647,0.3419082641221708,-0.4660904019256008,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78337,65164
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,n-pentanol,CCCCCO,0.04436,0.4173760591482931,-0.3794724658550916,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,78338,65165
O=Cc1cc(C=O)cc(C=O)c1,283.15,n-pentanol,CCCCCO,0.001343,0.0125399543180365,-1.9017040455994645,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78500,65293
O=Cc1cc(C=O)cc(C=O)c1,288.15,n-pentanol,CCCCCO,0.001532,0.0142437701905025,-1.846375041863956,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78501,65294
O=Cc1cc(C=O)cc(C=O)c1,293.15,n-pentanol,CCCCCO,0.001845,0.0170821910611124,-1.7674564249396751,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78502,65295
O=Cc1cc(C=O)cc(C=O)c1,298.15,n-pentanol,CCCCCO,0.002157,0.0198884412850384,-1.70139925246294,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78503,65296
O=Cc1cc(C=O)cc(C=O)c1,303.15,n-pentanol,CCCCCO,0.002444,0.0224362181216269,-1.649050346494643,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78504,65297
O=Cc1cc(C=O)cc(C=O)c1,308.15,n-pentanol,CCCCCO,0.00276,0.0252312244366371,-1.5980616732568285,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78505,65298
O=Cc1cc(C=O)cc(C=O)c1,313.15,n-pentanol,CCCCCO,0.003413,0.0310786107198275,-1.507538403326664,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78506,65299
O=Cc1cc(C=O)cc(C=O)c1,318.15,n-pentanol,CCCCCO,0.004202,0.038117453075083,-1.418876125672498,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78507,65300
O=Cc1cc(C=O)cc(C=O)c1,323.15,n-pentanol,CCCCCO,0.005381,0.0486448151171888,-1.3129634428775183,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,78508,65301
COc1cc2c(cc1OC)C(=O)CC2,283.15,n-pentanol,CCCCCO,0.011549,0.1089495719932231,-0.962774471533802,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78582,65356
COc1cc2c(cc1OC)C(=O)CC2,288.15,n-pentanol,CCCCCO,0.015614,0.14724789332013,-0.831950909960131,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78583,65357
COc1cc2c(cc1OC)C(=O)CC2,293.15,n-pentanol,CCCCCO,0.021619,0.2042080143942538,-0.6899272174944612,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78584,65358
COc1cc2c(cc1OC)C(=O)CC2,298.15,n-pentanol,CCCCCO,0.027817,0.263254064654167,-0.5796249145650868,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78585,65359
COc1cc2c(cc1OC)C(=O)CC2,303.15,n-pentanol,CCCCCO,0.038557,0.3672530664431432,-0.4350345693055034,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78586,65360
COc1cc2c(cc1OC)C(=O)CC2,308.15,n-pentanol,CCCCCO,0.050886,0.4887748698700455,-0.3108911312379446,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78587,65361
COc1cc2c(cc1OC)C(=O)CC2,313.15,n-pentanol,CCCCCO,0.065922,0.640453727432026,-0.1935122424171542,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78588,65362
COc1cc2c(cc1OC)C(=O)CC2,318.15,n-pentanol,CCCCCO,0.082678,0.8141552525525759,-0.0892927709120821,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78589,65363
COc1cc2c(cc1OC)C(=O)CC2,323.15,n-pentanol,CCCCCO,0.103584,1.0389948488760423,0.0166133944192988,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,78590,65364
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,n-pentanol,CCCCCO,0.002663,0.0248997366235107,-1.6038052466215686,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78720,65475
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,n-pentanol,CCCCCO,0.003738,0.0348325745971972,-1.458014424134003,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78721,65476
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,n-pentanol,CCCCCO,0.0049819999999999,0.0462741234162154,-1.3346617994601222,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78722,65477
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,n-pentanol,CCCCCO,0.006674,0.0618153807829296,-1.2089034511561894,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78723,65478
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,n-pentanol,CCCCCO,0.009204,0.0850789917826103,-1.0701776652883883,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78724,65479
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,n-pentanol,CCCCCO,0.01218,0.1124134471418338,-0.9491817344058908,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78725,65480
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,n-pentanol,CCCCCO,0.0164349999999999,0.1516439813872453,-0.8191748217672843,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78726,65481
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,n-pentanol,CCCCCO,0.021907,0.2023307419872954,-0.6939381258247594,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78727,65482
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,n-pentanol,CCCCCO,0.028757,0.2662355990254291,-0.5747338743811387,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,78728,65483
c1ccc2[nH]cnc2c1,283.15,n-pentanol,CCCCCO,0.0983,1.0165476492345618,0.007127740391306,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78873,65610
c1ccc2[nH]cnc2c1,288.15,n-pentanol,CCCCCO,0.105,1.0890971141750097,0.0370666072763017,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78874,65611
c1ccc2[nH]cnc2c1,293.15,n-pentanol,CCCCCO,0.1089,1.1293969933850805,0.0528466272489152,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78875,65612
c1ccc2[nH]cnc2c1,298.15,n-pentanol,CCCCCO,0.1195,1.248680594408654,0.0964513624528369,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78876,65613
c1ccc2[nH]cnc2c1,303.15,n-pentanol,CCCCCO,0.1291999999999999,1.3587195688645095,0.1331298303438669,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78877,65614
c1ccc2[nH]cnc2c1,308.15,n-pentanol,CCCCCO,0.1369,1.4460098996915356,0.1601712662411463,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78878,65615
c1ccc2[nH]cnc2c1,313.15,n-pentanol,CCCCCO,0.1432,1.5167153645349238,0.1809040862512547,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78879,65616
c1ccc2[nH]cnc2c1,318.15,n-pentanol,CCCCCO,0.155,1.6569677860572265,0.219314065164308,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78880,65617
c1ccc2[nH]cnc2c1,323.15,n-pentanol,CCCCCO,0.1651,1.7780457381562194,0.2499429284977322,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,78881,65618
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,278.15,n-pentanol,CCCCCO,0.007388,0.0697156935498357,-1.1566694477999453,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,78882,65619
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,n-pentanol,CCCCCO,0.009513,0.0895581284154918,-1.0478949908781503,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,78883,65620
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,n-pentanol,CCCCCO,0.01225,0.1151302357260851,-0.938810606130657,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,78884,65621
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,n-pentanol,CCCCCO,0.01502,0.1409248922982778,-0.8510122884168148,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,78885,65622
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,n-pentanol,CCCCCO,0.01866,0.1749463780300359,-0.7570950444234416,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,78886,65623
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,n-pentanol,CCCCCO,0.02282,0.2138586433507363,-0.6698731925258394,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,78887,65624
Nc1ncccn1,272.65,n-pentanol,CCCCCO,0.01166,0.1110442878295276,-0.9545037768536484,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78897,65634
Nc1ncccn1,278.25,n-pentanol,CCCCCO,0.0147099999999999,0.1398276720444045,-0.8544068727467026,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78898,65635
Nc1ncccn1,283.55,n-pentanol,CCCCCO,0.01825,0.1732817091015955,-0.7612472771907569,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78899,65636
Nc1ncccn1,288.15,n-pentanol,CCCCCO,0.02186,0.207467217271457,-0.6830505181465861,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78900,65637
Nc1ncccn1,293.15,n-pentanol,CCCCCO,0.02643,0.2508852744340346,-0.6005248286005758,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78901,65638
Nc1ncccn1,297.85,n-pentanol,CCCCCO,0.03136,0.2979299602874627,-0.5258858212788573,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78902,65639
Nc1ncccn1,302.65,n-pentanol,CCCCCO,0.03732,0.3551955519321565,-0.4495324814728711,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78903,65640
Nc1ncccn1,307.25,n-pentanol,CCCCCO,0.0437,0.4169399517073551,-0.3799264882396598,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78904,65641
Nc1ncccn1,312.55,n-pentanol,CCCCCO,0.05211,0.4991614557584234,-0.3017589573755251,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78905,65642
Nc1ncccn1,317.35,n-pentanol,CCCCCO,0.06094,0.586636019361875,-0.2316312749220282,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78906,65643
Nc1ncccn1,323.35,n-pentanol,CCCCCO,0.07334,0.7114923930721959,-0.1478297388185303,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,78907,65644
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.15,sec-butanol,CCC(C)O,0.001,0.011068747525519,-1.9559015185548192,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79239,65928
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.17,sec-butanol,CCC(C)O,0.0016,0.0176259247397434,-1.753848088587206,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79240,65929
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.13,sec-butanol,CCC(C)O,0.0026,0.0285186208146434,-1.5448714811719615,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79241,65930
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,293.35,sec-butanol,CCC(C)O,0.0043,0.0469805350956603,-1.328082041032888,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79242,65931
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,298.44,sec-butanol,CCC(C)O,0.0065,0.0707822811409848,-1.150075445216754,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79243,65932
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.9,sec-butanol,CCC(C)O,0.0093,0.1010664213710011,-0.9953931118231352,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79244,65933
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.65,sec-butanol,CCC(C)O,0.014,0.1520741871731755,-0.8179444961351231,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79245,65934
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.44,sec-butanol,CCC(C)O,0.0207,0.2251988756705618,-0.6474337820768626,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79246,65935
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,317.25,sec-butanol,CCC(C)O,0.0301,0.3288793376705967,-0.4829634108515655,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79247,65936
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,321.9,sec-butanol,CCC(C)O,0.0428,0.4713991136659952,-0.3266112383800643,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,79248,65937
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,sec-butanol,CCC(C)O,0.009774,0.1091445310223212,-0.9619980208923874,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79377,66043
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,sec-butanol,CCC(C)O,0.01106,0.1230073273200335,-0.9100690176672972,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79378,66044
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,sec-butanol,CCC(C)O,0.01224,0.1354940949572784,-0.8680796316039786,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79379,66045
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,sec-butanol,CCC(C)O,0.01344,0.1481981788394967,-0.8291571332312986,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79380,66046
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,sec-butanol,CCC(C)O,0.01487,0.1633491787058313,-0.786883044747908,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79381,66047
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,sec-butanol,CCC(C)O,0.01667,0.1825182725735953,-0.7386936502177286,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79382,66048
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,sec-butanol,CCC(C)O,0.01813,0.1977484298917457,-0.703886956083423,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79383,66049
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,sec-butanol,CCC(C)O,0.01983,0.2154439768046636,-0.6666656430333222,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79384,66050
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,sec-butanol,CCC(C)O,0.02204,0.2386435087695256,-0.6222503741781731,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,79385,66051
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,sec-butanol,CCC(C)O,0.0158,0.1737265547879672,-0.7601337928572428,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,79553,66210
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,sec-butanol,CCC(C)O,0.017,0.1861311277306511,-0.7301809913442574,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,79554,66211
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,sec-butanol,CCC(C)O,0.0187,0.2039771619965186,-0.6904184549962559,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,79555,66212
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,sec-butanol,CCC(C)O,0.0206,0.2238998769417822,-0.6499461451146705,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,79556,66213
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,sec-butanol,CCC(C)O,0.0225,0.2436712000411948,-0.6131957978662038,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,79557,66214
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,sec-butanol,CCC(C)O,0.0035,0.0380087180624661,-1.4201167777998345,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,79558,66215
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,sec-butanol,CCC(C)O,0.00381,0.0411629416022496,-1.3854935970782996,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,79559,66216
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,sec-butanol,CCC(C)O,0.00435,0.046765361538857,-1.3300757038135065,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,79560,66217
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,sec-butanol,CCC(C)O,0.0048899999999999,0.052309973832305,-1.2814154972252565,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,79561,66218
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,sec-butanol,CCC(C)O,0.00553,0.0588669988218261,-1.2301281049784654,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,79562,66219
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,298.2,sec-butanol,CCC(C)O,0.0004799999999999,0.005196874506517,-2.2842577703399627,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,79622,66274
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.2,sec-butanol,CCC(C)O,0.0005099999999999,0.005491807778744,-2.2602846721074807,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,79623,66275
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.2,sec-butanol,CCC(C)O,0.00059,0.0063190247780756,-2.1993499416829443,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,79624,66276
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.2,sec-butanol,CCC(C)O,0.0007599999999999,0.0080963731466183,-2.091709484226756,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,79625,66277
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,sec-butanol,CCC(C)O,0.0229,0.2605351363424935,-0.5841336985040086,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79671,66323
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,sec-butanol,CCC(C)O,0.0282,0.3208752228230279,-0.4936638167364633,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79672,66324
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,sec-butanol,CCC(C)O,0.0344,0.3918383907341729,-0.406893015847127,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79673,66325
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,sec-butanol,CCC(C)O,0.0413,0.4710399150611049,-0.3269422899914893,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79674,66326
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,sec-butanol,CCC(C)O,0.0507,0.5809939092429492,-0.2358284204427895,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79675,66327
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,sec-butanol,CCC(C)O,0.0597,0.6870801891184117,-0.1629925734800378,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79676,66328
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,sec-butanol,CCC(C)O,0.0709,0.821587483056076,-0.0853461858677956,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79677,66329
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,sec-butanol,CCC(C)O,0.0813,0.9477331241002028,-0.0233139401385755,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79678,66330
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,sec-butanol,CCC(C)O,0.0947,1.1139623363215745,0.0468705073509712,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,79679,66331
O=Cc1cc(C=O)cc(C=O)c1,283.15,sec-butanol,CCC(C)O,0.000294,0.0032346018487376,-2.490179169566509,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79741,66370
O=Cc1cc(C=O)cc(C=O)c1,288.15,sec-butanol,CCC(C)O,0.000394,0.0043098063161878,-2.365542246707235,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79742,66371
O=Cc1cc(C=O)cc(C=O)c1,293.15,sec-butanol,CCC(C)O,0.000601,0.0065418813421786,-2.184297337451087,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79743,66372
O=Cc1cc(C=O)cc(C=O)c1,298.15,sec-butanol,CCC(C)O,0.000789,0.0085451428705276,-2.0682806716953728,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79744,66373
O=Cc1cc(C=O)cc(C=O)c1,303.15,sec-butanol,CCC(C)O,0.001009,0.010874257921475,-1.9636003703829603,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79745,66374
O=Cc1cc(C=O)cc(C=O)c1,308.15,sec-butanol,CCC(C)O,0.001285,0.0137794151724504,-1.8607692144144183,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79746,66375
O=Cc1cc(C=O)cc(C=O)c1,313.15,sec-butanol,CCC(C)O,0.001553,0.0165637813144795,-1.7808405119623285,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79747,66376
O=Cc1cc(C=O)cc(C=O)c1,318.15,sec-butanol,CCC(C)O,0.002062,0.0218798443531368,-1.6599557717725295,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79748,66377
O=Cc1cc(C=O)cc(C=O)c1,323.15,sec-butanol,CCC(C)O,0.00254,0.0268065720247021,-1.5717587192487978,"1,3,5-triformylbenzene",3163-76-6,2747968.0,No,10.1021/acs.jced.0c00776,79749,66378
COc1cc2c(cc1OC)C(=O)CC2,283.15,sec-butanol,CCC(C)O,0.010543,0.1171960784713004,-0.9310869201162936,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79843,66452
COc1cc2c(cc1OC)C(=O)CC2,288.15,sec-butanol,CCC(C)O,0.014686,0.1629743494075917,-0.7878807439847033,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79844,66453
COc1cc2c(cc1OC)C(=O)CC2,293.15,sec-butanol,CCC(C)O,0.019931,0.2212277170876884,-0.6551604622491704,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79845,66454
COc1cc2c(cc1OC)C(=O)CC2,298.15,sec-butanol,CCC(C)O,0.027221,0.3028233924375896,-0.5188105795875354,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79846,66455
COc1cc2c(cc1OC)C(=O)CC2,303.15,sec-butanol,CCC(C)O,0.035695,0.398531823839272,-0.3995369932993484,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79847,66456
COc1cc2c(cc1OC)C(=O)CC2,308.15,sec-butanol,CCC(C)O,0.04613,0.5179209696799691,-0.2857365048308565,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79848,66457
COc1cc2c(cc1OC)C(=O)CC2,313.15,sec-butanol,CCC(C)O,0.061207,0.6942954186628879,-0.1584557004441407,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79849,66458
COc1cc2c(cc1OC)C(=O)CC2,318.15,sec-butanol,CCC(C)O,0.076559,0.8779023805787336,-0.0565537733114475,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79850,66459
COc1cc2c(cc1OC)C(=O)CC2,323.15,sec-butanol,CCC(C)O,0.094327,1.096396535028476,0.0399676543570716,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,79851,66460
O=C(O)COc1ccc(Cl)cc1,283.15,sec-butanol,CCC(C)O,0.02238,0.2517884493059167,-0.5989641968562877,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79901,66505
O=C(O)COc1ccc(Cl)cc1,288.15,sec-butanol,CCC(C)O,0.02792,0.3140536113720935,-0.5029962081826764,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79902,66506
O=C(O)COc1ccc(Cl)cc1,293.15,sec-butanol,CCC(C)O,0.03404,0.3833518025425535,-0.4164024903249401,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79903,66507
O=C(O)COc1ccc(Cl)cc1,298.15,sec-butanol,CCC(C)O,0.04125,0.465605506024809,-0.3319818925719717,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79904,66508
O=C(O)COc1ccc(Cl)cc1,303.15,sec-butanol,CCC(C)O,0.05055,0.5732170504941443,-0.241680899877295,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79905,66509
O=C(O)COc1ccc(Cl)cc1,308.15,sec-butanol,CCC(C)O,0.06171,0.7043486544416186,-0.1522123107192898,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79906,66510
O=C(O)COc1ccc(Cl)cc1,313.15,sec-butanol,CCC(C)O,0.07448,0.8569725451158424,-0.0670330913739849,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79907,66511
O=C(O)COc1ccc(Cl)cc1,318.15,sec-butanol,CCC(C)O,0.08885,1.0325870643195263,0.013926680143861,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79908,66512
O=C(O)COc1ccc(Cl)cc1,323.15,sec-butanol,CCC(C)O,0.107,1.2613493031973322,0.1008353716199543,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,79909,66513
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,283.15,sec-butanol,CCC(C)O,0.001022,0.0112522862142714,-1.9487592296086969,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79989,66570
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,288.15,sec-butanol,CCC(C)O,0.001154,0.0126327429655449,-1.8985023402236532,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79990,66571
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,293.15,sec-butanol,CCC(C)O,0.0013059999999999,0.0142258372978679,-1.84692216267333,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79991,66572
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,298.15,sec-butanol,CCC(C)O,0.00145,0.0157143968914165,-1.8037022822732556,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79992,66573
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,303.15,sec-butanol,CCC(C)O,0.0016309999999999,0.0175886664331127,-1.7547670873586678,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79993,66574
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,308.15,sec-butanol,CCC(C)O,0.001819,0.0195160818439029,-1.7096073692705271,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79994,66575
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,313.15,sec-butanol,CCC(C)O,0.002023,0.0215868065247473,-1.6658116008923751,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79995,66576
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,318.15,sec-butanol,CCC(C)O,0.002274,0.024134499568517,-1.6173617018954165,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79996,66577
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,323.15,sec-butanol,CCC(C)O,0.002525,0.0266478647611567,-1.5743375843709329,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79997,66578
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,328.15,sec-butanol,CCC(C)O,0.002865,0.0300667740397042,-1.5219131662430938,Salbutamol,18559-94-9,2083.0,Yes,10.1021/acs.jced.2c00255,79998,66579
c1ccc2[nH]cnc2c1,283.15,sec-butanol,CCC(C)O,0.08812,1.0628759899745797,0.0264825965915304,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80142,66705
c1ccc2[nH]cnc2c1,288.15,sec-butanol,CCC(C)O,0.09725,1.1779110573179516,0.0711124986222761,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80143,66706
c1ccc2[nH]cnc2c1,293.15,sec-butanol,CCC(C)O,0.1052,1.278959715927478,0.1068568654904373,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80144,66707
c1ccc2[nH]cnc2c1,298.15,sec-butanol,CCC(C)O,0.1095999999999999,1.332063518407278,0.1245249343208202,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80145,66708
c1ccc2[nH]cnc2c1,303.15,sec-butanol,CCC(C)O,0.1174,1.4321028625446737,0.1559742128260088,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80146,66709
c1ccc2[nH]cnc2c1,308.15,sec-butanol,CCC(C)O,0.127,1.557968626670538,0.1925587078929952,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80147,66710
c1ccc2[nH]cnc2c1,313.15,sec-butanol,CCC(C)O,0.1367,1.6862416897848402,0.2269198223748573,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80148,66711
c1ccc2[nH]cnc2c1,318.15,sec-butanol,CCC(C)O,0.1513,1.8877472807789468,0.2759438533574649,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80149,66712
c1ccc2[nH]cnc2c1,323.15,sec-butanol,CCC(C)O,0.1616999999999999,2.030549619423585,0.3076136065709758,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,80150,66713
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,278.15,sec-butanol,CCC(C)O,0.003435,0.0381140483585194,-1.4189149193362511,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,80151,66714
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,sec-butanol,CCC(C)O,0.00491,0.054270638221932,-1.2654350710935751,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,80152,66715
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,sec-butanol,CCC(C)O,0.006825,0.0751393203366969,-1.1241327376111627,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,80153,66716
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,sec-butanol,CCC(C)O,0.009193,0.1009334911180004,-0.995964704978582,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,80154,66717
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,sec-butanol,CCC(C)O,0.01224,0.1341002273586698,-0.8725704858282519,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,80155,66718
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,sec-butanol,CCC(C)O,0.01603,0.1753968154084534,-0.755978296164342,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,80156,66719
NC1=NCCC2(CCCCC2)S1,293.15,n-hexane,CCCCCC,3.81e-05,0.0002915284086317,-3.535319118054638,1-thia-3-aza-spiro[5.5]undec-2-en-2-ylamine,,90671451.0,No,10.1007/s10953-013-0089-4,80459,66952
NC1=NCCC2(CCCCC2)S1,298.15,n-hexane,CCCCCC,5.62e-05,0.0004270769618775,-3.3694938554037366,1-thia-3-aza-spiro[5.5]undec-2-en-2-ylamine,,90671451.0,No,10.1007/s10953-013-0089-4,80460,66953
NC1=NCCC2(CCCCC2)S1,303.15,n-hexane,CCCCCC,7.2e-05,0.0005433434443372,-3.2649255685138203,1-thia-3-aza-spiro[5.5]undec-2-en-2-ylamine,,90671451.0,No,10.1007/s10953-013-0089-4,80461,66954
NC1=NCCC2(CCCCC2)S1,310.15,n-hexane,CCCCCC,0.0001047,0.000782288512862,-3.1066330468947814,1-thia-3-aza-spiro[5.5]undec-2-en-2-ylamine,,90671451.0,No,10.1007/s10953-013-0089-4,80462,66955
NC1=NCCC2(CCCCC2)S1,315.15,n-hexane,CCCCCC,0.0001293,0.0009591087652523,-3.018132139992544,1-thia-3-aza-spiro[5.5]undec-2-en-2-ylamine,,90671451.0,No,10.1007/s10953-013-0089-4,80463,66956
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,268.15,n-hexane,CCCCCC,0.0374,0.3076738765108549,-0.5119093765793665,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80679,67171
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,273.15,n-hexane,CCCCCC,0.0417,0.3422587549229876,-0.4656454338700496,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80680,67172
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,278.15,n-hexane,CCCCCC,0.0464,0.3801077749913706,-0.4200932469417138,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80681,67173
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,283.15,n-hexane,CCCCCC,0.048,0.3910315779866218,-0.4077881694798938,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80682,67174
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,288.15,n-hexane,CCCCCC,0.0546,0.4449080043286952,-0.3517297808005888,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80683,67175
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,293.15,n-hexane,CCCCCC,0.0608999999999999,0.4961863484982195,-0.3043551885794303,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80684,67176
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,298.15,n-hexane,CCCCCC,0.0699,0.5710747421763815,-0.2433070476377109,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80685,67177
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,303.15,n-hexane,CCCCCC,0.078,0.6383727591215256,-0.1949256536366802,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80686,67178
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,308.15,n-hexane,CCCCCC,0.0891,0.732871655724679,-0.1349720745961712,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80687,67179
C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C,313.15,n-hexane,CCCCCC,0.1027,0.8513628978508265,-0.0698852801745662,"N-(4-((2,6-Diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylaniline",,6914258.0,No,10.1016/j.molliq.2019.111541,80688,67180
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,288.15,n-hexane,CCCCCC,6.2e-06,4.7762555637232494e-05,-4.320912443406042,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,80852,67344
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,293.15,n-hexane,CCCCCC,7.4e-06,5.662057726932626e-05,-4.247025707143206,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,80853,67345
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,298.15,n-hexane,CCCCCC,9.5e-06,7.218935344025109e-05,-4.141526847902529,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,80854,67346
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,303.15,n-hexane,CCCCCC,1.19e-05,8.979719984987763e-05,-4.046737205745916,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,80855,67347
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,308.15,n-hexane,CCCCCC,1.44e-05,0.0001078921057593,-3.967010330577122,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,80856,67348
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,313.15,n-hexane,CCCCCC,1.79e-05,0.0001331504838369,-3.875657251100168,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,80857,67349
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,318.15,n-hexane,CCCCCC,2.11e-05,0.0001558060910082,-3.807415568232349,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,80858,67350
Nc1ccccn1,273.15,n-hexane,CCCCCC,0.004879,0.0385633652843428,-1.413825073818809,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80943,67412
Nc1ccccn1,278.15,n-hexane,CCCCCC,0.006306,0.0495742684034822,-1.3047436862134325,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80944,67413
Nc1ccccn1,283.15,n-hexane,CCCCCC,0.008412,0.0657923718400505,-1.181824456839198,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80945,67414
Nc1ccccn1,288.15,n-hexane,CCCCCC,0.01008,0.0784428940257516,-1.10544639210485,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80946,67415
Nc1ccccn1,293.15,n-hexane,CCCCCC,0.01274,0.0987363903221191,-1.0055227540846934,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80947,67416
Nc1ccccn1,298.15,n-hexane,CCCCCC,0.01568,0.1210473175836108,-0.9170448301094326,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80948,67417
Nc1ccccn1,303.15,n-hexane,CCCCCC,0.02016,0.1552551545258375,-0.8089539721821918,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80949,67418
Nc1ccccn1,308.15,n-hexane,CCCCCC,0.02751,0.2119465587642796,-0.6737736303900131,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80950,67419
Nc1ccccn1,313.15,n-hexane,CCCCCC,0.03588,0.2768237109444684,-0.5577967137408563,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,80951,67420
O=[N+]([O-])n1cccn1,293.15,n-hexane,CCCCCC,0.001966,0.0150722308128983,-1.8218224638080616,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,80957,67426
O=[N+]([O-])n1cccn1,298.15,n-hexane,CCCCCC,0.002456,0.0187086186544956,-1.727958277325041,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,80958,67427
O=[N+]([O-])n1cccn1,303.15,n-hexane,CCCCCC,0.003243,0.0245509509765847,-1.609931680898069,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,80959,67428
O=[N+]([O-])n1cccn1,308.15,n-hexane,CCCCCC,0.0041589999999999,0.0312910287105077,-1.5045801589390375,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,80960,67429
O=[N+]([O-])n1cccn1,313.15,n-hexane,CCCCCC,0.00547,0.0409120632555429,-1.3881486178396398,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,80961,67430
O=[N+]([O-])n1cccn1,318.15,n-hexane,CCCCCC,0.007149,0.0531684539893992,-1.2743459677398834,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,80962,67431
O=[N+]([O-])n1cccn1,323.15,n-hexane,CCCCCC,0.009268,0.0685607476587946,-1.1639244550533765,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,80963,67432
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,278.15,n-hexane,CCCCCC,0.0003286,0.002567824313202,-2.590434693382383,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,81044,67504
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,n-hexane,CCCCCC,0.0004953,0.0038431826831556,-2.415308971143052,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,81045,67505
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,n-hexane,CCCCCC,0.0005943,0.0045809661498649,-2.339042917344452,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,81046,67506
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,n-hexane,CCCCCC,0.0008111,0.0062110662253449,-2.206833840075244,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,81047,67507
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,n-hexane,CCCCCC,0.001124,0.0085506701563005,-2.067999846233494,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,81048,67508
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,n-hexane,CCCCCC,0.001563,0.0118126946000111,-1.9276510239417384,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,81049,67509
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,308.15,n-hexane,CCCCCC,0.001961,0.0147214641170868,-1.832048995273578,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,81050,67510
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,313.15,n-hexane,CCCCCC,0.002454,0.0182988404655516,-1.7375764291420943,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,81051,67511
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,283.2,n-hexane,CCCCCC,3.8809e-06,3.0107439975301663e-05,-4.521326170819584,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,81052,67512
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,288.2,n-hexane,CCCCCC,4.0303e-06,3.105078460098094e-05,-4.507927421459336,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,81053,67513
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,293.2,n-hexane,CCCCCC,4.0863e-06,3.126354946636873e-05,-4.504961716459268,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,81054,67514
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,299.2,n-hexane,CCCCCC,4.4783e-06,3.397509532393023e-05,-4.468839316093663,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,81055,67515
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,303.2,n-hexane,CCCCCC,4.7583e-06,3.589564122454706e-05,-4.444958284208717,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,81056,67516
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,308.2,n-hexane,CCCCCC,5.3556e-06,4.011496721731073e-05,-4.396693558374782,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,81057,67517
CC(C)(C)c1ccc(C(=O)O)cc1,293.15,n-hexane,CCCCCC,0.0244,0.1913627458584224,-0.7181426059682026,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81090,67542
CC(C)(C)c1ccc(C(=O)O)cc1,298.15,n-hexane,CCCCCC,0.0294,0.2301719857122524,-0.6379475355756623,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81091,67543
CC(C)(C)c1ccc(C(=O)O)cc1,303.15,n-hexane,CCCCCC,0.0345,0.2696357552868397,-0.5692225183156706,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81092,67544
CC(C)(C)c1ccc(C(=O)O)cc1,308.15,n-hexane,CCCCCC,0.0399,0.3113704178175469,-0.5067226505632559,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81093,67545
CC(C)(C)c1ccc(C(=O)O)cc1,313.15,n-hexane,CCCCCC,0.0453,0.3529500302285761,-0.4522867765729348,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81094,67546
CC(C)(C)c1ccc(C(=O)O)cc1,318.15,n-hexane,CCCCCC,0.0508,0.3951834928983071,-0.4032012045016699,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81095,67547
CC(C)(C)c1ccc(C(=O)O)cc1,323.15,n-hexane,CCCCCC,0.0554,0.4298406991596312,-0.3666924660348331,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81096,67548
CC(C)(C)c1ccc(C(=O)O)cc1,328.15,n-hexane,CCCCCC,0.0619,0.4799334484707356,-0.3188189813031433,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81097,67549
CC(C)(C)c1ccc(C(=O)O)cc1,333.15,n-hexane,CCCCCC,0.0663,0.5129039493068056,-0.2899639568992499,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,81098,67550
CCc1ccc(N=C2SCC3CCCN2C3)cc1,293.15,n-hexane,CCCCCC,0.000225,0.0017219463044505,-2.76398039530072,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,81109,67561
CCc1ccc(N=C2SCC3CCCN2C3)cc1,298.15,n-hexane,CCCCCC,0.000289,0.0021966901011616,-2.658231207006885,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,81110,67562
CCc1ccc(N=C2SCC3CCCN2C3)cc1,303.15,n-hexane,CCCCCC,0.000382,0.0028836328202198,-2.5400600401746694,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,81111,67563
CCc1ccc(N=C2SCC3CCCN2C3)cc1,310.15,n-hexane,CCCCCC,0.000537,0.0040140461645267,-2.396417637109136,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,81112,67564
CCc1ccc(N=C2SCC3CCCN2C3)cc1,315.15,n-hexane,CCCCCC,0.000673,0.0049948289477636,-2.301479379973405,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,81113,67565
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,n-hexane,CCCCCC,1e-05,7.651449254635042e-05,-4.116256297698705,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,81148,67600
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,n-hexane,CCCCCC,2e-05,0.0001519791819865,-3.8182158973680735,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,81149,67601
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,n-hexane,CCCCCC,2e-05,0.0001509208860869,-3.821250653633052,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,81150,67602
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,n-hexane,CCCCCC,4e-05,0.0002997079664105,-3.523301713103256,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,81151,67603
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,n-hexane,CCCCCC,6e-05,0.0004463332619284,-3.3503407471865447,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,81152,67604
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,n-hexane,CCCCCC,8e-05,0.0005907687913601,-3.228582455299976,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,81153,67605
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,n-hexane,CCCCCC,0.00012,0.0008795875528735,-3.055720925009958,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,81154,67606
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,263.15,n-hexane,CCCCCC,0.0303,0.2491122913341113,-0.6036048436120833,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,81257,67689
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,268.15,n-hexane,CCCCCC,0.0406,0.335112940053096,-0.4748088019911911,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,81258,67690
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,273.15,n-hexane,CCCCCC,0.0547,0.4551323104485789,-0.3418623322557916,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,81259,67691
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,278.15,n-hexane,CCCCCC,0.0803,0.6820628159016249,-0.1661756263065959,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,81260,67692
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,283.15,n-hexane,CCCCCC,0.1159,1.0166924229441028,0.0071895869230018,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,81261,67693
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,288.15,n-hexane,CCCCCC,0.1556,1.4195625792050668,0.1521545424796203,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,81262,67694
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,293.15,n-hexane,CCCCCC,0.2104,2.0388156338981527,0.3093779551548821,Dexibuprofen,51146-56-6,39912.0,Yes,10.1021/je101165m,81263,67695
c1ccc(NC2=NCCC3(CCCCC3)S2)cc1,293.15,n-hexane,CCCCCC,0.00115,0.0088092092417919,-2.055063074259853,Phenyl-(1-thia-3-aza-spiro[5.5]undec-2-en-2-yl)- amine,,90671463.0,No,10.1021/je300143a,81334,67746
c1ccc(NC2=NCCC3(CCCCC3)S2)cc1,298.15,n-hexane,CCCCCC,0.0013,0.0098913079565341,-2.0047462765780457,Phenyl-(1-thia-3-aza-spiro[5.5]undec-2-en-2-yl)- amine,,90671463.0,No,10.1021/je300143a,81335,67747
c1ccc(NC2=NCCC3(CCCCC3)S2)cc1,303.15,n-hexane,CCCCCC,0.00148,0.0111844752308656,-1.9513843879362212,Phenyl-(1-thia-3-aza-spiro[5.5]undec-2-en-2-yl)- amine,,90671463.0,No,10.1021/je300143a,81336,67748
c1ccc(NC2=NCCC3(CCCCC3)S2)cc1,310.15,n-hexane,CCCCCC,0.0019,0.014221792693453,-1.8470456562220887,Phenyl-(1-thia-3-aza-spiro[5.5]undec-2-en-2-yl)- amine,,90671463.0,No,10.1021/je300143a,81337,67749
c1ccc(NC2=NCCC3(CCCCC3)S2)cc1,315.15,n-hexane,CCCCCC,0.00215,0.0159803532571937,-1.7964136245242652,Phenyl-(1-thia-3-aza-spiro[5.5]undec-2-en-2-yl)- amine,,90671463.0,No,10.1021/je300143a,81338,67750
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,288.2,n-hexane,CCCCCC,1.6116e-06,1.2416277554401431e-05,-4.906008587725894,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81395,67807
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,293.2,n-hexane,CCCCCC,2.1536e-06,1.647677605740768e-05,-4.783127760930695,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81396,67808
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,298.2,n-hexane,CCCCCC,2.8293e-06,2.1495029638762483e-05,-4.667661951712728,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81397,67809
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,303.2,n-hexane,CCCCCC,3.4207e-06,2.5805026100650088e-05,-4.58829569732402,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81398,67810
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,308.2,n-hexane,CCCCCC,3.9185e-06,2.935063730332376e-05,-4.532382464286489,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81399,67811
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,313.2,n-hexane,CCCCCC,4.4732e-06,3.326612580586628e-05,-4.477997774397339,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81400,67812
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,318.2,n-hexane,CCCCCC,4.9778e-06,3.675234596040148e-05,-4.434714933990959,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81401,67813
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,323.2,n-hexane,CCCCCC,5.4058e-06,3.962310083079503e-05,-4.402051540382325,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81402,67814
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,328.2,n-hexane,CCCCCC,5.8935e-06,4.288244222383122e-05,-4.367720488843967,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,81403,67815
COc1c(Cl)cccc1NS(=O)(=O)c1ccc(N)cc1,298.0,n-hexane,CCCCCC,3.12e-06,2.3710249190417255e-05,-4.625063881641616,4-amino-N-(2-methoxy-3-chlorophenyl)-benzenesulfonamide,,,No,10.1021/je500918t,81423,67820
O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1,298.0,n-hexane,CCCCCC,1.37e-06,1.0411212995343374e-05,-4.982498668520701,N-(4-chlorophenyl)-benzene-sulfonamide,4750-28-1,20865.0,No,10.1021/je500918t,81435,67832
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.65,ethylene glycol,OCCO,0.01,0.1828387958544508,-0.7379316475636819,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81580,67977
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.15,ethylene glycol,OCCO,0.0125,0.2284611487768009,-0.6411876437623456,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81581,67978
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,287.95,ethylene glycol,OCCO,0.017,0.3112062160144523,-0.5069517370235593,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81582,67979
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,293.0,ethylene glycol,OCCO,0.021,0.3847672593412354,-0.4148018900967616,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81583,67980
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,297.95,ethylene glycol,OCCO,0.0267,0.4905213381504424,-0.3093420956450405,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81584,67981
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.95,ethylene glycol,OCCO,0.0348,0.6426417660122966,-0.1920310525796612,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81585,67982
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.65,ethylene glycol,OCCO,0.0437,0.8120580607574204,-0.0904129183387384,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81586,67983
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.1,ethylene glycol,OCCO,0.0539,1.0095090178900985,0.0041102028263797,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81587,67984
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,316.85,ethylene glycol,OCCO,0.0661,1.2503472197869174,0.0970306327661778,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81588,67985
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,322.25,ethylene glycol,OCCO,0.0877,1.6922936550460832,0.2284757261382312,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,81589,67986
O=C(O)c1ccccc1,291.65,ethylene glycol,OCCO,0.0449,0.8439785040167948,-0.0736686146371127,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81699,68071
O=C(O)c1ccccc1,298.15,ethylene glycol,OCCO,0.0539,1.01864491551206,0.0080228217802516,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81700,68072
O=C(O)c1ccccc1,300.95,ethylene glycol,OCCO,0.0604,1.1472445896497157,0.059656018259646,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81701,68073
O=C(O)c1ccccc1,303.15,ethylene glycol,OCCO,0.0689,1.3189193563066115,0.1202182419589964,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81702,68074
O=C(O)c1ccccc1,306.65,ethylene glycol,OCCO,0.0823,1.5946940168780388,0.2026773648041818,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81703,68075
O=C(O)c1ccccc1,310.15,ethylene glycol,OCCO,0.097,1.9058418101264567,0.2800868502161193,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81704,68076
O=C(O)c1ccccc1,314.15,ethylene glycol,OCCO,0.1117,2.225250724063921,0.3473789510216143,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81705,68077
O=C(O)c1ccccc1,320.15,ethylene glycol,OCCO,0.1398,2.864914229285463,0.4571116244515329,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81706,68078
O=C(O)c1ccccc1,324.15,ethylene glycol,OCCO,0.1554,3.2350363736490886,0.5098791680916677,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81707,68079
O=C(O)c1ccccc1,330.65,ethylene glycol,OCCO,0.1851,3.97692612535844,0.5995475236872206,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,81708,68080
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,ethylene glycol,OCCO,0.0038599999999999,0.0692773200650102,-1.159408920983341,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,81816,68166
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,ethylene glycol,OCCO,0.00444,0.0794791317284742,-1.0997468859959438,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,81817,68167
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,ethylene glycol,OCCO,0.00515,0.0919594141091485,-1.036403804366377,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,81818,68168
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,ethylene glycol,OCCO,0.00597,0.1063471678567921,-0.9732740713517074,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,81819,68169
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,ethylene glycol,OCCO,0.0067,0.1190544070351357,-0.9242545236894564,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,81820,68170
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,ethylene glycol,OCCO,0.0013,0.0232719329149726,-1.6331675436817252,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,81821,68171
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,ethylene glycol,OCCO,0.00158,0.0282020967286167,-1.5497186021835627,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,81822,68172
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,ethylene glycol,OCCO,0.0019,0.0338163022247754,-1.4708738837629696,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,81823,68173
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,ethylene glycol,OCCO,0.00229,0.0406426714422482,-1.3910177536154618,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,81824,68174
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,ethylene glycol,OCCO,0.00268,0.047429808891028,-1.3239486252477524,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,81825,68175
COc1cccc(C(=O)O)c1OC,278.15,ethylene glycol,OCCO,0.0467999999999999,0.8888906001623548,-0.0511516863519849,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81932,68267
COc1cccc(C(=O)O)c1OC,283.15,ethylene glycol,OCCO,0.05295,1.0090960439161576,0.0039325035587539,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81933,68268
COc1cccc(C(=O)O)c1OC,288.15,ethylene glycol,OCCO,0.0616,1.1810949473725734,0.0722848116376507,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81934,68269
COc1cccc(C(=O)O)c1OC,293.15,ethylene glycol,OCCO,0.07081,1.3668561831240769,0.135722821691905,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81935,68270
COc1cccc(C(=O)O)c1OC,298.15,ethylene glycol,OCCO,0.0801,1.556908165196092,0.1922629963029771,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81936,68271
COc1cccc(C(=O)O)c1OC,303.15,ethylene glycol,OCCO,0.09199,1.8056989025111647,0.2566453340839441,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81937,68272
COc1cccc(C(=O)O)c1OC,308.15,ethylene glycol,OCCO,0.1038,2.0577185632959782,0.3133859754965264,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81938,68273
COc1cccc(C(=O)O)c1OC,313.15,ethylene glycol,OCCO,0.1197,2.408055489425906,0.3816664902576375,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81939,68274
COc1cccc(C(=O)O)c1OC,318.15,ethylene glycol,OCCO,0.1372,2.8069212542667468,0.4482302290515641,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81940,68275
COc1cccc(C(=O)O)c1OC,323.15,ethylene glycol,OCCO,0.1543,3.210172308013207,0.5065283440593733,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,81941,68276
Nc1cc(-c2ccncc2)c[nH]c1=O,278.15,ethylene glycol,OCCO,1.953e-05,0.0003535877572154,-3.4515027806097787,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82053,68383
Nc1cc(-c2ccncc2)c[nH]c1=O,283.15,ethylene glycol,OCCO,2.333e-05,0.0004210797132657,-3.375635681469696,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82054,68384
Nc1cc(-c2ccncc2)c[nH]c1=O,288.15,ethylene glycol,OCCO,2.735e-05,0.0004921089995562,-3.3079386926333383,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82055,68385
Nc1cc(-c2ccncc2)c[nH]c1=O,293.15,ethylene glycol,OCCO,3.257e-05,0.0005842041776879,-3.233435341678901,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82056,68386
Nc1cc(-c2ccncc2)c[nH]c1=O,298.15,ethylene glycol,OCCO,3.826e-05,0.0006841206208685,-3.164867318807348,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82057,68387
Nc1cc(-c2ccncc2)c[nH]c1=O,303.15,ethylene glycol,OCCO,4.354e-05,0.0007760731905618,-3.110097319001835,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82058,68388
Nc1cc(-c2ccncc2)c[nH]c1=O,308.15,ethylene glycol,OCCO,4.953e-05,0.0008800014762069,-3.055516599318016,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82059,68389
Nc1cc(-c2ccncc2)c[nH]c1=O,313.15,ethylene glycol,OCCO,5.623e-05,0.0009958537114575,-3.00180445371777,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82060,68390
Nc1cc(-c2ccncc2)c[nH]c1=O,318.15,ethylene glycol,OCCO,6.364e-05,0.0011234249490397,-2.949455935533795,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82061,68391
Nc1cc(-c2ccncc2)c[nH]c1=O,323.15,ethylene glycol,OCCO,7.177e-05,0.0012628531889464,-2.898647134746664,Amrinone,60719-84-8,3698.0,Yes,10.1021/acs.jced.0c00393,82062,68392
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,ethylene glycol,OCCO,0.005701,0.1034840663874215,-0.9851265140981258,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82113,68443
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,ethylene glycol,OCCO,0.00624,0.112978336628255,-0.9470048236383536,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82114,68444
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,ethylene glycol,OCCO,0.008161,0.1475825300371063,-0.8309650487292712,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82115,68445
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,ethylene glycol,OCCO,0.009745,0.1759567365656482,-0.7545941013932542,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82116,68446
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,ethylene glycol,OCCO,0.01232,0.2223257647708196,-0.6530102050949449,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82117,68447
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,ethylene glycol,OCCO,0.01479,0.2667060848967638,-0.5739670757726608,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82118,68448
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,ethylene glycol,OCCO,0.01806,0.3257135574999933,-0.4871641639868805,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82119,68449
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,ethylene glycol,OCCO,0.02082,0.3753223656122191,-0.4255955550312107,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82120,68450
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,ethylene glycol,OCCO,0.02391,0.4309912579869093,-0.3655315387639783,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82121,68451
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,ethylene glycol,OCCO,0.02808,0.5066618850115184,-0.2952817654385302,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,82122,68452
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,ethylene glycol,OCCO,0.02569,0.4773681488710025,-0.3211465615149225,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82143,68473
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,ethylene glycol,OCCO,0.03082,0.5739415132573715,-0.2411323615458322,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82144,68474
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,ethylene glycol,OCCO,0.03663,0.6841256901713383,-0.1648641007168566,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82145,68475
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,ethylene glycol,OCCO,0.04318,0.8094409055801299,-0.0918148520585641,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82146,68476
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,ethylene glycol,OCCO,0.05001,0.941258519015436,-0.0262910801196335,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82147,68477
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,ethylene glycol,OCCO,0.05797,1.0968163441947594,0.0401339134633563,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82148,68478
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,ethylene glycol,OCCO,0.06694,1.2745876257025517,0.1053696978287785,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82149,68479
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,ethylene glycol,OCCO,0.07636,1.4640847897952702,0.1655662288220296,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82150,68480
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,ethylene glycol,OCCO,0.08665,1.6746250681414374,0.2239175880510707,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82151,68481
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,ethylene glycol,OCCO,0.09717,1.893672923789222,0.2773049695669126,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,82152,68482
CO/N=C(\C(=O)O)c1csc(N)n1,283.11,ethylene glycol,OCCO,0.001295,0.0234053277809463,-1.630685272397702,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,82601,68905
CO/N=C(\C(=O)O)c1csc(N)n1,288.68,ethylene glycol,OCCO,0.001518,0.0273453533814987,-1.5631164599052414,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,82602,68906
CO/N=C(\C(=O)O)c1csc(N)n1,293.41,ethylene glycol,OCCO,0.001747,0.0313834461444647,-1.5032993692465175,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,82603,68907
CO/N=C(\C(=O)O)c1csc(N)n1,298.26,ethylene glycol,OCCO,0.002002,0.0358626141360397,-1.4453580565619542,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,82604,68908
CO/N=C(\C(=O)O)c1csc(N)n1,303.46,ethylene glycol,OCCO,0.002304,0.0411480826724938,-1.385650396275658,(Z)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetic acid,65872-41-5,5582975.0,No,10.1021/je101351w,82605,68909
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,278.15,NMP,CN1CCCC1=O,0.03236,0.3529831038341692,-0.4522460823946249,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82898,69167
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,283.15,NMP,CN1CCCC1=O,0.03437,0.3740854395875359,-0.4270291953833233,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82899,69168
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,288.15,NMP,CN1CCCC1=O,0.03693,0.40128996925232,-0.3965416958674867,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82900,69169
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,293.15,NMP,CN1CCCC1=O,0.0394399999999999,0.4280006269049643,-0.3685555948626053,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82901,69170
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,298.15,NMP,CN1CCCC1=O,0.04246,0.4600503535782165,-0.3371946311785285,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82902,69171
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,303.15,NMP,CN1CCCC1=O,0.04501,0.487060271585632,-0.3124172934107671,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82903,69172
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,308.15,NMP,CN1CCCC1=O,0.0479,0.5174256613241793,-0.286152036587524,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82904,69173
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,313.15,NMP,CN1CCCC1=O,0.05112,0.5518629674152229,-0.2581687481467877,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82905,69174
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,318.15,NMP,CN1CCCC1=O,0.05414,0.5835335086339238,-0.2339342001208064,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82906,69175
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,323.15,NMP,CN1CCCC1=O,0.05732,0.6173993724099991,-0.2094338163165292,Griseofulvin,126-07-8,441140.0,Yes,10.1016/j.jct.2020.106250,82907,69176
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,293.2,NMP,CN1CCCC1=O,0.0593,0.6568230894709235,-0.1825515887546964,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,83041,69275
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,298.2,NMP,CN1CCCC1=O,0.0672,0.7473846694057366,-0.1264558147828461,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,83042,69276
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,303.2,NMP,CN1CCCC1=O,0.0776,0.8689930003357099,-0.0609837217421499,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,83043,69277
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,308.2,NMP,CN1CCCC1=O,0.0799,0.8930746130700967,-0.0491122559032068,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,83044,69278
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,313.2,NMP,CN1CCCC1=O,0.0917,1.0337364528836044,0.0144098311686346,Celecoxib,169590-42-5,2662.0,Yes,10.1016/j.molliq.2017.06.080,83045,69279
O=C(O)c1cccc([N+](=O)[O-])c1O,278.15,NMP,CN1CCCC1=O,0.09061,1.0516837745203858,0.0218851736332666,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83288,69433
O=C(O)c1cccc([N+](=O)[O-])c1O,283.15,NMP,CN1CCCC1=O,0.1059,1.2448352782136818,0.0951118875797665,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83289,69434
O=C(O)c1cccc([N+](=O)[O-])c1O,288.15,NMP,CN1CCCC1=O,0.1237,1.4772491169619295,0.1694537390486065,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83290,69435
O=C(O)c1cccc([N+](=O)[O-])c1O,293.15,NMP,CN1CCCC1=O,0.1449,1.7663773025804643,0.2470834755308816,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83291,69436
O=C(O)c1cccc([N+](=O)[O-])c1O,298.15,NMP,CN1CCCC1=O,0.1667,2.0754702957237385,0.3171165221059694,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83292,69437
O=C(O)c1cccc([N+](=O)[O-])c1O,303.15,NMP,CN1CCCC1=O,0.191,2.439817619253364,0.387357363259948,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83293,69438
O=C(O)c1cccc([N+](=O)[O-])c1O,308.15,NMP,CN1CCCC1=O,0.2187,2.8788959840364146,0.4592259738829181,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83294,69439
O=C(O)c1cccc([N+](=O)[O-])c1O,313.15,NMP,CN1CCCC1=O,0.2481,3.38001306545196,0.528918379047691,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83295,69440
O=C(O)c1cccc([N+](=O)[O-])c1O,318.15,NMP,CN1CCCC1=O,0.2795,3.9547791445976697,0.5971222352519729,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83296,69441
O=C(O)c1cccc([N+](=O)[O-])c1O,323.15,NMP,CN1CCCC1=O,0.3134,4.634677165051484,0.6660194881418544,3-nitrosalicylic acid,85-38-1,6807.0,No,10.1021/acs.jced.1c00259,83297,69442
Nc1ccccn1,273.15,NMP,CN1CCCC1=O,0.5142,11.219747059211803,1.0499830661869158,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83343,69488
Nc1ccccn1,278.15,NMP,CN1CCCC1=O,0.534,12.09524188032482,1.0826145577942172,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83344,69489
Nc1ccccn1,283.15,NMP,CN1CCCC1=O,0.5607000000000001,13.414403795807296,1.1275713751857488,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83345,69490
Nc1ccccn1,288.15,NMP,CN1CCCC1=O,0.5868,14.861636798512585,1.17206664343636,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83346,69491
Nc1ccccn1,293.15,NMP,CN1CCCC1=O,0.6219,17.145331083706527,1.234145875944896,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83347,69492
Nc1ccccn1,298.15,NMP,CN1CCCC1=O,0.6645,20.54871954831037,1.3127847648773583,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83348,69493
Nc1ccccn1,303.15,NMP,CN1CCCC1=O,0.705,24.69673937444422,1.3926396186377283,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83349,69494
Nc1ccccn1,308.15,NMP,CN1CCCC1=O,0.7545,31.6084182070355,1.4998027628074786,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83350,69495
Nc1ccccn1,313.15,NMP,CN1CCCC1=O,0.8011,41.25757028706187,1.615503648213177,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,83351,69496
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,283.15,NMP,CN1CCCC1=O,7.583e-05,0.0007970324660095,-3.0985239878615998,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83415,69551
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,288.15,NMP,CN1CCCC1=O,8.138e-05,0.0008517063416854,-3.0697101190469183,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83416,69552
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,NMP,CN1CCCC1=O,8.786e-05,0.0009159280391657,-3.03813864578727,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83417,69553
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,NMP,CN1CCCC1=O,9.663e-05,0.0010026197414139,-2.998863748453529,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83418,69554
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,NMP,CN1CCCC1=O,0.0001059,0.0010944967390164,-2.9607855280469515,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83419,69555
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,NMP,CN1CCCC1=O,0.0001168,0.0012014026525717,-2.92031141351067,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83420,69556
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,NMP,CN1CCCC1=O,0.0001282,0.0013133951399562,-2.881604595094339,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83421,69557
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,NMP,CN1CCCC1=O,0.000141,0.0014376552699986,-2.8423452393256228,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83422,69558
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,NMP,CN1CCCC1=O,0.0001556,0.0015801614747246,-2.801298530767956,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,83423,69559
O=C(O)c1cccnc1Cl,273.15,NMP,CN1CCCC1=O,0.2063,2.755188721786998,0.4401513520167019,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83552,69678
O=C(O)c1cccnc1Cl,278.15,NMP,CN1CCCC1=O,0.235,3.2423929360710164,0.5108656445737797,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83553,69679
O=C(O)c1cccnc1Cl,283.15,NMP,CN1CCCC1=O,0.2649,3.7873684575011217,0.5783375579002037,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83554,69680
O=C(O)c1cccnc1Cl,288.15,NMP,CN1CCCC1=O,0.2947,4.372633755804961,0.6407431031180214,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83555,69681
O=C(O)c1cccnc1Cl,293.15,NMP,CN1CCCC1=O,0.3281,5.090185222343463,0.7067335857902212,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83556,69682
O=C(O)c1cccnc1Cl,298.15,NMP,CN1CCCC1=O,0.3599,5.833327014964109,0.7659163235607391,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83557,69683
O=C(O)c1cccnc1Cl,303.15,NMP,CN1CCCC1=O,0.3965,6.7895100396159656,0.8318384348447475,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83558,69684
O=C(O)c1cccnc1Cl,308.15,NMP,CN1CCCC1=O,0.4374,7.996023577417884,0.9028740660272936,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83559,69685
O=C(O)c1cccnc1Cl,313.15,NMP,CN1CCCC1=O,0.4782,9.387656640412352,0.972557196616664,2-chloronicotinic acid,2942-59-8,76258.0,No,10.1021/acs.jced.9b00661,83560,69686
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,273.15,NMP,CN1CCCC1=O,0.001866,0.0198166981541412,-1.7029687056980598,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,83561,69687
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,278.15,NMP,CN1CCCC1=O,0.002104,0.0222545937681923,-1.6525803288513583,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,83562,69688
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,283.15,NMP,CN1CCCC1=O,0.002364,0.0249044744931031,-1.603722617840586,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,83563,69689
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,313.15,NMP,CN1CCCC1=O,0.004743,0.0488168310179944,-1.3114304165629955,Bisacodyl,603-50-9,2391.0,Yes,10.1021/acs.jced.9b00728,83569,69690
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.15,NMP,CN1CCCC1=O,0.0611,0.6751560680478544,-0.1705958247134508,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83632,69753
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.15,NMP,CN1CCCC1=O,0.0637,0.7030673443831176,-0.1530030734251519,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83633,69754
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.15,NMP,CN1CCCC1=O,0.0662,0.7291202077781924,-0.1372008650002297,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83634,69755
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.15,NMP,CN1CCCC1=O,0.0713,0.7864403429454414,-0.1043342160950575,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83635,69756
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.15,NMP,CN1CCCC1=O,0.0758,0.8361373999817379,-0.0777223503710938,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83636,69757
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,NMP,CN1CCCC1=O,0.0791,0.8721442174073073,-0.0594116943731282,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83637,69758
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,328.15,NMP,CN1CCCC1=O,0.0839,0.925420188121394,-0.0336610305611186,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83638,69759
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,NMP,CN1CCCC1=O,0.0885,0.9767115558405308,-0.0102336739500172,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83639,69760
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.15,NMP,CN1CCCC1=O,0.0956,1.0585909995173295,0.0247281971589563,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83640,69761
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,NMP,CN1CCCC1=O,0.1,1.1077217789193348,0.0444306944601565,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83641,69762
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,348.15,NMP,CN1CCCC1=O,0.1045,1.1581301958128156,0.0637573850776715,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83642,69763
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,353.15,NMP,CN1CCCC1=O,0.1111,1.2347879236944417,0.0915923734027752,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83643,69764
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,358.15,NMP,CN1CCCC1=O,0.1201,1.3423211075959984,0.1278564193915377,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,83644,69765
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,295.55,NMP,CN1CCCC1=O,0.04206,0.4565544428418923,-0.3405074266378903,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83661,69782
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,300.65,NMP,CN1CCCC1=O,0.04511,0.4890553965061942,-0.3106419444871598,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83662,69783
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,305.75,NMP,CN1CCCC1=O,0.04798,0.5194229717895247,-0.2844788473505013,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83663,69784
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,310.0,NMP,CN1CCCC1=O,0.05114,0.5534129490164991,-0.2569506832496055,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83664,69785
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,315.1,NMP,CN1CCCC1=O,0.05407,0.5843063822382704,-0.2333593699695112,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83665,69786
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,320.6,NMP,CN1CCCC1=O,0.05695,0.614316556098796,-0.2116077800972391,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83666,69787
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,325.45,NMP,CN1CCCC1=O,0.06011,0.6477891747699948,-0.1885663137771208,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83667,69788
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,330.45,NMP,CN1CCCC1=O,0.06312,0.6793780563050318,-0.1678884848129793,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83668,69789
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,335.55,NMP,CN1CCCC1=O,0.0666,0.7162288240046923,-0.144948205169563,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83669,69790
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,340.35,NMP,CN1CCCC1=O,0.0704,0.756915016938968,-0.1209528784210618,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83670,69791
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,345.55,NMP,CN1CCCC1=O,0.07581,0.8160102567064066,-0.0883043824189327,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83671,69792
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,350.35,NMP,CN1CCCC1=O,0.07954,0.8558925650274241,-0.067580746238739,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83672,69793
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,355.65,NMP,CN1CCCC1=O,0.08301,0.8922897886036467,-0.0494940770671967,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,83673,69794
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,cyclohexane,C1CCCCC1,1.252e-07,1.1724611063858086e-06,-5.930901555062504,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,83870,69962
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,cyclohexane,C1CCCCC1,2.95e-07,2.729191643384396e-06,-5.563965967172873,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,83871,69963
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,cyclohexane,C1CCCCC1,5.56e-07,5.080889053647203e-06,-5.294060288245554,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,83872,69964
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,cyclohexane,C1CCCCC1,1.023e-06,9.232660966293422e-06,-5.034673111928962,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,83873,69965
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,cyclohexane,C1CCCCC1,1.37e-06,1.220927180105938e-05,-4.913310237956232,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,83874,69966
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,283.15,cyclohexane,C1CCCCC1,0.002931,0.027524365009587,-1.5602826914665993,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,83880,69972
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,288.15,cyclohexane,C1CCCCC1,0.003757,0.0351015909186631,-1.454673199444752,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,83881,69973
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,293.15,cyclohexane,C1CCCCC1,0.00485,0.0450916538137893,-1.3459038359058653,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,83882,69974
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,298.15,cyclohexane,C1CCCCC1,0.006158,0.056981046122401,-1.2442695817547444,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,83883,69975
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,303.15,cyclohexane,C1CCCCC1,0.007819,0.072027853570629,-1.1424995270020273,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,83884,69976
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,308.15,cyclohexane,C1CCCCC1,0.009938,0.0911760976019428,-1.0401189998310405,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,83885,69977
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,313.15,cyclohexane,C1CCCCC1,0.01267,0.1158320992443232,-0.9361710727941256,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,83886,69978
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,318.15,cyclohexane,C1CCCCC1,0.01574,0.1434336369862892,-0.8433489892227666,Dehydroepiandrosterone acetate,853-23-6,14709.0,No,10.1016/j.jct.2016.01.023,83887,69979
O=Cc1cccc([N+](=O)[O-])c1,283.15,cyclohexane,C1CCCCC1,0.001466,0.01374667980638,-1.8618021829892004,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83942,70034
O=Cc1cccc([N+](=O)[O-])c1,285.65,cyclohexane,C1CCCCC1,0.001749,0.0163589684362362,-1.7862440855409245,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83943,70035
O=Cc1cccc([N+](=O)[O-])c1,288.15,cyclohexane,C1CCCCC1,0.002038,0.0190082030842267,-1.7210589366585023,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83944,70036
O=Cc1cccc([N+](=O)[O-])c1,290.65,cyclohexane,C1CCCCC1,0.002396,0.0222891542301992,-1.6519064106640542,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83945,70037
O=Cc1cccc([N+](=O)[O-])c1,293.15,cyclohexane,C1CCCCC1,0.002833,0.0262858272695786,-1.5802783502811135,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83946,70038
O=Cc1cccc([N+](=O)[O-])c1,295.65,cyclohexane,C1CCCCC1,0.003342,0.0309291644037501,-1.5096318129338535,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83947,70039
O=Cc1cccc([N+](=O)[O-])c1,298.15,cyclohexane,C1CCCCC1,0.003944,0.036413399862904,-1.4387387697679217,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83948,70040
O=Cc1cccc([N+](=O)[O-])c1,300.65,cyclohexane,C1CCCCC1,0.004555,0.0419474529212162,-1.3772944047004572,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83949,70041
O=Cc1cccc([N+](=O)[O-])c1,303.15,cyclohexane,C1CCCCC1,0.005301,0.0487086719832221,-1.3123937110815005,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,83950,70042
c1ccc(-c2nnn[nH]2)cc1,283.15,cyclohexane,C1CCCCC1,3.559e-06,3.3323931841003624e-05,-4.477243762484025,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83951,70043
c1ccc(-c2nnn[nH]2)cc1,285.65,cyclohexane,C1CCCCC1,3.933e-06,3.6722438602899055e-05,-4.435068486604311,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83952,70044
c1ccc(-c2nnn[nH]2)cc1,288.15,cyclohexane,C1CCCCC1,4.342e-06,4.04150009376029e-05,-4.393457406790068,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83953,70045
c1ccc(-c2nnn[nH]2)cc1,290.65,cyclohexane,C1CCCCC1,4.545e-06,4.2179440912043215e-05,-4.374899181126256,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83954,70046
c1ccc(-c2nnn[nH]2)cc1,293.15,cyclohexane,C1CCCCC1,5.042e-06,4.6649608558720086e-05,-4.331151996108288,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83955,70047
c1ccc(-c2nnn[nH]2)cc1,295.65,cyclohexane,C1CCCCC1,5.384e-06,4.9660980286120726e-05,-4.303984711912928,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83956,70048
c1ccc(-c2nnn[nH]2)cc1,298.15,cyclohexane,C1CCCCC1,5.967e-06,5.487401139986179e-05,-4.260633290849181,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83957,70049
c1ccc(-c2nnn[nH]2)cc1,300.65,cyclohexane,C1CCCCC1,6.414e-06,5.879849697989315e-05,-4.230633775313001,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83958,70050
c1ccc(-c2nnn[nH]2)cc1,303.15,cyclohexane,C1CCCCC1,6.915e-06,6.320265954585606e-05,-4.199264646372872,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83959,70051
c1ccc(-c2nnn[nH]2)cc1,305.65,cyclohexane,C1CCCCC1,7.497e-06,6.830229182088657e-05,-4.1655647237201405,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83960,70052
c1ccc(-c2nnn[nH]2)cc1,308.15,cyclohexane,C1CCCCC1,8.159e-06,7.411137592539937e-05,-4.130115123701775,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83961,70053
c1ccc(-c2nnn[nH]2)cc1,310.65,cyclohexane,C1CCCCC1,8.974e-06,8.12508162790686e-05,-4.090172267226449,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83962,70054
c1ccc(-c2nnn[nH]2)cc1,313.15,cyclohexane,C1CCCCC1,9.601e-06,8.666331250882522e-05,-4.06216471506151,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83963,70055
c1ccc(-c2nnn[nH]2)cc1,315.65,cyclohexane,C1CCCCC1,1.044e-05,9.393319360036596e-05,-4.027180911992831,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83964,70056
c1ccc(-c2nnn[nH]2)cc1,318.15,cyclohexane,C1CCCCC1,1.113e-05,9.982886114869288e-05,-4.000743883306008,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,83965,70057
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,278.15,cyclohexane,C1CCCCC1,1.281e-06,1.2069437451964376e-05,-4.91831297159289,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84075,70167
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,283.15,cyclohexane,C1CCCCC1,2.337e-06,2.1881970650534408e-05,-4.659913568805066,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84076,70168
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,288.15,cyclohexane,C1CCCCC1,3.752e-06,3.49233058617391e-05,-4.456884652436224,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84077,70169
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,293.15,cyclohexane,C1CCCCC1,5.884e-06,5.4440009495900594e-05,-4.264081807715271,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84078,70170
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,298.15,cyclohexane,C1CCCCC1,9.298e-06,8.550699808106824e-05,-4.0679983402002495,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84079,70171
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,303.15,cyclohexane,C1CCCCC1,1.454e-05,0.0001328956872045,-3.876489112764234,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84080,70172
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,308.15,cyclohexane,C1CCCCC1,2.231e-05,0.0002026532902355,-3.6932463407525375,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84081,70173
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,313.15,cyclohexane,C1CCCCC1,3.365e-05,0.0003037486303997,-3.5174856716197147,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84082,70174
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,318.15,cyclohexane,C1CCCCC1,5.021e-05,0.0004503686444727,-3.34643185351746,Indapamide,26807-65-8,3702.0,Yes,10.1016/j.molliq.2021.116489,84083,70175
CC(=O)Nc1ccc(CC(=O)O)cc1,283.15,cyclohexane,C1CCCCC1,1.89e-06,1.769657939363707e-05,-4.752110671154092,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,84084,70176
CC(=O)Nc1ccc(CC(=O)O)cc1,288.15,cyclohexane,C1CCCCC1,2.514e-06,2.340007522473785e-05,-4.6307827464515645,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,84085,70177
CC(=O)Nc1ccc(CC(=O)O)cc1,293.15,cyclohexane,C1CCCCC1,3.3980000000000003e-06,3.143893480412084e-05,-4.5025321768988285,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,84086,70178
CC(=O)Nc1ccc(CC(=O)O)cc1,298.15,cyclohexane,C1CCCCC1,4.436e-06,4.079449336189162e-05,-4.389398456124467,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,84087,70179
CC(=O)Nc1ccc(CC(=O)O)cc1,303.15,cyclohexane,C1CCCCC1,5.833e-06,5.331319077907843e-05,-4.2731653242978105,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,84088,70180
CC(=O)Nc1ccc(CC(=O)O)cc1,308.15,cyclohexane,C1CCCCC1,7.439e-06,6.757128674587996e-05,-4.170237810817301,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,84089,70181
CC(=O)Nc1ccc(CC(=O)O)cc1,313.15,cyclohexane,C1CCCCC1,9.503e-06,8.577870826596982e-05,-4.066620498050144,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,84090,70182
CC(=O)Nc1ccc(CC(=O)O)cc1,318.15,cyclohexane,C1CCCCC1,1.208e-05,0.0001083498462107,-3.965171700771057,Actarit,18699-02-0,2018.0,No,10.1016/j.molliq.2021.117965,84091,70183
Nc1ccccn1,283.15,cyclohexane,C1CCCCC1,0.004664,0.0438748387544501,-1.357784466610022,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,84237,70328
Nc1ccccn1,288.15,cyclohexane,C1CCCCC1,0.006253,0.0585684170669396,-1.2323365135234017,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,84238,70329
Nc1ccccn1,293.15,cyclohexane,C1CCCCC1,0.007758,0.072339439930337,-1.1406248579756386,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,84239,70330
Nc1ccccn1,298.15,cyclohexane,C1CCCCC1,0.0101,0.0938292250410258,-1.0276618706058946,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,84240,70331
Nc1ccccn1,303.15,cyclohexane,C1CCCCC1,0.01255,0.1161632562950333,-0.93493122230563,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,84241,70332
Nc1ccccn1,308.15,cyclohexane,C1CCCCC1,0.01694,0.1565228620317545,-0.8054222195930154,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,84242,70333
Nc1ccccn1,313.15,cyclohexane,C1CCCCC1,0.02192,0.202292982258558,-0.6940191830682861,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,84243,70334
O=[N+]([O-])n1cccn1,293.15,cyclohexane,C1CCCCC1,0.002621,0.0243136283511266,-1.6141502260480811,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,84244,70335
O=[N+]([O-])n1cccn1,298.15,cyclohexane,C1CCCCC1,0.003534,0.032614606279374,-1.4865878598742035,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,84245,70336
O=[N+]([O-])n1cccn1,303.15,cyclohexane,C1CCCCC1,0.004691,0.0430772199597264,-1.36575233218716,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,84246,70337
O=[N+]([O-])n1cccn1,308.15,cyclohexane,C1CCCCC1,0.006126,0.055987369442916,-1.2519099372784417,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,84247,70338
O=[N+]([O-])n1cccn1,313.15,cyclohexane,C1CCCCC1,0.0080679999999999,0.0734173380940323,-1.1342013658417085,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,84248,70339
O=[N+]([O-])n1cccn1,318.15,cyclohexane,C1CCCCC1,0.010428,0.0945169595620913,-1.0244902572750074,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,84249,70340
O=[N+]([O-])n1cccn1,323.15,cyclohexane,C1CCCCC1,0.0138979999999999,0.1255993132446859,-0.9010127352394176,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,84250,70341
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,cyclohexane,C1CCCCC1,0.00449,0.0422306161556861,-1.3743725820592896,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,84291,70382
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,cyclohexane,C1CCCCC1,0.006271,0.0587380771201509,-1.2310802748676404,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,84292,70383
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,cyclohexane,C1CCCCC1,0.00814,0.0759306296850862,-1.1195829985466277,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,84293,70384
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,cyclohexane,C1CCCCC1,0.01149,0.10689245249547,-0.9710529585450878,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,84294,70385
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,cyclohexane,C1CCCCC1,0.01462,0.1356075267910976,-0.8677162046199794,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,84295,70386
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,308.15,cyclohexane,C1CCCCC1,0.02082,0.1931357145059344,-0.7141374093968995,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,84296,70387
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,313.15,cyclohexane,C1CCCCC1,0.02867,0.2664253445980195,-0.5744244638279015,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,84297,70388
O=C1OC(=O)c2cc(Cl)ccc21,283.15,cyclohexane,C1CCCCC1,0.0004818,0.0045133892796923,-2.3454972069781226,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84308,70399
O=C1OC(=O)c2cc(Cl)ccc21,288.15,cyclohexane,C1CCCCC1,0.000684,0.0063709493027172,-2.195795850833476,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84309,70400
O=C1OC(=O)c2cc(Cl)ccc21,293.15,cyclohexane,C1CCCCC1,0.0008954,0.0082918054621502,-2.0813508956406155,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84310,70401
O=C1OC(=O)c2cc(Cl)ccc21,298.15,cyclohexane,C1CCCCC1,0.00109,0.0100347883506132,-1.9984917830300204,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84311,70402
O=C1OC(=O)c2cc(Cl)ccc21,303.15,cyclohexane,C1CCCCC1,0.001387,0.0126946114183377,-1.896380588327438,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84312,70403
O=C1OC(=O)c2cc(Cl)ccc21,308.15,cyclohexane,C1CCCCC1,0.001607,0.014620382980925,-1.8350412508854133,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84313,70404
O=C1OC(=O)c2cc(Cl)ccc21,313.15,cyclohexane,C1CCCCC1,0.002029,0.018351804381228,-1.7363212287260466,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84314,70405
O=C1OC(=O)c2cc(Cl)ccc21,318.15,cyclohexane,C1CCCCC1,0.002458,0.0221007395775784,-1.655593192872039,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84315,70406
O=C1OC(=O)c2cc(Cl)ccc21,323.15,cyclohexane,C1CCCCC1,0.003148,0.0281423808606564,-1.550639163798722,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84316,70407
O=C1OC(=O)c2cc(Cl)ccc21,328.15,cyclohexane,C1CCCCC1,0.003992,0.035485386185213,-1.4499504640100025,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,84317,70408
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,283.15,cyclohexane,C1CCCCC1,9.38e-06,8.78281259356609e-05,-4.0563663840642725,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84475,70549
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,288.15,cyclohexane,C1CCCCC1,1.225e-05,0.0001140229563924,-3.943007702778663,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84476,70550
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,cyclohexane,C1CCCCC1,1.546e-05,0.0001430405517505,-3.8445408233401146,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84477,70551
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,cyclohexane,C1CCCCC1,1.997e-05,0.0001836516428565,-3.736005182318078,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84478,70552
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,cyclohexane,C1CCCCC1,2.508e-05,0.0002292337665778,-3.6397214095740527,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84479,70553
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,cyclohexane,C1CCCCC1,3.142e-05,0.0002854067408216,-3.5445357738033985,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84480,70554
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,cyclohexane,C1CCCCC1,3.895e-05,0.0003515920315263,-3.453960976326816,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84481,70555
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,cyclohexane,C1CCCCC1,4.811e-05,0.0004315313678988,-3.364987630052492,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84482,70556
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,cyclohexane,C1CCCCC1,5.961e-05,0.0005312535044796,-3.274698192054745,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,84483,70557
Cc1cccc(C(=O)O)c1N,283.15,cyclohexane,C1CCCCC1,8.891e-05,0.0008325607426353,-3.079584071060101,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,84493,70567
Cc1cccc(C(=O)O)c1N,288.15,cyclohexane,C1CCCCC1,0.0001153,0.0010733225968035,-2.9692697272837445,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,84494,70568
Cc1cccc(C(=O)O)c1N,293.15,cyclohexane,C1CCCCC1,0.0001533,0.0014185730671656,-2.8481482898648864,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,84495,70569
Cc1cccc(C(=O)O)c1N,298.15,cyclohexane,C1CCCCC1,0.0002035,0.0018718061995082,-2.7277391186541013,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,84496,70570
Cc1cccc(C(=O)O)c1N,303.15,cyclohexane,C1CCCCC1,0.0002704,0.0024720901399208,-2.606935697597587,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,84497,70571
Cc1cccc(C(=O)O)c1N,308.15,cyclohexane,C1CCCCC1,0.0003499,0.0031793645568044,-2.497659671540684,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,84498,70572
Cc1cccc(C(=O)O)c1N,313.15,cyclohexane,C1CCCCC1,0.0004535,0.0040953302961423,-2.387711065818759,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,84499,70573
Cc1cccc(C(=O)O)c1N,318.15,cyclohexane,C1CCCCC1,0.0005784,0.005190816441089,-2.284764328476505,2-amino-3-methylbenzoic acid,4389-45-1,78101.0,No,10.1021/acs.jced.8b01226,84500,70574
O=C(O)c1ccccc1,283.15,cyclohexane,C1CCCCC1,0.006,0.0565186226792565,-1.2478084301583523,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,84725,70798
O=C(O)c1ccccc1,293.15,cyclohexane,C1CCCCC1,0.009,0.084025639754727,-1.0755881722129628,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,84726,70799
O=C(O)c1ccccc1,303.15,cyclohexane,C1CCCCC1,0.015,0.1391858848001262,-0.8564048054168575,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,84727,70800
O=C(O)c1ccccc1,313.15,cyclohexane,C1CCCCC1,0.025,0.2314461913806036,-0.6355499614614118,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,84728,70801
O=C(O)c1ccccc1,323.15,cyclohexane,C1CCCCC1,0.039,0.3616579501388247,-0.4417019835919661,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,84729,70802
CCOC(=O)c1ccc(N)cc1,298.15,cyclohexane,C1CCCCC1,0.00107,0.0098504665694153,-2.006543198565976,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,84842,70889
CCOC(=O)c1ccc(N)cc1,303.15,cyclohexane,C1CCCCC1,0.00134,0.0122638635336475,-1.9113726907461133,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,84843,70890
CCOC(=O)c1ccc(N)cc1,308.15,cyclohexane,C1CCCCC1,0.00185,0.0168352789606186,-1.7737796829555128,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,84844,70891
CCOC(=O)c1ccc(N)cc1,313.15,cyclohexane,C1CCCCC1,0.00225,0.0203552024992713,-1.6913245727796111,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,84845,70892
c1ccc(-c2nnn[nH]2)cc1,293.15,DMSO,CS(C)=O,0.2776,5.412431781210965,0.7333924355082394,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84920,70942
c1ccc(-c2nnn[nH]2)cc1,295.65,DMSO,CS(C)=O,0.2907,5.759433203747866,0.7603797458196321,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84921,70943
c1ccc(-c2nnn[nH]2)cc1,298.15,DMSO,CS(C)=O,0.3036,6.1124549024710415,0.7862156679304129,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84922,70944
c1ccc(-c2nnn[nH]2)cc1,300.65,DMSO,CS(C)=O,0.3166,6.480586583232764,0.8116143173415217,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84923,70945
c1ccc(-c2nnn[nH]2)cc1,303.15,DMSO,CS(C)=O,0.3297,6.865014837508671,0.8366414802240744,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84924,70946
c1ccc(-c2nnn[nH]2)cc1,305.65,DMSO,CS(C)=O,0.343,7.269620050138379,0.8615117128617352,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84925,70947
c1ccc(-c2nnn[nH]2)cc1,308.15,DMSO,CS(C)=O,0.3559,7.676380492816583,0.885156493139415,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84926,70948
c1ccc(-c2nnn[nH]2)cc1,310.65,DMSO,CS(C)=O,0.3692,8.112381026695273,0.9091483406461924,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84927,70949
c1ccc(-c2nnn[nH]2)cc1,313.15,DMSO,CS(C)=O,0.3839,8.61637162772987,0.935324421997425,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84928,70950
c1ccc(-c2nnn[nH]2)cc1,315.65,DMSO,CS(C)=O,0.398,9.121179203548918,0.9600509883820212,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84929,70951
c1ccc(-c2nnn[nH]2)cc1,318.15,DMSO,CS(C)=O,0.4119,9.640388687520858,0.984094544425907,5-phenyltetrazole,18039-42-4,87425.0,No,10.1016/j.jct.2017.04.019,84930,70952
c1ccc2c(c1)sc1ccccc12,292.95,DMSO,CS(C)=O,0.0567,0.8467724720066604,-0.0722332690394132,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84960,70982
c1ccc2c(c1)sc1ccccc12,296.45,DMSO,CS(C)=O,0.0668,1.0051924299388328,0.0022492092796986,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84961,70983
c1ccc2c(c1)sc1ccccc12,301.25,DMSO,CS(C)=O,0.0791,1.2008905437785202,0.0795034250554467,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84962,70984
c1ccc2c(c1)sc1ccccc12,306.15,DMSO,CS(C)=O,0.0925,1.4186589894356476,0.1518780143407624,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84963,70985
c1ccc2c(c1)sc1ccccc12,310.15,DMSO,CS(C)=O,0.1076,1.6719832506384238,0.2232319225098499,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84964,70986
c1ccc2c(c1)sc1ccccc12,314.85,DMSO,CS(C)=O,0.1272,2.0121466854819,0.3036596376032098,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84965,70987
c1ccc2c(c1)sc1ccccc12,318.05,DMSO,CS(C)=O,0.1502,2.4330307733360548,0.3861476019869297,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84966,70988
c1ccc2c(c1)sc1ccccc12,322.95,DMSO,CS(C)=O,0.1771,2.9490266824342286,0.4696787020131495,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84967,70989
c1ccc2c(c1)sc1ccccc12,325.45,DMSO,CS(C)=O,0.2005,3.428354512270507,0.5350857242086409,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84968,70990
c1ccc2c(c1)sc1ccccc12,330.15,DMSO,CS(C)=O,0.2336,4.148470367888915,0.6178879923161597,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84969,70991
c1ccc2c(c1)sc1ccccc12,333.25,DMSO,CS(C)=O,0.2638,4.862718598194739,0.6868791380059134,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,84970,70992
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,293.15,DMSO,CS(C)=O,0.02826,0.4096121105488088,-0.3876272115371861,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,85003,71025
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,298.15,DMSO,CS(C)=O,0.03233,0.4684368917750987,-0.3293489093651873,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,85004,71026
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,303.15,DMSO,CS(C)=O,0.0367,0.5317362353132851,-0.274303743559428,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,85005,71027
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,308.15,DMSO,CS(C)=O,0.0416,0.6030152978622806,-0.2196716701270131,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,85006,71028
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,313.15,DMSO,CS(C)=O,0.04683,0.6793777376995325,-0.1678886884825583,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,85007,71029
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,318.15,DMSO,CS(C)=O,0.05267,0.7652722395853265,-0.1161840405103174,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,85008,71030
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,323.15,DMSO,CS(C)=O,0.05903,0.8594695093239896,-0.0657695258032516,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,85009,71031
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,328.15,DMSO,CS(C)=O,0.066,0.963574752657706,-0.0161145877989411,Naftopidil,57149-07-2,4418.0,Yes,10.1016/j.jct.2019.02.016,85010,71032
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.15,DMSO,CS(C)=O,5.921e-05,0.000834010440681,-3.0788285125495447,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,85036,71049
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.15,DMSO,CS(C)=O,8.771e-05,0.0012298718685597,-2.9101401321997007,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,85037,71050
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.15,DMSO,CS(C)=O,0.0001333,0.0018607147366292,-2.730320202798247,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,85038,71051
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.15,DMSO,CS(C)=O,0.0001887,0.0026220179685314,-2.581364336441769,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,85039,71052
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.15,DMSO,CS(C)=O,0.0002733,0.0037802094136121,-2.4224841407296944,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,85040,71053
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.15,DMSO,CS(C)=O,0.0003802,0.0052351748894026,-2.2810688054399937,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,85041,71054
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.15,DMSO,CS(C)=O,0.0005394,0.0073939878435094,-2.131121267787946,Maraviroc,376348-65-1,3002977.0,No,10.1016/j.jct.2019.106044,85042,71055
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,368.15,DMSO,CS(C)=O,0.124,1.8575990771428088,0.2689519866365931,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,85117,71100
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,DMSO,CS(C)=O,0.0287,0.4142679238320965,-0.3827186921953499,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,85193,71159
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,DMSO,CS(C)=O,0.0302999999999999,0.4360809309245648,-0.3604329038684306,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,85194,71160
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,DMSO,CS(C)=O,0.0321,0.4607191880228413,-0.3365636998834075,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,85195,71161
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,DMSO,CS(C)=O,0.0339,0.4852103028936133,-0.3140699859539845,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,85196,71162
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,DMSO,CS(C)=O,0.0359,0.5125143904439825,-0.2902939359255288,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,85197,71163
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,DMSO,CS(C)=O,0.0515,0.7612419158999609,-0.1184773063770388,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,85198,71164
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,DMSO,CS(C)=O,0.0564,0.8341670576861682,-0.0787469649907972,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,85199,71165
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,DMSO,CS(C)=O,0.0615,0.9103378420316592,-0.0407974036118356,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,85200,71166
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,DMSO,CS(C)=O,0.0665,0.9850532789213388,-0.006540279029524,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,85201,71167
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,DMSO,CS(C)=O,0.0715,1.0598827699642437,0.0252578320825438,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,85202,71168
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,293.15,DMSO,CS(C)=O,0.0325606,0.4740447483153807,-0.3241806603740919,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,85273,71229
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,298.15,DMSO,CS(C)=O,0.0393804,0.5747795959207416,-0.2404986572676541,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,85274,71230
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,303.15,DMSO,CS(C)=O,0.0472449999999999,0.6920960477693548,-0.159833630800945,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,85275,71231
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,308.15,DMSO,CS(C)=O,0.0562552,0.8281135782110148,-0.0819100943654533,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,85276,71232
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,313.15,DMSO,CS(C)=O,0.0665262,0.9854806533161028,-0.0063518972501225,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,85277,71233
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,318.15,DMSO,CS(C)=O,0.0780918999999999,1.1659294993560154,0.066672290589093,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,85278,71234
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,323.15,DMSO,CS(C)=O,0.0910925,1.3730817746264738,0.1376964026493411,Orotic acid,65-86-1,967.0,No,10.1016/j.molliq.2021.117335,85279,71235
O=[N+]([O-])n1cccn1,293.15,DMSO,CS(C)=O,0.225911,4.110524044511999,0.6138971929543384,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,85505,71426
O=[N+]([O-])n1cccn1,298.15,DMSO,CS(C)=O,0.254434,4.784777135125377,0.6798617140586642,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,85506,71427
O=[N+]([O-])n1cccn1,303.15,DMSO,CS(C)=O,0.287274,5.625556255978735,0.7501654720203804,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,85507,71428
O=[N+]([O-])n1cccn1,308.15,DMSO,CS(C)=O,0.3235949999999999,6.646251901411764,0.8225767975686173,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,85508,71429
O=[N+]([O-])n1cccn1,313.15,DMSO,CS(C)=O,0.365144,7.953283418542989,0.9005464589919402,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,85509,71430
O=[N+]([O-])n1cccn1,318.15,DMSO,CS(C)=O,0.408046,9.488009201894055,0.9771750972185298,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,85510,71431
O=[N+]([O-])n1cccn1,323.15,DMSO,CS(C)=O,0.45726,11.542632009632523,1.0623048501477723,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,85511,71432
On1nnc2ccccc21,278.15,DMSO,CS(C)=O,0.03369,0.4977721050848125,-0.302969444704487,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85579,71470
On1nnc2ccccc21,280.65,DMSO,CS(C)=O,0.0377,0.5580851721918784,-0.2532995161337477,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85580,71471
On1nnc2ccccc21,283.15,DMSO,CS(C)=O,0.04213,0.6251380130998433,-0.2040240919185698,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85581,71472
On1nnc2ccccc21,285.65,DMSO,CS(C)=O,0.04746,0.7065692344621044,-0.1508452766014655,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85582,71473
On1nnc2ccccc21,288.15,DMSO,CS(C)=O,0.05287,0.7898177687983379,-0.1024731000192482,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85583,71474
On1nnc2ccccc21,290.65,DMSO,CS(C)=O,0.05918,0.8879946373927178,-0.0515896569216056,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85584,71475
On1nnc2ccccc21,293.15,DMSO,CS(C)=O,0.06639,1.0015851684300543,0.0006878848393211,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85585,71476
On1nnc2ccccc21,295.65,DMSO,CS(C)=O,0.07377,1.119246162327595,0.0489256139486645,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85586,71477
On1nnc2ccccc21,298.15,DMSO,CS(C)=O,0.08205,1.253234154879297,0.0980322223678852,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85587,71478
On1nnc2ccccc21,300.65,DMSO,CS(C)=O,0.09205,1.4182090132440557,0.1517402411497289,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85588,71479
On1nnc2ccccc21,303.15,DMSO,CS(C)=O,0.1026,1.5957066247078209,0.2029530480533896,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85589,71480
On1nnc2ccccc21,305.65,DMSO,CS(C)=O,0.1143,1.796977122498508,0.2545425480962288,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85590,71481
On1nnc2ccccc21,308.15,DMSO,CS(C)=O,0.1275,2.0301426420977307,0.3075265534302367,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85591,71482
On1nnc2ccccc21,310.65,DMSO,CS(C)=O,0.1416,2.2863982410778343,0.3591518773450386,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85592,71483
On1nnc2ccccc21,313.15,DMSO,CS(C)=O,0.1571,2.5772565371567784,0.4111576498766568,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,85593,71484
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,293.15,DMSO,CS(C)=O,7.859e-05,0.0011070114996242,-2.955847867651178,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,85619,71510
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,298.15,DMSO,CS(C)=O,8.655e-05,0.0012136049109164,-2.915922674822192,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,85620,71511
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,303.15,DMSO,CS(C)=O,9.473e-05,0.0013222708761904,-2.8786795675551384,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,85621,71512
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,308.15,DMSO,CS(C)=O,0.000104,0.0014449749310708,-2.840139687434794,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,85622,71513
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,313.15,DMSO,CS(C)=O,0.0001161,0.0016056103644707,-2.794359837071448,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,85623,71514
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,318.15,DMSO,CS(C)=O,0.0001287,0.0017716926198111,-2.751611623927197,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,85624,71515
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,323.15,DMSO,CS(C)=O,0.000142,0.0019457340857831,-2.7109165129721293,Biapenem,120410-24-4,71339.0,No,10.1021/acs.jced.8b01051,85625,71516
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,293.15,DMSO,CS(C)=O,0.0002935,0.0041351027050653,-2.383513699245844,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,85626,71517
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,298.15,DMSO,CS(C)=O,0.0003573,0.0050114209073208,-2.300039119498576,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,85627,71518
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,303.15,DMSO,CS(C)=O,0.0004281,0.0059775462021293,-2.2234770584154884,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,85628,71519
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,308.15,DMSO,CS(C)=O,0.0005105,0.0070957664820836,-2.149000685342515,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,85629,71520
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,313.15,DMSO,CS(C)=O,0.0006245,0.0086409454411047,-2.0634387369897143,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,85630,71521
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,318.15,DMSO,CS(C)=O,0.0007371,0.0101531447909503,-1.993399420428452,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,85631,71522
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,323.15,DMSO,CS(C)=O,0.0008694,0.0119214983814494,-1.9236691558458865,Iohexol,66108-95-0,3730.0,Yes,10.1021/acs.jced.8b01101,85632,71523
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,278.2,DMSO,CS(C)=O,1.4e-05,0.0001998759898853,-3.699239372398,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85734,71615
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,283.2,DMSO,CS(C)=O,2.4e-05,0.0003411089314694,-3.4671069090384266,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85735,71616
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,288.2,DMSO,CS(C)=O,3.7e-05,0.0005235103743779,-3.281074707508627,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85736,71617
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,293.2,DMSO,CS(C)=O,5.6e-05,0.0007887638517895,-3.103053000866097,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85737,71618
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,298.2,DMSO,CS(C)=O,8.4e-05,0.0011777919133054,-2.9289314318629103,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85738,71619
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,303.2,DMSO,CS(C)=O,0.000128,0.0017866003969249,-2.7479725738609857,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85739,71620
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,308.2,DMSO,CS(C)=O,0.000173,0.0024037151468046,-2.619116999855973,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85740,71621
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,313.2,DMSO,CS(C)=O,0.000263,0.0036376623147318,-2.439177619086541,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85741,71622
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,318.2,DMSO,CS(C)=O,0.000358,0.0049291522222917,-2.307227769737239,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85742,71623
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,323.2,DMSO,CS(C)=O,0.00053,0.0072645995294805,-2.1387883217555705,Maraviroc,376348-65-1,3002977.0,No,10.1021/acs.jced.9b00710,85743,71624
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.15,DMSO,CS(C)=O,0.0778,1.1774601874363038,0.0709462315809477,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,85782,71662
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.15,DMSO,CS(C)=O,0.0867,1.3126929672022754,0.1181631585017312,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,85784,71663
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,DMSO,CS(C)=O,0.1057,1.6192922040378577,0.2093252250045456,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,85786,71664
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,DMSO,CS(C)=O,0.1166,1.7913657752460497,0.2531842725893001,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,85788,71665
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,DMSO,CS(C)=O,0.1309,2.0248255709244223,0.3063876167616412,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,85790,71666
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,353.15,DMSO,CS(C)=O,0.1465,2.2855399204660007,0.3589888113119334,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,85792,71667
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,296.75,DMSO,CS(C)=O,0.01673,0.238864505855112,-0.6218483795782919,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85794,71668
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,301.15,DMSO,CS(C)=O,0.01855,0.2642743334022517,-0.5779450139513437,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85795,71669
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,306.15,DMSO,CS(C)=O,0.02036,0.2892638614086104,-0.5387058206595934,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85796,71670
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,310.85,DMSO,CS(C)=O,0.02177,0.3084007365181894,-0.5108845934440264,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85797,71671
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,315.55,DMSO,CS(C)=O,0.02391,0.3379827150621254,-0.471105509619058,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85798,71672
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,320.55,DMSO,CS(C)=O,0.02599,0.3664582658079801,-0.4359754779432975,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85799,71673
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,326.55,DMSO,CS(C)=O,0.02819,0.3961458592076465,-0.40214487926199,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85800,71674
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,331.95,DMSO,CS(C)=O,0.03019,0.4229702809288264,-0.3736901462940882,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85801,71675
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,336.75,DMSO,CS(C)=O,0.03239,0.4527639648653251,-0.344128145607125,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85802,71676
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,341.05,DMSO,CS(C)=O,0.0345,0.4813419596312312,-0.3175462782727327,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85803,71677
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,346.25,DMSO,CS(C)=O,0.03683,0.5125429002896192,-0.2902697779223517,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85804,71678
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,351.7,DMSO,CS(C)=O,0.03932,0.5457523158165243,-0.2630044127526689,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85805,71679
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,357.6,DMSO,CS(C)=O,0.0415,0.5740440832628803,-0.241054755018965,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,85806,71680
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,283.15,n-butyl acetate,CCCCOC(C)=O,0.003177,0.0244178371421543,-1.6122928071735774,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86141,71954
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,288.15,n-butyl acetate,CCCCOC(C)=O,0.0037329999999999,0.0285541350447999,-1.5443309908471314,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86142,71955
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,293.15,n-butyl acetate,CCCCOC(C)=O,0.004314,0.0328622097214988,-1.4833032370790546,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86143,71956
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,298.15,n-butyl acetate,CCCCOC(C)=O,0.005085,0.0385271184292374,-1.4142334720947145,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86144,71957
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,303.15,n-butyl acetate,CCCCOC(C)=O,0.00586,0.0441862298607027,-1.3547130525346371,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86145,71958
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,308.15,n-butyl acetate,CCCCOC(C)=O,0.006868,0.051561104274349,-1.287677790016836,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86146,71959
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,313.15,n-butyl acetate,CCCCOC(C)=O,0.0079239999999999,0.0592287629462361,-1.2274673379522338,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86147,71960
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,318.15,n-butyl acetate,CCCCOC(C)=O,0.0095129999999999,0.0708851183540425,-1.1494449311793802,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86148,71961
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,323.15,n-butyl acetate,CCCCOC(C)=O,0.01213,0.0900620766118917,-1.0454580434858085,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,86149,71962
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,n-butyl acetate,CCCCOC(C)=O,0.0016799999999999,0.0129615357105722,-1.8873435392744604,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,86163,71976
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,n-butyl acetate,CCCCOC(C)=O,0.00945,0.0704112019743602,-1.1523582418715417,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,86171,71977
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,n-butyl acetate,CCCCOC(C)=O,0.04552,0.3673265935926805,-0.4349476286041526,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86250,72056
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,n-butyl acetate,CCCCOC(C)=O,0.05072,0.4093482536162539,-0.3879070580811697,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86251,72057
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,n-butyl acetate,CCCCOC(C)=O,0.05625,0.4542054348420996,-0.3427476734896599,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86252,72058
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,n-butyl acetate,CCCCOC(C)=O,0.06272,0.5075463659218588,-0.2945242774655482,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86253,72059
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,n-butyl acetate,CCCCOC(C)=O,0.06815,0.5512916313389744,-0.258618600103517,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86254,72060
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,n-butyl acetate,CCCCOC(C)=O,0.07481,0.60612975554541,-0.2174343954950572,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86255,72061
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,n-butyl acetate,CCCCOC(C)=O,0.08248,0.670242575236348,-0.1737679883137418,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86256,72062
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,n-butyl acetate,CCCCOC(C)=O,0.0915,0.7468429763437145,-0.1267706989555445,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86257,72063
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,n-butyl acetate,CCCCOC(C)=O,0.1006,0.8255273181815121,-0.0832685505790416,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86258,72064
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,n-butyl acetate,CCCCOC(C)=O,0.1107,0.91301997903449,-0.0395197189722751,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,86259,72065
COc1cccc(C(=O)O)c1OC,278.15,n-butyl acetate,CCCCOC(C)=O,0.009225,0.0717147165035468,-1.1443917140607525,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86318,72099
COc1cccc(C(=O)O)c1OC,283.15,n-butyl acetate,CCCCOC(C)=O,0.01106,0.0856827134833016,-1.0671067882994,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86319,72100
COc1cccc(C(=O)O)c1OC,288.15,n-butyl acetate,CCCCOC(C)=O,0.01338,0.1033458312720062,-0.985707037102281,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86320,72101
COc1cccc(C(=O)O)c1OC,293.15,n-butyl acetate,CCCCOC(C)=O,0.01604,0.1236419776521185,-0.9078340570175544,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86321,72102
COc1cccc(C(=O)O)c1OC,298.15,n-butyl acetate,CCCCOC(C)=O,0.01948,0.1497593840829272,-0.824605954730009,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86322,72103
COc1cccc(C(=O)O)c1OC,303.15,n-butyl acetate,CCCCOC(C)=O,0.02345,0.1800052792741863,-0.7447147575298845,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86323,72104
COc1cccc(C(=O)O)c1OC,308.15,n-butyl acetate,CCCCOC(C)=O,0.02861,0.2195953444826457,-0.6583768713573255,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86324,72105
COc1cccc(C(=O)O)c1OC,313.15,n-butyl acetate,CCCCOC(C)=O,0.03419,0.2625067901796585,-0.5808594583554838,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86325,72106
COc1cccc(C(=O)O)c1OC,318.15,n-butyl acetate,CCCCOC(C)=O,0.04279,0.3299296994136684,-0.4815785886349555,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86326,72107
COc1cccc(C(=O)O)c1OC,323.15,n-butyl acetate,CCCCOC(C)=O,0.05058,0.390752172574783,-0.4080985986328528,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,86327,72108
NC(=O)c1nc(F)cnc1O,293.15,n-butyl acetate,CCCCOC(C)=O,0.0050199999999999,0.0382673500310401,-1.417171611116072,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86364,72145
NC(=O)c1nc(F)cnc1O,298.15,n-butyl acetate,CCCCOC(C)=O,0.00513,0.0388698244618861,-1.4103874206603813,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86365,72146
NC(=O)c1nc(F)cnc1O,303.15,n-butyl acetate,CCCCOC(C)=O,0.00582,0.043882851709345,-1.357705157729264,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86366,72147
NC(=O)c1nc(F)cnc1O,308.15,n-butyl acetate,CCCCOC(C)=O,0.00641,0.0481005139466015,-1.317850283231561,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86367,72148
NC(=O)c1nc(F)cnc1O,313.15,n-butyl acetate,CCCCOC(C)=O,0.0068099999999999,0.0508449602745107,-1.2937520876466315,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86368,72149
NC(=O)c1nc(F)cnc1O,318.15,n-butyl acetate,CCCCOC(C)=O,0.00741,0.0550978515260893,-1.2588653356047603,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86369,72150
NC(=O)c1nc(F)cnc1O,323.15,n-butyl acetate,CCCCOC(C)=O,0.00839,0.0620586059324231,-1.2071979845149232,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86370,72151
NC(=O)c1nc(F)cnc1O,328.15,n-butyl acetate,CCCCOC(C)=O,0.00894,0.0657951028475563,-1.1818064298728352,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86371,72152
NC(=O)c1nc(F)cnc1O,333.15,n-butyl acetate,CCCCOC(C)=O,0.0098599999999999,0.0722266944636095,-1.1413022606632304,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,86372,72153
COc1cc2c(cc1OC)C(=O)CC2,283.15,n-butyl acetate,CCCCOC(C)=O,0.025015,0.1965669961709236,-0.7064893989356121,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86487,72258
COc1cc2c(cc1OC)C(=O)CC2,288.15,n-butyl acetate,CCCCOC(C)=O,0.029388,0.2307337578066533,-0.6368888608035168,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86488,72259
COc1cc2c(cc1OC)C(=O)CC2,293.15,n-butyl acetate,CCCCOC(C)=O,0.035869,0.2821774112329357,-0.549477755179612,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86489,72260
COc1cc2c(cc1OC)C(=O)CC2,298.15,n-butyl acetate,CCCCOC(C)=O,0.042807,0.3371140305160787,-0.4722231719853827,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86490,72261
COc1cc2c(cc1OC)C(=O)CC2,303.15,n-butyl acetate,CCCCOC(C)=O,0.05029,0.3969424121073584,-0.4012724955495493,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86491,72262
COc1cc2c(cc1OC)C(=O)CC2,308.15,n-butyl acetate,CCCCOC(C)=O,0.059348,0.470409413484421,-0.3275239960657742,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86492,72263
COc1cc2c(cc1OC)C(=O)CC2,313.15,n-butyl acetate,CCCCOC(C)=O,0.069533,0.5541446325542663,-0.2563768689857393,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86493,72264
COc1cc2c(cc1OC)C(=O)CC2,318.15,n-butyl acetate,CCCCOC(C)=O,0.0795,0.6374258734697726,-0.1955703122505904,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86494,72265
COc1cc2c(cc1OC)C(=O)CC2,323.15,n-butyl acetate,CCCCOC(C)=O,0.08966,0.7223972118369967,-0.1412239388935314,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,86495,72266
O=C(O)COc1ccc(Cl)cc1,283.15,n-butyl acetate,CCCCOC(C)=O,0.02176,0.170420369273969,-0.7684784979813198,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86496,72267
O=C(O)COc1ccc(Cl)cc1,288.15,n-butyl acetate,CCCCOC(C)=O,0.02459,0.1921135907587409,-0.716441910605544,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86497,72268
O=C(O)COc1ccc(Cl)cc1,293.15,n-butyl acetate,CCCCOC(C)=O,0.02885,0.2253193687470295,-0.6472014741509855,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86498,72269
O=C(O)COc1ccc(Cl)cc1,298.15,n-butyl acetate,CCCCOC(C)=O,0.03342,0.2606334724039379,-0.5839698098558918,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86499,72270
O=C(O)COc1ccc(Cl)cc1,303.15,n-butyl acetate,CCCCOC(C)=O,0.03868,0.3016166884686448,-0.5205446325989078,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86500,72271
O=C(O)COc1ccc(Cl)cc1,308.15,n-butyl acetate,CCCCOC(C)=O,0.04456,0.3477288001558828,-0.4587593379885992,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86501,72272
O=C(O)COc1ccc(Cl)cc1,313.15,n-butyl acetate,CCCCOC(C)=O,0.0514,0.4018029651061823,-0.3959868626985167,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86502,72273
O=C(O)COc1ccc(Cl)cc1,318.15,n-butyl acetate,CCCCOC(C)=O,0.05931,0.4653371746903913,-0.3322322513180055,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86503,72274
O=C(O)COc1ccc(Cl)cc1,323.15,n-butyl acetate,CCCCOC(C)=O,0.06823,0.5370906602827742,-0.2699523997059021,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,86504,72275
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,n-butyl acetate,CCCCOC(C)=O,0.049749,0.401122661556293,-0.3967228017160928,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86570,72341
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,n-butyl acetate,CCCCOC(C)=O,0.05731,0.4633098643083606,-0.3341284531551804,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86571,72342
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,n-butyl acetate,CCCCOC(C)=O,0.066455,0.5395961367977543,-0.2679311682911335,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86572,72343
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,n-butyl acetate,CCCCOC(C)=O,0.076963,0.6286270799552874,-0.2016069144068334,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86573,72344
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,n-butyl acetate,CCCCOC(C)=O,0.0897139999999999,0.7390155927547949,-0.131346398173613,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86574,72345
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,n-butyl acetate,CCCCOC(C)=O,0.104688,0.8720108645629163,-0.0594781040693492,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86575,72346
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,n-butyl acetate,CCCCOC(C)=O,0.1216869999999999,1.0275652312927444,0.0118094010505555,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86576,72347
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,n-butyl acetate,CCCCOC(C)=O,0.141527,1.2159876055833572,0.0849291482474171,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86577,72348
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,n-butyl acetate,CCCCOC(C)=O,0.165027,1.449731936912831,0.1612877063163011,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,86578,72349
c1ccc2[nH]cnc2c1,283.15,n-butyl acetate,CCCCOC(C)=O,0.006398,0.0493332590536844,-1.306860193228744,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86721,72483
c1ccc2[nH]cnc2c1,288.15,n-butyl acetate,CCCCOC(C)=O,0.007592,0.0582978726558145,-1.234347292765815,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86722,72484
c1ccc2[nH]cnc2c1,293.15,n-butyl acetate,CCCCOC(C)=O,0.00873,0.0667976684388596,-1.1752386962341743,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86723,72485
c1ccc2[nH]cnc2c1,298.15,n-butyl acetate,CCCCOC(C)=O,0.01018,0.0775270220889982,-1.110546897510614,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86724,72486
c1ccc2[nH]cnc2c1,303.15,n-butyl acetate,CCCCOC(C)=O,0.01214,0.0921213229013446,-1.0356398340097082,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86725,72487
c1ccc2[nH]cnc2c1,308.15,n-butyl acetate,CCCCOC(C)=O,0.01441,0.1090100632308535,-0.9625334084456396,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86726,72488
c1ccc2[nH]cnc2c1,313.15,n-butyl acetate,CCCCOC(C)=O,0.0166,0.1251731042467495,-0.9024889772920274,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86727,72489
c1ccc2[nH]cnc2c1,318.15,n-butyl acetate,CCCCOC(C)=O,0.01821,0.1368918817450904,-0.8636223065617917,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86728,72490
c1ccc2[nH]cnc2c1,323.15,n-butyl acetate,CCCCOC(C)=O,0.02159,0.1618500030676071,-0.7908872880300529,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,86729,72491
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,288.5,n-butyl acetate,CCCCOC(C)=O,0.0153,0.1183617297125357,-0.926788696780072,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,86787,72549
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,293.5,n-butyl acetate,CCCCOC(C)=O,0.0197,0.1522637138262897,-0.8174035816450691,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,86788,72550
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,298.4,n-butyl acetate,CCCCOC(C)=O,0.0226,0.174271004734549,-0.7587748649341796,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,86789,72551
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,303.3,n-butyl acetate,CCCCOC(C)=O,0.0272,0.2096148087483688,-0.6785780388137133,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,86790,72552
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,308.3,n-butyl acetate,CCCCOC(C)=O,0.0337,0.2600292335878899,-0.5849778240591367,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,86791,72553
C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,313.2,n-butyl acetate,CCCCOC(C)=O,0.0425,0.3291674201065965,-0.4825831563520116,Cinnarizine,298-57-7,1547484.0,Yes,10.1021/acs.jced.5b00075,86792,72554
Nc1ccccn1,288.15,n-butyl acetate,CCCCOC(C)=O,0.1979,1.8801999735199235,0.2742040422305023,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800841v,86972,72710
Nc1ccccn1,293.15,n-butyl acetate,CCCCOC(C)=O,0.249,2.5147709390234514,0.4004984329511423,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800841v,86973,72711
Nc1ccccn1,298.15,n-butyl acetate,CCCCOC(C)=O,0.3088,3.367713295358892,0.527335111466693,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800841v,86974,72712
Nc1ccccn1,303.15,n-butyl acetate,CCCCOC(C)=O,0.3775,4.545843497958777,0.6576144799716884,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800841v,86975,72713
Nc1ccccn1,308.15,n-butyl acetate,CCCCOC(C)=O,0.4575,6.287677452679287,0.7984902550233322,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800841v,86976,72714
Nc1ccccn1,313.15,n-butyl acetate,CCCCOC(C)=O,0.5483,9.001218289370248,0.954301293944147,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800841v,86977,72715
Nc1ccccn1,318.15,n-butyl acetate,CCCCOC(C)=O,0.6545,13.98131276586414,1.14554795110953,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800841v,86978,72716
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.65,n-octanol,CCCCCCCCO,0.0022,0.0141511740538847,-1.8492075273501745,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87033,72771
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.0,n-octanol,CCCCCCCCO,0.003,0.0192396948758121,-1.715801819761919,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87034,72772
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,287.98,n-octanol,CCCCCCCCO,0.004,0.025567377907817,-1.5923138092657076,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87035,72773
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,292.95,n-octanol,CCCCCCCCO,0.0055,0.0350552021717784,-1.4552475238641844,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87036,72774
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,298.35,n-octanol,CCCCCCCCO,0.0076,0.0483122725396698,-1.315942533446501,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87037,72775
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.94,n-octanol,CCCCCCCCO,0.01,0.0634648616207826,-1.1974666625506438,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87038,72776
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.5,n-octanol,CCCCCCCCO,0.0131,0.0830632633754824,-1.0805910104025986,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87039,72777
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.35,n-octanol,CCCCCCCCO,0.0173,0.1096878889486719,-0.9598413218612614,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87040,72778
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,317.05,n-octanol,CCCCCCCCO,0.0226,0.1434638923228212,-0.843257390485166,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87041,72779
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,322.05,n-octanol,CCCCCCCCO,0.0307,0.1956295916008443,-0.708565451711353,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,87042,72780
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,278.15,n-octanol,CCCCCCCCO,0.0003521,0.0022616245316638,-2.645579493734826,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87225,72963
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,283.15,n-octanol,CCCCCCCCO,0.0004735,0.0030268215483994,-2.519013182885495,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87226,72964
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,288.15,n-octanol,CCCCCCCCO,0.0007297,0.0046481738107376,-2.332717640593433,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87227,72965
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,293.15,n-octanol,CCCCCCCCO,0.000945,0.0059939562467891,-2.222286431535084,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87228,72966
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,298.15,n-octanol,CCCCCCCCO,0.001254,0.0079235657788411,-2.101079332353623,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87229,72967
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,303.15,n-octanol,CCCCCCCCO,0.001716,0.0107996149844115,-1.966591727209908,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87230,72968
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,308.15,n-octanol,CCCCCCCCO,0.002211,0.0138582932044981,-1.8582902543932476,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87231,72969
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,313.15,n-octanol,CCCCCCCCO,0.00298,0.0186184621337539,-1.7300561941606476,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87232,72970
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,318.15,n-octanol,CCCCCCCCO,0.003852,0.0239684639224539,-1.6203597978970194,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87233,72971
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,323.15,n-octanol,CCCCCCCCO,0.00516,0.0319834032591594,-1.495075326142162,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,87234,72972
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,298.15,n-octanol,CCCCCCCCO,0.0007099999999999,0.0044837871854101,-2.3483550085648823,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,87284,73022
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,303.15,n-octanol,CCCCCCCCO,0.00077,0.0048413932520148,-2.315029639473635,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,87285,73023
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,308.15,n-octanol,CCCCCCCCO,0.00083,0.0051951539452666,-2.2844015786959755,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,87286,73024
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,313.15,n-octanol,CCCCCCCCO,0.0009,0.0056113190478597,-2.2509350375190054,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,87287,73025
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,318.15,n-octanol,CCCCCCCCO,0.00098,0.0060803654693323,-2.2160703160325,Daidzein,486-66-8,5281708.0,No,10.1016/j.molliq.2016.11.036,87288,73026
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.15,n-octanol,CCCCCCCCO,0.0002,0.0012623943652134,-2.898804952634464,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,87309,73047
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.15,n-octanol,CCCCCCCCO,0.0002099999999999,0.0013196404097253,-2.8795443940572567,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,87310,73048
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.15,n-octanol,CCCCCCCCO,0.00023,0.0014387570014876,-2.8420125499303084,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,87311,73049
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.15,n-octanol,CCCCCCCCO,0.00025,0.0015576863273364,-2.807519992120435,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,87312,73050
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.15,n-octanol,CCCCCCCCO,0.00027,0.0016740130161843,-2.776241169499837,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2016.11.036,87313,73051
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,288.15,n-octanol,CCCCCCCCO,4.34e-05,0.0002762673558557,-3.558670428906449,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,87445,73153
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,293.15,n-octanol,CCCCCCCCO,5.22e-05,0.0003307991092105,-3.480435668603986,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,87446,73154
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,298.15,n-octanol,CCCCCCCCO,6.52e-05,0.0004114850837744,-3.3856459032265915,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,87447,73155
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,303.15,n-octanol,CCCCCCCCO,8.06e-05,0.0005064250120954,-3.295484852858835,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,87448,73156
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,308.15,n-octanol,CCCCCCCCO,9.61e-05,0.0006010697062638,-3.2210751597938048,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,87449,73157
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,313.15,n-octanol,CCCCCCCCO,0.0001176,0.000732638622769,-3.135110190212392,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,87450,73158
CCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1,318.15,n-octanol,CCCCCCCCO,0.0001399,0.0008672738815068,-3.0618437324615715,"N-(5-ethyl-1,3,4-thiadiazole-2-yl)-4-nitrobenzamide",313662-95-2,691342.0,No,10.1016/j.tca.2017.09.010,87451,73159
CC(C)(C)c1ccc(C(=O)O)cc1,293.15,n-octanol,CCCCCCCCO,0.1045,0.7394722107010118,-0.131078142107893,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87521,73229
CC(C)(C)c1ccc(C(=O)O)cc1,298.15,n-octanol,CCCCCCCCO,0.1151,0.8208415138308451,-0.0857406873544087,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87522,73230
CC(C)(C)c1ccc(C(=O)O)cc1,303.15,n-octanol,CCCCCCCCO,0.1256,0.9024529943038856,-0.0445754097503789,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87523,73231
CC(C)(C)c1ccc(C(=O)O)cc1,308.15,n-octanol,CCCCCCCCO,0.1374,0.9961781086787456,-0.001663006253991,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87524,73232
CC(C)(C)c1ccc(C(=O)O)cc1,313.15,n-octanol,CCCCCCCCO,0.1475,1.0777773306689045,0.0325290446627332,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87525,73233
CC(C)(C)c1ccc(C(=O)O)cc1,318.15,n-octanol,CCCCCCCCO,0.1585,1.1674893760180804,0.0672529372401056,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87526,73234
CC(C)(C)c1ccc(C(=O)O)cc1,323.15,n-octanol,CCCCCCCCO,0.1702,1.264778097855334,0.1020143363177886,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87527,73235
CC(C)(C)c1ccc(C(=O)O)cc1,328.15,n-octanol,CCCCCCCCO,0.1816,1.363047777699701,0.1345110790391309,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87528,73236
CC(C)(C)c1ccc(C(=O)O)cc1,333.15,n-octanol,CCCCCCCCO,0.1928,1.4605449799433812,0.1645149363457918,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,87529,73237
CCc1ccc(N=C2SCC3CCCN2C3)cc1,293.15,n-octanol,CCCCCCCCO,0.0124,0.0795631119863937,-1.0992882384675753,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,87540,73248
CCc1ccc(N=C2SCC3CCCN2C3)cc1,298.15,n-octanol,CCCCCCCCO,0.0139,0.0889553403312641,-1.0508279744290656,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,87541,73249
CCc1ccc(N=C2SCC3CCCN2C3)cc1,303.15,n-octanol,CCCCCCCCO,0.0163,0.1041046270853031,-0.9825299671949796,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,87542,73250
CCc1ccc(N=C2SCC3CCCN2C3)cc1,310.15,n-octanol,CCCCCCCCO,0.0194,0.1235082425479528,-0.9083040580023606,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,87543,73251
CCc1ccc(N=C2SCC3CCCN2C3)cc1,315.15,n-octanol,CCCCCCCCO,0.0224,0.1424074930810603,-0.8464671587459186,(4-ethyl-phenyl)-[3-thia-1-aza-bicyclo[3.3.1]non-2-ylidene]-amin,,,No,10.1021/acs.jced.7b00641,87544,73252
COc1c(Cl)cccc1NS(=O)(=O)c1ccc(N)cc1,298.0,n-octanol,CCCCCCCCO,0.00383,0.0242621909834797,-1.615069982980158,4-amino-N-(2-methoxy-3-chlorophenyl)-benzenesulfonamide,,,No,10.1021/je500918t,87790,73460
O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1,298.0,n-octanol,CCCCCCCCO,0.0421,0.2773490127429395,-0.5569733757056674,N-(4-chlorophenyl)-benzene-sulfonamide,4750-28-1,20865.0,No,10.1021/je500918t,87813,73483
O=C(O)c1ccccc1,295.3,n-octanol,CCCCCCCCO,0.1665,1.2635901012726265,0.1016062150650876,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87884,73554
O=C(O)c1ccccc1,297.65,n-octanol,CCCCCCCCO,0.1801,1.3866011581129996,0.1419515585930826,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87885,73555
O=C(O)c1ccccc1,300.15,n-octanol,CCCCCCCCO,0.1922,1.4986147316657858,0.1756899974798279,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87886,73556
O=C(O)c1ccccc1,301.85,n-octanol,CCCCCCCCO,0.2033,1.6048342764278385,0.2054301915390662,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87887,73557
O=C(O)c1ccccc1,304.25,n-octanol,CCCCCCCCO,0.2114,1.6823351538083768,0.2259125199695443,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87888,73558
O=C(O)c1ccccc1,305.25,n-octanol,CCCCCCCCO,0.2194,1.762329411059664,0.2460870891125115,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87889,73559
O=C(O)c1ccccc1,307.75,n-octanol,CCCCCCCCO,0.2274,1.841408014014564,0.2651500289179585,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87890,73560
O=C(O)c1ccccc1,309.35,n-octanol,CCCCCCCCO,0.235,1.9191200335259009,0.2831021390229371,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87891,73561
O=C(O)c1ccccc1,312.3,n-octanol,CCCCCCCCO,0.2499,2.075869351339142,0.3172000169134342,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87892,73562
O=C(O)c1ccccc1,313.95,n-octanol,CCCCCCCCO,0.2655,2.2489777176565893,0.3519851525691465,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87893,73563
O=C(O)c1ccccc1,317.15,n-octanol,CCCCCCCCO,0.2793,2.4042740122590147,0.3809839621786832,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87894,73564
O=C(O)c1ccccc1,320.85,n-octanol,CCCCCCCCO,0.2897,2.521914598431978,0.4017303756320965,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87895,73565
O=C(O)c1ccccc1,322.15,n-octanol,CCCCCCCCO,0.3,2.6469056941544067,0.4227384682231625,Benzoic acid,65-85-0,243.0,Yes,10.1021/je700677d,87896,73566
CCOC(=O)c1ccc(N)cc1,298.15,n-octanol,CCCCCCCCO,0.0628,0.4228687071178976,-0.3737944520696027,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,87997,73647
CCOC(=O)c1ccc(N)cc1,303.15,n-octanol,CCCCCCCCO,0.0753,0.5116102281744901,-0.2910607816379931,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,87998,73648
CCOC(=O)c1ccc(N)cc1,308.15,n-octanol,CCCCCCCCO,0.0916,0.6306349893925481,-0.2002219370474369,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,87999,73649
CCOC(=O)c1ccc(N)cc1,313.15,n-octanol,CCCCCCCCO,0.1131,0.7943636488481248,-0.0999806379591559,Benzocaine,94-09-7,2337.0,Yes,10.1023/a:1021825509697,88000,73650
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,278.75,chloroform,ClC(Cl)Cl,0.00533,0.0680346600140564,-1.1672697811476451,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,88009,73659
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,289.45,chloroform,ClC(Cl)Cl,0.00624,0.0786490895804877,-1.1043063002811122,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,88010,73660
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,296.95,chloroform,ClC(Cl)Cl,0.00701,0.0875762023413069,-1.0576138915025854,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,88011,73661
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,298.15,chloroform,ClC(Cl)Cl,0.00725,0.0904655554526081,-1.043516745925396,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,88012,73662
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,303.95,chloroform,ClC(Cl)Cl,0.00747,0.0925239541722155,-1.0337458151742478,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,88013,73663
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,308.35,chloroform,ClC(Cl)Cl,0.00771,0.094973121900007,-1.0223992858914637,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,88014,73664
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,313.15,chloroform,ClC(Cl)Cl,0.00799,0.0978305359583496,-1.009525567213252,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,88015,73665
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,283.2,chloroform,ClC(Cl)Cl,3.83e-07,4.835490169019323e-06,-5.315559495332723,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,88087,73731
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,293.2,chloroform,ClC(Cl)Cl,8.76e-07,1.091971499983744e-05,-4.961788696394391,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,88088,73732
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,303.2,chloroform,ClC(Cl)Cl,1.6e-06,1.9688893034504485e-05,-4.705778700444951,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,88089,73733
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,313.2,chloroform,ClC(Cl)Cl,2.36e-06,2.8663824663832058e-05,-4.542665861406386,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,88090,73734
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,323.2,chloroform,ClC(Cl)Cl,3.2e-06,3.835462208978072e-05,-4.416182292024526,Daidzin,552-66-9,107971.0,No,10.1016/j.jct.2015.04.025,88091,73735
COc1cc(Cl)nc(N)n1,273.15,chloroform,ClC(Cl)Cl,0.002368,0.0303418154092726,-1.5179584380963345,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88126,73770
COc1cc(Cl)nc(N)n1,278.15,chloroform,ClC(Cl)Cl,0.003062,0.0390253736784215,-1.4086529297594717,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88127,73771
COc1cc(Cl)nc(N)n1,283.15,chloroform,ClC(Cl)Cl,0.003894,0.049355661602515,-1.306663022088557,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88128,73772
COc1cc(Cl)nc(N)n1,288.15,chloroform,ClC(Cl)Cl,0.004917,0.0619942744477039,-1.207648418414484,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88129,73773
COc1cc(Cl)nc(N)n1,293.15,chloroform,ClC(Cl)Cl,0.006118,0.0767485201211333,-1.114929989914906,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88130,73774
COc1cc(Cl)nc(N)n1,298.15,chloroform,ClC(Cl)Cl,0.007576,0.0945644390884887,-1.0242721491279518,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88131,73775
COc1cc(Cl)nc(N)n1,303.15,chloroform,ClC(Cl)Cl,0.009242,0.1148086746760227,-0.940025296418892,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88132,73776
COc1cc(Cl)nc(N)n1,308.15,chloroform,ClC(Cl)Cl,0.0114,0.1409724632866479,-0.8508657115331749,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88133,73777
COc1cc(Cl)nc(N)n1,313.15,chloroform,ClC(Cl)Cl,0.01377,0.1695896854594023,-0.7706005653121263,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88134,73778
COc1cc(Cl)nc(N)n1,318.15,chloroform,ClC(Cl)Cl,0.01657,0.2032437733829903,-0.691982750662951,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88135,73779
COc1cc(Cl)nc(N)n1,323.15,chloroform,ClC(Cl)Cl,0.01971,0.2410057233175712,-0.6179726438329096,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,88136,73780
S=c1[nH]c2ccccc2s1,273.15,chloroform,ClC(Cl)Cl,0.006832,0.0879337054941369,-1.055844625445919,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88145,73789
S=c1[nH]c2ccccc2s1,275.65,chloroform,ClC(Cl)Cl,0.007199,0.0924238441296621,-1.0342159720910575,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88146,73790
S=c1[nH]c2ccccc2s1,278.15,chloroform,ClC(Cl)Cl,0.007657,0.0980408054773107,-1.0085931293567776,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88147,73791
S=c1[nH]c2ccccc2s1,280.65,chloroform,ClC(Cl)Cl,0.008163,0.1042440321114938,-0.98194879865862,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88148,73792
S=c1[nH]c2ccccc2s1,283.15,chloroform,ClC(Cl)Cl,0.00865,0.1101629820019261,-0.9579643166740331,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88149,73793
S=c1[nH]c2ccccc2s1,285.65,chloroform,ClC(Cl)Cl,0.009224,0.1171752468664814,-0.9311641228289792,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88150,73794
S=c1[nH]c2ccccc2s1,288.15,chloroform,ClC(Cl)Cl,0.009723,0.1231839918474199,-0.9094457264576736,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88151,73795
S=c1[nH]c2ccccc2s1,290.65,chloroform,ClC(Cl)Cl,0.01036,0.1309204249658454,-0.8829925936480073,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88152,73796
S=c1[nH]c2ccccc2s1,293.15,chloroform,ClC(Cl)Cl,0.01088,0.1371435144916658,-0.8628247253330916,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88153,73797
S=c1[nH]c2ccccc2s1,295.65,chloroform,ClC(Cl)Cl,0.01149,0.1444371596112213,-0.8403210606585461,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88154,73798
S=c1[nH]c2ccccc2s1,298.15,chloroform,ClC(Cl)Cl,0.01209,0.1515982062197796,-0.8193059374471076,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88155,73799
S=c1[nH]c2ccccc2s1,300.65,chloroform,ClC(Cl)Cl,0.01277,0.1597017383226409,-0.7966903566240594,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88156,73800
S=c1[nH]c2ccccc2s1,303.15,chloroform,ClC(Cl)Cl,0.01347,0.1680481076668252,-0.7745663736109446,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88157,73801
S=c1[nH]c2ccccc2s1,305.65,chloroform,ClC(Cl)Cl,0.01417,0.1763127892641994,-0.7537161839830536,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88158,73802
S=c1[nH]c2ccccc2s1,308.15,chloroform,ClC(Cl)Cl,0.01489,0.1847821488797255,-0.7333399866737911,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88159,73803
S=c1[nH]c2ccccc2s1,310.65,chloroform,ClC(Cl)Cl,0.01564,0.19362402656296,-0.7130407526253659,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88160,73804
S=c1[nH]c2ccccc2s1,313.15,chloroform,ClC(Cl)Cl,0.01647,0.203399411143259,-0.6916503087269587,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88161,73805
S=c1[nH]c2ccccc2s1,315.65,chloroform,ClC(Cl)Cl,0.01717,0.211499877096894,-0.6746898806584719,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88162,73806
S=c1[nH]c2ccccc2s1,318.15,chloroform,ClC(Cl)Cl,0.01819,0.2234824590020069,-0.6507565586957674,2-mercaptobenzothiazole,149-30-4,697993.0,No,10.1016/j.jct.2017.05.013,88163,73807
Cc1ncc([N+](=O)[O-])n1CCO,293.15,chloroform,ClC(Cl)Cl,0.001278,0.0159544412762274,-1.7971184001762108,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,88187,73830
Cc1ncc([N+](=O)[O-])n1CCO,297.55,chloroform,ClC(Cl)Cl,0.0016,0.0198651761631121,-1.701907579295843,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,88188,73831
Cc1ncc([N+](=O)[O-])n1CCO,302.55,chloroform,ClC(Cl)Cl,0.00226,0.0278970504300196,-1.5544417124856675,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,88189,73832
Cc1ncc([N+](=O)[O-])n1CCO,307.55,chloroform,ClC(Cl)Cl,0.002884,0.0353906653607345,-1.4511112723503587,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,88190,73833
Cc1ncc([N+](=O)[O-])n1CCO,312.35,chloroform,ClC(Cl)Cl,0.0036,0.0439314512189937,-1.3572244501380246,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,88191,73834
Cc1ncc([N+](=O)[O-])n1CCO,317.85,chloroform,ClC(Cl)Cl,0.00418,0.0506699017187795,-1.2952499380821945,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.jct.2024.107430,88192,73835
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,288.15,chloroform,ClC(Cl)Cl,5.208e-05,0.0006534378307373,-3.1847957256841903,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88217,73859
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,293.15,chloroform,ClC(Cl)Cl,5.437e-05,0.000677919785001,-3.1688216910774187,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88218,73860
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,298.15,chloroform,ClC(Cl)Cl,5.856e-05,0.0007254569477356,-3.139388355680587,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88219,73861
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,303.15,chloroform,ClC(Cl)Cl,6.657e-05,0.0008193770509144,-3.086516203918136,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88220,73862
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,308.15,chloroform,ClC(Cl)Cl,7.725e-05,0.0009444567653465,-3.024817918103384,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88221,73863
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,313.15,chloroform,ClC(Cl)Cl,9.576e-05,0.001163240276608,-2.93433056899726,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88222,73864
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,318.15,chloroform,ClC(Cl)Cl,0.00012079,0.001457208300196,-2.836478363700325,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88223,73865
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,323.15,chloroform,ClC(Cl)Cl,0.00014926,0.0017893840802343,-2.747296430800203,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88224,73866
COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nccc(N4CCOCC4)c3c2)cc1C(N)=O,328.15,chloroform,ClC(Cl)Cl,0.00018792,0.0022379165428433,-2.650156113365495,3-(4-fluorophenylsulfonamido)-2-methoxy-5-(4-morpholinoquinolin-6-yl)benzamide,,,No,10.1016/j.molliq.2015.01.045,88225,73867
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,283.2,chloroform,ClC(Cl)Cl,0.0031308,0.0396514169563291,-1.4017412884139842,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,88541,74183
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,288.2,chloroform,ClC(Cl)Cl,0.0036094,0.0454452398525234,-1.3425116000998356,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,88542,74184
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,293.2,chloroform,ClC(Cl)Cl,0.0037433,0.0468371214603672,-1.3294098038706677,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,88543,74185
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,299.2,chloroform,ClC(Cl)Cl,0.0041353,0.0513639571187696,-1.2893415252693277,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,88544,74186
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,303.2,chloroform,ClC(Cl)Cl,0.0045748,0.0565541010375858,-1.2475358966020966,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,88545,74187
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,308.2,chloroform,ClC(Cl)Cl,0.0059003,0.0725628449554628,-1.1392856983261652,Dalbergin,482-83-7,442768.0,No,10.1021/acs.jced.5b00098,88546,74188
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,chloroform,ClC(Cl)Cl,0.0005352,0.0068450848568365,-2.1646211636545463,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88570,74212
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,chloroform,ClC(Cl)Cl,0.0005768,0.0073561382944042,-2.1333501146797347,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88571,74213
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,chloroform,ClC(Cl)Cl,0.0006252,0.0079487824186548,-2.09969939075949,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88572,74214
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,chloroform,ClC(Cl)Cl,0.0007222,0.0091246839679565,-2.039782168334435,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88573,74215
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,chloroform,ClC(Cl)Cl,0.0007745,0.009755509907447,-2.010750025684842,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88574,74216
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,chloroform,ClC(Cl)Cl,0.0008365,0.0105036457167876,-1.9786599352276972,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88575,74217
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,chloroform,ClC(Cl)Cl,0.000959,0.0119682501565676,-1.9219693418992707,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88576,74218
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,chloroform,ClC(Cl)Cl,0.00102,0.0126877132848032,-1.8966166440424503,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88577,74219
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,chloroform,ClC(Cl)Cl,0.001087,0.0134799109184582,-1.8703129778118148,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88578,74220
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,chloroform,ClC(Cl)Cl,0.001241,0.0152928138737606,-1.8155125971637625,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88579,74221
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,chloroform,ClC(Cl)Cl,0.001313,0.016126916054608,-1.792448674676686,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88580,74222
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,chloroform,ClC(Cl)Cl,0.001404,0.0171880785180351,-1.7647726710533236,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88581,74223
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,chloroform,ClC(Cl)Cl,0.001598,0.0194408404582607,-1.7112849637670016,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88582,74224
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,chloroform,ClC(Cl)Cl,0.001685,0.0204338658215698,-1.6896494627286722,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88583,74225
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,chloroform,ClC(Cl)Cl,0.001784,0.0215580024407195,-1.6663914832424442,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88584,74226
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,chloroform,ClC(Cl)Cl,0.002006,0.0240934117505382,-1.618101697323409,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,88585,74227
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,chloroform,ClC(Cl)Cl,0.06459,0.8609117570572267,-0.0650413611910726,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,88606,74248
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,chloroform,ClC(Cl)Cl,0.07003,0.932825330694114,-0.030199669241032,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,88607,74249
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,chloroform,ClC(Cl)Cl,0.07515,1.000078316774334,3.401121112698036e-05,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,88608,74250
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,chloroform,ClC(Cl)Cl,0.08073,1.0735985305821607,0.0308419084131285,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,88609,74251
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,chloroform,ClC(Cl)Cl,0.08603,1.1433039020307454,0.0581616857165555,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,88610,74252
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,chloroform,ClC(Cl)Cl,0.09226,1.2259991538466384,0.0884901704435197,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,88611,74253
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,chloroform,ClC(Cl)Cl,0.09842,1.3085020154589222,0.1167743959113329,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,88612,74254
O=C(O)c1ccccc1,278.15,chloroform,ClC(Cl)Cl,0.074,1.0153850554459622,0.0066307671194867,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,88716,74348
O=C(O)c1ccccc1,283.15,chloroform,ClC(Cl)Cl,0.086,1.1879518612026678,0.0747988422970002,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,88717,74349
O=C(O)c1ccccc1,293.15,chloroform,ClC(Cl)Cl,0.114,1.6042294773431902,0.2052664921373799,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,88718,74350
O=C(O)c1ccccc1,303.15,chloroform,ClC(Cl)Cl,0.151,2.1889991061705434,0.3402455842334045,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,88719,74351
O=C(O)c1ccccc1,313.15,chloroform,ClC(Cl)Cl,0.196,2.9610362635048046,0.4714437261814613,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,88720,74352
O=C(O)c1ccccc1,323.15,chloroform,ClC(Cl)Cl,0.253,4.059711983688411,0.6084952236432641,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,88721,74353
CC1(C)COP(=O)(C(C)(C)O)OC1,278.9,chloroform,ClC(Cl)Cl,0.0132,0.1698027735819123,-0.7700552202081913,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88797,74429
CC1(C)COP(=O)(C(C)(C)O)OC1,283.85,chloroform,ClC(Cl)Cl,0.0139,0.1778188440730432,-0.7500222172505793,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88798,74430
CC1(C)COP(=O)(C(C)(C)O)OC1,288.55,chloroform,ClC(Cl)Cl,0.0147,0.1870846271908084,-0.7279618971632383,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88799,74431
CC1(C)COP(=O)(C(C)(C)O)OC1,293.85,chloroform,ClC(Cl)Cl,0.0174,0.220555094452415,-0.6564829062962764,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88800,74432
CC1(C)COP(=O)(C(C)(C)O)OC1,298.3,chloroform,ClC(Cl)Cl,0.0212,0.2682245967370593,-0.5715013989774408,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88801,74433
CC1(C)COP(=O)(C(C)(C)O)OC1,303.25,chloroform,ClC(Cl)Cl,0.0244,0.3077446014403853,-0.5118095568701322,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88802,74434
CC1(C)COP(=O)(C(C)(C)O)OC1,308.05,chloroform,ClC(Cl)Cl,0.03023,0.3811752868759879,-0.4188752641756469,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88803,74435
CC1(C)COP(=O)(C(C)(C)O)OC1,313.15,chloroform,ClC(Cl)Cl,0.0364,0.4588262916763361,-0.3383517041038131,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88804,74436
CC1(C)COP(=O)(C(C)(C)O)OC1,317.75,chloroform,ClC(Cl)Cl,0.0421,0.5306083297601178,-0.2752259365239509,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88805,74437
CC1(C)COP(=O)(C(C)(C)O)OC1,322.75,chloroform,ClC(Cl)Cl,0.0508,0.6418490939519866,-0.1925670675194033,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,88806,74438
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,298.15,chloroform,ClC(Cl)Cl,0.0135,0.1695203428869441,-0.7707781778536731,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,88836,74468
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,303.15,chloroform,ClC(Cl)Cl,0.0136,0.1696923140101913,-0.77033782803327,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,88837,74469
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,308.15,chloroform,ClC(Cl)Cl,0.0139,0.1723232531443204,-0.7636561152920814,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,88838,74470
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,313.15,chloroform,ClC(Cl)Cl,0.0148,0.1824656068315993,-0.7388189841986715,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,88839,74471
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,318.15,chloroform,ClC(Cl)Cl,0.016,0.1961386029782829,-0.7074369223417054,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,88840,74472
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,323.15,chloroform,ClC(Cl)Cl,0.0181,0.2209564171498426,-0.6556933808756371,Fluconazole,86386-73-4,3365.0,Yes,10.1021/je4010257,88841,74473
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,288.2,chloroform,ClC(Cl)Cl,1.3689e-06,1.717336204145217e-05,-4.765144674372148,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88851,74483
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,293.2,chloroform,ClC(Cl)Cl,1.6066e-06,2.0026971388269292e-05,-4.698384722639143,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88852,74484
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,298.2,chloroform,ClC(Cl)Cl,1.8796e-06,2.3279787848330915e-05,-4.633020981784994,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88853,74485
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,303.2,chloroform,ClC(Cl)Cl,2.2653e-06,2.787579941521341e-05,-4.554772669176511,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88854,74486
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,308.2,chloroform,ClC(Cl)Cl,2.8769e-06,3.517192725233575e-05,-4.453803833783638,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88855,74487
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,313.2,chloroform,ClC(Cl)Cl,3.3013e-06,4.009659891365695e-05,-4.396892463680912,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88856,74488
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,318.2,chloroform,ClC(Cl)Cl,3.9001e-06,4.7057699664675575e-05,-4.327369306385567,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88857,74489
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,323.2,chloroform,ClC(Cl)Cl,4.463e-06,5.349277955743784e-05,-4.271704834987871,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88858,74490
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,328.2,chloroform,ClC(Cl)Cl,5.8207e-06,6.930073613942915e-05,-4.159262152118439,Daidzein,486-66-8,5281708.0,No,10.1021/je4010905,88859,74491
Nc1ccc(Cc2ccc(N)cc2)cc1,293.15,chloroform,ClC(Cl)Cl,0.1235,1.7567517703022306,0.2447103998538288,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,88870,74502
Nc1ccc(Cc2ccc(N)cc2)cc1,298.15,chloroform,ClC(Cl)Cl,0.1423,2.05520256483612,0.3128546332461638,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,88871,74503
Nc1ccc(Cc2ccc(N)cc2)cc1,303.15,chloroform,ClC(Cl)Cl,0.1652,2.435588583981954,0.3866039297751348,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,88872,74504
Nc1ccc(Cc2ccc(N)cc2)cc1,308.15,chloroform,ClC(Cl)Cl,0.197,2.99916751976366,0.4770007241380224,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,88873,74505
Nc1ccc(Cc2ccc(N)cc2)cc1,313.15,chloroform,ClC(Cl)Cl,0.2301,3.630161968840999,0.5599260026131416,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,88874,74506
Nc1ccc(Cc2ccc(N)cc2)cc1,318.15,chloroform,ClC(Cl)Cl,0.2685,4.427597698331705,0.6461681530079562,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,88875,74507
Nc1ccc(Cc2ccc(N)cc2)cc1,323.15,chloroform,ClC(Cl)Cl,0.3064,5.295109929953536,0.7238749807752575,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,88876,74508
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,277.7,chloroform,ClC(Cl)Cl,0.001195,0.015210485369585,-1.817856927303397,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88881,74513
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,283.3,chloroform,ClC(Cl)Cl,0.001309,0.0165460782940288,-1.7813049249751476,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88882,74514
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,287.7,chloroform,ClC(Cl)Cl,0.001457,0.0183169193569076,-1.7371475666287426,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88883,74515
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,292.7,chloroform,ClC(Cl)Cl,0.001615,0.0201771450116921,-1.695140284748503,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88884,74516
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,297.75,chloroform,ClC(Cl)Cl,0.001794,0.022272410904093,-1.6522327696892312,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88885,74517
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,302.85,chloroform,ClC(Cl)Cl,0.002012,0.0248199397540009,-1.6051992770087922,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88886,74518
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,307.8,chloroform,ClC(Cl)Cl,0.002252,0.0276086256840295,-1.5589552113505036,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88887,74519
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,313.4,chloroform,ClC(Cl)Cl,0.002592,0.0315550526643728,-1.500931090665012,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88888,74520
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,317.8,chloroform,ClC(Cl)Cl,0.002935,0.0355359571704006,-1.4493319822273292,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88889,74521
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,323.0,chloroform,ClC(Cl)Cl,0.003351,0.0403101466655634,-1.3945856216949013,Irbesartan,138402-11-6,3749.0,No,10.1021/je700296x,88890,74522
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,278.15,chloroform,ClC(Cl)Cl,0.0254,0.3311443455403909,-0.4799826563548928,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88904,74536
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,283.15,chloroform,ClC(Cl)Cl,0.0265,0.3436817767368977,-0.4638434951319788,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88905,74537
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,288.15,chloroform,ClC(Cl)Cl,0.0281,0.3627399742959956,-0.4404045821103421,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88906,74538
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,293.15,chloroform,ClC(Cl)Cl,0.0287,0.3684036044637058,-0.4336761293138431,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88907,74539
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,297.15,chloroform,ClC(Cl)Cl,0.0293,0.3743549672063719,-0.4267163999714814,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88908,74540
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.15,chloroform,ClC(Cl)Cl,0.0299,0.3793420710369168,-0.420968989076919,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88909,74541
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.15,chloroform,ClC(Cl)Cl,0.0308,0.388496718031108,-0.410612645709914,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88910,74542
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.15,chloroform,ClC(Cl)Cl,0.0316,0.3963473925279046,-0.4019239945778548,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88911,74543
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.15,chloroform,ClC(Cl)Cl,0.0326,0.4064898543634064,-0.3909502895507861,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88912,74544
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,323.15,chloroform,ClC(Cl)Cl,0.0334,0.4141855853107593,-0.3828050197084521,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,88913,74545
Nc1ccccn1,288.15,chloroform,ClC(Cl)Cl,0.3092,5.615621607978968,0.7493978364609277,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88949,74581
Nc1ccccn1,290.15,chloroform,ClC(Cl)Cl,0.3245,6.011623189128641,0.7789917510215288,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88950,74582
Nc1ccccn1,292.15,chloroform,ClC(Cl)Cl,0.3496,6.709376794935671,0.8266821823016137,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88951,74583
Nc1ccccn1,294.15,chloroform,ClC(Cl)Cl,0.3705,7.3277358664385535,0.8649698064818967,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88952,74584
Nc1ccccn1,296.15,chloroform,ClC(Cl)Cl,0.3921,8.009865075687554,0.9036252005564108,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88953,74585
Nc1ccccn1,298.15,chloroform,ClC(Cl)Cl,0.4155,8.80585755298124,0.9447716558618018,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88954,74586
Nc1ccccn1,300.15,chloroform,ClC(Cl)Cl,0.4392,9.675480032748922,0.9856725210193544,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88955,74587
Nc1ccccn1,302.15,chloroform,ClC(Cl)Cl,0.4649,10.705754490746513,1.029617279722118,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88956,74588
Nc1ccccn1,304.15,chloroform,ClC(Cl)Cl,0.4908,11.846236784257634,1.0735804091312589,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88957,74589
Nc1ccccn1,306.15,chloroform,ClC(Cl)Cl,0.5198,13.269268908482037,1.1228469953769684,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88958,74590
Nc1ccccn1,308.15,chloroform,ClC(Cl)Cl,0.5485,14.851452156950772,1.1717689205163158,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88959,74591
Nc1ccccn1,310.15,chloroform,ClC(Cl)Cl,0.5796,16.812291699607126,1.2256269165719635,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88960,74592
Nc1ccccn1,312.15,chloroform,ClC(Cl)Cl,0.6112,19.1195669156734,1.2814780506878098,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88961,74593
Nc1ccccn1,314.15,chloroform,ClC(Cl)Cl,0.6452,22.05913209512146,1.3435884213537432,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88962,74594
Nc1ccccn1,316.15,chloroform,ClC(Cl)Cl,0.681,25.827822756943245,1.412087797404484,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88963,74595
Nc1ccccn1,318.15,chloroform,ClC(Cl)Cl,0.7182,30.74274235815709,1.487742605450428,2-aminopyridine,504-29-0,10439.0,No,10.1021/je800768x,88964,74596
Oc1ccc(Cl)c2cccnc12,278.15,n-propyl acetate,CCCOC(C)=O,0.01496,0.1346096259581888,-0.8709238825262567,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89094,74726
Oc1ccc(Cl)c2cccnc12,283.15,n-propyl acetate,CCCOC(C)=O,0.01781,0.1597188802930294,-0.7966437430824033,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89095,74727
Oc1ccc(Cl)c2cccnc12,288.15,n-propyl acetate,CCCOC(C)=O,0.02128,0.1903151833508643,-0.7205265623043952,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89096,74728
Oc1ccc(Cl)c2cccnc12,293.15,n-propyl acetate,CCCOC(C)=O,0.02507,0.2236641452970409,-0.6504036303319848,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89097,74729
Oc1ccc(Cl)c2cccnc12,298.15,n-propyl acetate,CCCOC(C)=O,0.02972,0.2647283198587416,-0.5771995966643021,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89098,74730
Oc1ccc(Cl)c2cccnc12,303.15,n-propyl acetate,CCCOC(C)=O,0.03551,0.3161631189199715,-0.5000887927963755,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89099,74731
Oc1ccc(Cl)c2cccnc12,308.15,n-propyl acetate,CCCOC(C)=O,0.04157,0.370122804039643,-0.4316541562896951,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89100,74732
Oc1ccc(Cl)c2cccnc12,313.15,n-propyl acetate,CCCOC(C)=O,0.04948,0.4412348026105341,-0.3553302396914796,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89101,74733
Oc1ccc(Cl)c2cccnc12,318.15,n-propyl acetate,CCCOC(C)=O,0.05868,0.5250224189141443,-0.2798221514458078,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89102,74734
Oc1ccc(Cl)c2cccnc12,323.15,n-propyl acetate,CCCOC(C)=O,0.0695699999999999,0.6256195798812167,-0.2036896677146689,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,89103,74735
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,283.15,n-propyl acetate,CCCOC(C)=O,0.002948,0.0260433900733529,-1.5843024842235802,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89210,74832
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,288.15,n-propyl acetate,CCCOC(C)=O,0.003359,0.0295006463798799,-1.5301684682204924,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89211,74833
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,293.15,n-propyl acetate,CCCOC(C)=O,0.003868,0.0337741979056262,-1.471414956126712,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89212,74834
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,298.15,n-propyl acetate,CCCOC(C)=O,0.004465,0.0387626632141884,-1.4115863921090916,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89213,74835
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,303.15,n-propyl acetate,CCCOC(C)=O,0.005084,0.0438810883788957,-1.3577226091947123,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89214,74836
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,308.15,n-propyl acetate,CCCOC(C)=O,0.005871,0.0503959406578965,-1.2976044441274053,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89215,74837
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,313.15,n-propyl acetate,CCCOC(C)=O,0.007012,0.0598548347222625,-1.2229007640813394,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89216,74838
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,318.15,n-propyl acetate,CCCOC(C)=O,0.008476,0.0719967258464905,-1.1426872532789274,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89217,74839
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21,323.15,n-propyl acetate,CCCOC(C)=O,0.01029,0.0869920269648621,-1.0605205497243648,2-anilino-6-(dibutylamino)-3-methylfluoran,89331-94-2,3534526.0,No,10.1016/j.jct.2024.107314,89218,74840
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,278.15,n-propyl acetate,CCCOC(C)=O,0.00227,0.0201656031728955,-1.6953887832897625,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89243,74865
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,n-propyl acetate,CCCOC(C)=O,0.00268,0.0236694469901305,-1.6258118887519637,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89244,74866
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,n-propyl acetate,CCCOC(C)=O,0.00342,0.030038221543436,-1.5223257839427138,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89245,74867
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,n-propyl acetate,CCCOC(C)=O,0.00417,0.0364222121434828,-1.4386336803826163,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89246,74868
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,n-propyl acetate,CCCOC(C)=O,0.00522,0.0453515500875897,-1.3434078644367002,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89247,74869
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,n-propyl acetate,CCCOC(C)=O,0.00654,0.0565308644683508,-1.247714373270396,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89248,74870
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,n-propyl acetate,CCCOC(C)=O,0.00831,0.0715074528247027,-1.1456486917378788,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89249,74871
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,n-propyl acetate,CCCOC(C)=O,0.0101,0.0864831258163266,-1.0630686217808232,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89250,74872
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,318.15,n-propyl acetate,CCCOC(C)=O,0.0127,0.1083377005355149,-0.965220386538508,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.molliq.2017.06.037,89251,74873
COc1cccc(C(=O)O)c1OC,278.15,n-propyl acetate,CCCOC(C)=O,0.0105899999999999,0.0948676308613103,-1.022881944962768,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89319,74931
COc1cccc(C(=O)O)c1OC,283.15,n-propyl acetate,CCCOC(C)=O,0.0133099999999999,0.1188188033959394,-0.9251148256435372,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89320,74932
COc1cccc(C(=O)O)c1OC,288.15,n-propyl acetate,CCCOC(C)=O,0.01538,0.1367250086743918,-0.8641520403999106,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89321,74933
COc1cccc(C(=O)O)c1OC,293.15,n-propyl acetate,CCCOC(C)=O,0.01932,0.171354405225033,-0.7661047261315109,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89322,74934
COc1cccc(C(=O)O)c1OC,298.15,n-propyl acetate,CCCOC(C)=O,0.02239,0.1979416271631026,-0.7034628639737502,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89323,74935
COc1cccc(C(=O)O)c1OC,303.15,n-propyl acetate,CCCOC(C)=O,0.02793,0.2467355112904884,-0.6077683403861316,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89324,74936
COc1cccc(C(=O)O)c1OC,308.15,n-propyl acetate,CCCOC(C)=O,0.0326399999999999,0.2879308789435985,-0.5407117570195096,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89325,74937
COc1cccc(C(=O)O)c1OC,313.15,n-propyl acetate,CCCOC(C)=O,0.0403,0.3559351513206938,-0.4486291199737722,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89326,74938
COc1cccc(C(=O)O)c1OC,318.15,n-propyl acetate,CCCOC(C)=O,0.04678,0.413325406049073,-0.3837078989336181,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89327,74939
COc1cccc(C(=O)O)c1OC,323.15,n-propyl acetate,CCCOC(C)=O,0.0582899999999999,0.5179035727586249,-0.2857510929905941,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,89328,74940
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,n-propyl acetate,CCCOC(C)=O,0.008184,0.0731362857965379,-1.1358670989477535,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89329,74941
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,n-propyl acetate,CCCOC(C)=O,0.0103679999999999,0.0922803226309098,-1.034890895765824,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89330,74942
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,n-propyl acetate,CCCOC(C)=O,0.0127719999999999,0.1132404855002758,-0.9459982773355572,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89331,74943
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,n-propyl acetate,CCCOC(C)=O,0.016124,0.1425436557786402,-0.846052107162954,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89332,74944
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,n-propyl acetate,CCCOC(C)=O,0.019696,0.1736464618161113,-0.7603340613563492,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89333,74945
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,n-propyl acetate,CCCOC(C)=O,0.024749,0.2179212169164091,-0.6617004845717976,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89334,74946
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,n-propyl acetate,CCCOC(C)=O,0.031893,0.2811241989339937,-0.5511017690806932,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89335,74947
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,n-propyl acetate,CCCOC(C)=O,0.0410569999999999,0.3629073366087338,-0.4402042519248724,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89336,74948
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,n-propyl acetate,CCCOC(C)=O,0.054772,0.4880305971050169,-0.3115529490273886,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,89337,74949
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,273.15,n-propyl acetate,CCCOC(C)=O,0.0065,0.0583495630384073,-1.2339623919017138,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89372,74974
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,278.15,n-propyl acetate,CCCOC(C)=O,0.008,0.0714787098681722,-1.1458232947532727,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89373,74975
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,283.15,n-propyl acetate,CCCOC(C)=O,0.0106,0.0943673598522276,-1.0251781951861554,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89374,74976
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,288.15,n-propyl acetate,CCCOC(C)=O,0.0124,0.109900806917885,-0.9589991188713384,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89375,74977
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,293.15,n-propyl acetate,CCCOC(C)=O,0.0152,0.1342489872650466,-0.8720889818061411,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89376,74978
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,298.15,n-propyl acetate,CCCOC(C)=O,0.0183,0.1611094357058353,-0.7928790234853471,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89377,74979
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,303.15,n-propyl acetate,CCCOC(C)=O,0.0223,0.1958653044401516,-0.7080424880720827,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89378,74980
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,308.15,n-propyl acetate,CCCOC(C)=O,0.0283,0.2485309335712013,-0.6046195488091591,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89379,74981
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)[C@H](C)Cl)N(C)C1,313.15,n-propyl acetate,CCCOC(C)=O,0.0347,0.3046972238376298,-0.5161315027103451,"3,4-o-isopropylidene clindamycin",147650-54-2,91872615.0,No,10.1016/j.tca.2024.179791,89380,74982
COc1cc2c(cc1OC)C(=O)CC2,283.15,n-propyl acetate,CCCOC(C)=O,0.034001,0.3100293851187857,-0.5085971410362848,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89444,75046
COc1cc2c(cc1OC)C(=O)CC2,288.15,n-propyl acetate,CCCOC(C)=O,0.042406,0.387619993550928,-0.4115938300090438,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89445,75047
COc1cc2c(cc1OC)C(=O)CC2,293.15,n-propyl acetate,CCCOC(C)=O,0.050046,0.4582286781817851,-0.3389177340328022,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89446,75048
COc1cc2c(cc1OC)C(=O)CC2,298.15,n-propyl acetate,CCCOC(C)=O,0.059581,0.5475642314235114,-0.261564929060237,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89447,75049
COc1cc2c(cc1OC)C(=O)CC2,303.15,n-propyl acetate,CCCOC(C)=O,0.069437,0.6407718620396224,-0.1932965675062619,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89448,75050
COc1cc2c(cc1OC)C(=O)CC2,308.15,n-propyl acetate,CCCOC(C)=O,0.082098,0.7632423843745743,-0.1173375203939901,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89449,75051
COc1cc2c(cc1OC)C(=O)CC2,313.15,n-propyl acetate,CCCOC(C)=O,0.096189,0.9020884363590236,-0.0447508842540408,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89450,75052
COc1cc2c(cc1OC)C(=O)CC2,318.15,n-propyl acetate,CCCOC(C)=O,0.109324,1.033762545193326,0.0144207929598067,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89451,75053
COc1cc2c(cc1OC)C(=O)CC2,323.15,n-propyl acetate,CCCOC(C)=O,0.128609,1.2348958330924422,0.0916303251899207,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,89452,75054
O=C(O)COc1ccc(Cl)cc1,283.15,n-propyl acetate,CCCOC(C)=O,0.02351,0.2120667958271161,-0.6735273254387923,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89462,75064
O=C(O)COc1ccc(Cl)cc1,288.15,n-propyl acetate,CCCOC(C)=O,0.02679,0.2409497211651139,-0.6180735719422391,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89463,75065
O=C(O)COc1ccc(Cl)cc1,293.15,n-propyl acetate,CCCOC(C)=O,0.03027,0.2715045172962118,-0.566222940216949,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89464,75066
O=C(O)COc1ccc(Cl)cc1,298.15,n-propyl acetate,CCCOC(C)=O,0.03497,0.3131868332949515,-0.5041965044287362,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89465,75067
O=C(O)COc1ccc(Cl)cc1,303.15,n-propyl acetate,CCCOC(C)=O,0.0398,0.3559423263097853,-0.4486203654948957,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89466,75068
O=C(O)COc1ccc(Cl)cc1,308.15,n-propyl acetate,CCCOC(C)=O,0.04539,0.4057517687177924,-0.391739578358901,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89467,75069
O=C(O)COc1ccc(Cl)cc1,313.15,n-propyl acetate,CCCOC(C)=O,0.05235,0.4682416567670214,-0.3295299522385234,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89468,75070
O=C(O)COc1ccc(Cl)cc1,318.15,n-propyl acetate,CCCOC(C)=O,0.0604,0.5414008833561541,-0.2664810399648653,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89469,75071
O=C(O)COc1ccc(Cl)cc1,323.15,n-propyl acetate,CCCOC(C)=O,0.06976,0.6274563166490265,-0.2024165042670946,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,89470,75072
Nc1ccccn1,273.15,n-propyl acetate,CCCOC(C)=O,0.1451,1.5137153614895558,0.1800442182577545,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89507,75109
Nc1ccccn1,278.15,n-propyl acetate,CCCOC(C)=O,0.1618,1.7109182197889687,0.2332292511873903,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89508,75110
Nc1ccccn1,283.15,n-propyl acetate,CCCOC(C)=O,0.1815,1.953195842551333,0.2907457912014077,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89509,75111
Nc1ccccn1,288.15,n-propyl acetate,CCCOC(C)=O,0.2125,2.361938847293594,0.3732686491510135,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89510,75112
Nc1ccccn1,293.15,n-propyl acetate,CCCOC(C)=O,0.2515,2.9225480143306264,0.4657616548852212,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89511,75113
Nc1ccccn1,298.15,n-propyl acetate,CCCOC(C)=O,0.2876,3.489101863026204,0.5427136486984462,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89512,75114
Nc1ccccn1,303.15,n-propyl acetate,CCCOC(C)=O,0.3298999999999999,4.227668846632211,0.6261009616739923,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89513,75115
Nc1ccccn1,308.15,n-propyl acetate,CCCOC(C)=O,0.3996,5.679511907091037,0.754311014379102,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89514,75116
Nc1ccccn1,313.15,n-propyl acetate,CCCOC(C)=O,0.4742,7.644380510161765,0.8833422965607132,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,89515,75117
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,n-propyl acetate,CCCOC(C)=O,0.059168,0.5539745890789761,-0.2565101559861633,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89562,75164
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,n-propyl acetate,CCCOC(C)=O,0.067296,0.631586806997418,-0.1995669503991186,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89563,75165
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,n-propyl acetate,CCCOC(C)=O,0.077149,0.7271796525937607,-0.13835828172487,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89564,75166
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,n-propyl acetate,CCCOC(C)=O,0.089481,0.8494204863595682,-0.0708772688861641,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89565,75167
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,n-propyl acetate,CCCOC(C)=O,0.104115,0.9980727183750174,-0.0008378153874871,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89566,75168
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,n-propyl acetate,CCCOC(C)=O,0.119735,1.1606764023423244,0.0647111549098547,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89567,75169
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,n-propyl acetate,CCCOC(C)=O,0.137795,1.3549104050639895,0.131910577961133,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89568,75170
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,n-propyl acetate,CCCOC(C)=O,0.159091,1.5934926921166248,0.2023500761055144,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89569,75171
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,n-propyl acetate,CCCOC(C)=O,0.183413,1.879439324534651,0.274028309594849,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,89570,75172
c1ccc2[nH]cnc2c1,283.15,n-propyl acetate,CCCOC(C)=O,0.006447,0.0571550325947856,-1.2429455232403857,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89714,75307
c1ccc2[nH]cnc2c1,288.15,n-propyl acetate,CCCOC(C)=O,0.007598,0.0670149866799361,-1.1738280643950605,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89715,75308
c1ccc2[nH]cnc2c1,293.15,n-propyl acetate,CCCOC(C)=O,0.009,0.0789922210372006,-1.1024156748736045,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89716,75309
c1ccc2[nH]cnc2c1,298.15,n-propyl acetate,CCCOC(C)=O,0.01046,0.0913580893036847,-1.0392529919960345,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89717,75310
c1ccc2[nH]cnc2c1,303.15,n-propyl acetate,CCCOC(C)=O,0.01274,0.1108143875778074,-0.9554038493548912,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89718,75311
c1ccc2[nH]cnc2c1,308.15,n-propyl acetate,CCCOC(C)=O,0.01411,0.1221306787181453,-0.9131752293847976,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89719,75312
c1ccc2[nH]cnc2c1,313.15,n-propyl acetate,CCCOC(C)=O,0.01647,0.1419408221391195,-0.8478926836115074,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89720,75313
c1ccc2[nH]cnc2c1,318.15,n-propyl acetate,CCCOC(C)=O,0.01891,0.1623333343750061,-0.7895922907182145,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89721,75314
c1ccc2[nH]cnc2c1,323.15,n-propyl acetate,CCCOC(C)=O,0.0219299999999999,0.1876034096971207,-0.7267592725710933,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,89722,75315
O=C(O)C(=O)O,288.15,acetic acid,CC(=O)O,0.03222,0.584926579903438,-0.2328986432235952,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,89966,75512
O=C(O)C(=O)O,293.15,acetic acid,CC(=O)O,0.03848,0.6994264523676229,-0.1552579466621066,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,89967,75513
O=C(O)C(=O)O,298.15,acetic acid,CC(=O)O,0.0465099999999999,0.8479250354279965,-0.0716425417752162,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,89968,75514
O=C(O)C(=O)O,303.15,acetic acid,CC(=O)O,0.05634,1.0322183539809586,0.0137715770375408,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,89969,75515
O=C(O)C(=O)O,308.15,acetic acid,CC(=O)O,0.06783,1.2514919583791977,0.0974280633387601,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,89970,75516
O=C(O)C(=O)O,315.15,acetic acid,CC(=O)O,0.07914,1.4667884167583352,0.166367471674575,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,89971,75517
O=C(O)C(=O)O,318.15,acetic acid,CC(=O)O,0.08868,1.655382749191534,0.2188984250866047,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,89972,75518
O=C(O)C(=O)O,323.15,acetic acid,CC(=O)O,0.1041,1.9658730135393885,0.2935554609527364,Oxalic acid,144-62-7,971.0,No,10.1016/j.jct.2014.05.009,89973,75519
O=Cc1cccc([N+](=O)[O-])c1,290.65,acetic acid,CC(=O)O,0.1587,3.3054318299476773,0.5192282048541629,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,90085,75630
O=Cc1cccc([N+](=O)[O-])c1,293.15,acetic acid,CC(=O)O,0.1818,3.883289029406812,0.5891997158628286,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,90086,75631
O=Cc1cccc([N+](=O)[O-])c1,295.65,acetic acid,CC(=O)O,0.2061,4.524854129302502,0.6556045831301448,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,90087,75632
O=Cc1cccc([N+](=O)[O-])c1,298.15,acetic acid,CC(=O)O,0.2355,5.354768291722929,0.728740683047743,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,90088,75633
O=Cc1cccc([N+](=O)[O-])c1,300.65,acetic acid,CC(=O)O,0.2666,6.302161218947539,0.7994895088988698,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,90089,75634
O=Cc1cccc([N+](=O)[O-])c1,303.15,acetic acid,CC(=O)O,0.3041,7.555093867156391,0.8782398645366996,3-nitrobenzaldehyde,99-61-6,7449.0,No,10.1016/j.jct.2016.10.040,90090,75635
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,acetic acid,CC(=O)O,0.000176,0.0029454737843982,-2.5308448382621807,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,90125,75662
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.15,acetic acid,CC(=O)O,0.000248,0.0041276827949883,-2.384293684849682,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,90126,75663
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,acetic acid,CC(=O)O,0.0003,0.0049655320841186,-2.304034207628745,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,90127,75664
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,348.15,acetic acid,CC(=O)O,0.0003779999999999,0.0062219115704838,-2.206076165635517,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,90128,75665
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,353.15,acetic acid,CC(=O)O,0.000443,0.0072510976409763,-2.139596246761845,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,90129,75666
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,358.15,acetic acid,CC(=O)O,0.000565,0.0091965983717679,-2.0363727793446222,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,90130,75667
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,363.15,acetic acid,CC(=O)O,0.00066,0.0106825651370557,-1.97132445038742,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,90131,75668
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,368.15,acetic acid,CC(=O)O,0.000757,0.0121833541149877,-1.91423313263097,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1016/j.jct.2023.107097,90132,75669
O=C(O)/C=C\C=C/C(=O)O,298.15,acetic acid,CC(=O)O,0.0029,0.0505576108769117,-1.296213457025695,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90154,75691
O=C(O)/C=C\C=C/C(=O)O,303.15,acetic acid,CC(=O)O,0.0034,0.0589831979051829,-1.2292716849052006,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90155,75692
O=C(O)/C=C\C=C/C(=O)O,308.15,acetic acid,CC(=O)O,0.0039,0.0673384375310965,-1.171736964863514,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90156,75693
O=C(O)/C=C\C=C/C(=O)O,313.15,acetic acid,CC(=O)O,0.0044,0.0755939201158915,-1.1215131326244527,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90157,75694
O=C(O)/C=C\C=C/C(=O)O,318.15,acetic acid,CC(=O)O,0.0052,0.0889224068490021,-1.0509887908325382,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90158,75695
O=C(O)/C=C\C=C/C(=O)O,323.15,acetic acid,CC(=O)O,0.0056999999999999,0.0969888219443589,-1.013278315709213,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90159,75696
O=C(O)/C=C\C=C/C(=O)O,328.15,acetic acid,CC(=O)O,0.0065,0.110082243344053,-0.9582827286178668,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90160,75697
O=C(O)/C=C\C=C/C(=O)O,333.15,acetic acid,CC(=O)O,0.0076,0.1281424101334481,-0.8923071119516678,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90161,75698
O=C(O)/C=C\C=C/C(=O)O,338.15,acetic acid,CC(=O)O,0.0086,0.1443432410465283,-0.840603547390607,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90162,75699
O=C(O)/C=C\C=C/C(=O)O,343.15,acetic acid,CC(=O)O,0.01,0.1671394755721685,-0.7769209648376895,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90163,75700
O=C(O)/C=C\C=C/C(=O)O,348.15,acetic acid,CC(=O)O,0.0125,0.2082767292180753,-0.6813592511120307,"cis,cis-muconic acid",1119-72-8,5280518.0,No,10.1016/j.molliq.2016.07.129,90164,75701
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.25,acetic acid,CC(=O)O,0.000115,0.0019990986488312,-2.699165774373152,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90305,75831
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.65,acetic acid,CC(=O)O,0.000156,0.0026962699126817,-2.569236634495477,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90306,75832
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.15,acetic acid,CC(=O)O,0.000194,0.0033372393780795,-2.476612640558146,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90307,75833
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.25,acetic acid,CC(=O)O,0.000233,0.003985841023252,-2.399480027286621,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90308,75834
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,318.25,acetic acid,CC(=O)O,0.0002879999999999,0.0049001995350129,-2.309786235238685,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90309,75835
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.15,acetic acid,CC(=O)O,0.000326,0.0055172602627972,-2.258276528815383,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90310,75836
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.25,acetic acid,CC(=O)O,0.000348,0.0058567165605675,-2.2323457934144324,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90311,75837
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.45,acetic acid,CC(=O)O,0.000406,0.0067939707936119,-2.167876324436914,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90312,75838
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.15,acetic acid,CC(=O)O,0.000444,0.007391332774199,-2.131277244380244,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90313,75839
CC(C)(C)c1ccc(C(=O)O)cc1,293.15,acetic acid,CC(=O)O,0.032,0.5777499720627798,-0.2382600668492527,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90370,75879
CC(C)(C)c1ccc(C(=O)O)cc1,298.15,acetic acid,CC(=O)O,0.0377,0.6810172705702926,-0.1668418742571557,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90371,75880
CC(C)(C)c1ccc(C(=O)O)cc1,303.15,acetic acid,CC(=O)O,0.0469,0.8507552818404094,-0.0701953459441442,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90372,75881
CC(C)(C)c1ccc(C(=O)O)cc1,308.15,acetic acid,CC(=O)O,0.0583,1.0647737908587254,0.0272573525478373,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90373,75882
CC(C)(C)c1ccc(C(=O)O)cc1,313.15,acetic acid,CC(=O)O,0.0725,1.3370362038434611,0.1261431671098258,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90374,75883
CC(C)(C)c1ccc(C(=O)O)cc1,318.15,acetic acid,CC(=O)O,0.0855,1.5904720703841149,0.2015260470462981,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90375,75884
CC(C)(C)c1ccc(C(=O)O)cc1,323.15,acetic acid,CC(=O)O,0.0987,1.8527296409222849,0.2678120496361793,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90376,75885
CC(C)(C)c1ccc(C(=O)O)cc1,328.15,acetic acid,CC(=O)O,0.1123,2.1285571865075976,0.3280853225662738,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90377,75886
CC(C)(C)c1ccc(C(=O)O)cc1,333.15,acetic acid,CC(=O)O,0.1252,2.3947578518123724,0.3792616058765238,Para-tert-butylbenzoic acid,98-73-7,7403.0,No,10.1021/acs.jced.6b00965,90378,75887
O=C(O)c1ccccc1O,298.15,acetic acid,CC(=O)O,0.05306,0.9740293531006452,-0.0114279551362187,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,90405,75913
O=C(O)c1ccccc1O,303.15,acetic acid,CC(=O)O,0.06168,1.136484907441771,0.0555636726537928,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,90406,75914
O=C(O)c1ccccc1O,308.15,acetic acid,CC(=O)O,0.07089,1.3122579428553685,0.1180192101525556,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,90407,75915
O=C(O)c1ccccc1O,313.15,acetic acid,CC(=O)O,0.07849,1.456912117567111,0.1634333554715901,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,90408,75916
O=C(O)c1ccccc1O,318.15,acetic acid,CC(=O)O,0.09029,1.6884193722347576,0.2274803264285871,Salicylic acid,69-72-7,338.0,Yes,10.1021/acs.jced.7b00665,90409,75917
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,278.15,acetic acid,CC(=O)O,0.0523,0.9798378916809668,-0.0088457697890994,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90584,76067
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,283.15,acetic acid,CC(=O)O,0.0558,1.043792469345071,0.0186141592240989,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90585,76068
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,288.15,acetic acid,CC(=O)O,0.0595,1.1115029747039966,0.0459106293344266,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90586,76069
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,293.15,acetic acid,CC(=O)O,0.0632,1.1790589203561297,0.0715355083573132,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90587,76070
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,297.15,acetic acid,CC(=O)O,0.067,1.24965524939364,0.0967902178587369,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90588,76071
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.15,acetic acid,CC(=O)O,0.0707,1.315327068060079,0.1190337575345112,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90589,76072
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.15,acetic acid,CC(=O)O,0.0755,1.4045635841041602,0.1475414043425245,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90590,76073
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.15,acetic acid,CC(=O)O,0.0805,1.497487568051861,0.1753632256196878,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90591,76074
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.15,acetic acid,CC(=O)O,0.0858,1.596576428025477,0.2031897130259546,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90592,76075
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,323.15,acetic acid,CC(=O)O,0.0913,1.6998653350346096,0.2304145175148016,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je8002578,90593,76076
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,278.35,dichloromethane,ClCCl,0.0015,0.0239360218341914,-1.620948027656519,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,90622,76105
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,286.55,dichloromethane,ClCCl,0.00177,0.027932751193378,-1.5538862870251162,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,90623,76106
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,293.95,dichloromethane,ClCCl,0.0020499999999999,0.0320266448548012,-1.4944885561025814,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,90624,76107
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,298.05,dichloromethane,ClCCl,0.00216,0.0335539070400131,-1.4742569030024164,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,90625,76108
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,305.25,dichloromethane,ClCCl,0.00246,0.0378356257431791,-1.4220990790728496,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,90626,76109
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,308.35,dichloromethane,ClCCl,0.00261,0.039970513295632,-1.3982602745562764,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,90627,76110
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,311.75,dichloromethane,ClCCl,0.00272,0.0414559841436208,-1.3824127704702551,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,90628,76111
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,dichloromethane,ClCCl,0.00979,0.157573760652308,-0.8025160999978763,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,90728,76209
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,dichloromethane,ClCCl,0.01245,0.1995425354526679,-0.6999645137950209,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,90729,76210
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,dichloromethane,ClCCl,0.01552,0.2477911811686923,-0.6059141541259231,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,90730,76211
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,dichloromethane,ClCCl,0.019,0.3024588320639811,-0.5193337291905298,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,90731,76212
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,dichloromethane,ClCCl,0.02286,0.3626411041781232,-0.4405229715973504,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,90732,76213
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,dichloromethane,ClCCl,0.02706,0.4279971298676872,-0.3685591433391766,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,90733,76214
NC(=O)c1nc(F)cnc1O,293.15,dichloromethane,ClCCl,0.00231,0.0361574702788973,-1.441801962111152,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90798,76272
NC(=O)c1nc(F)cnc1O,298.15,dichloromethane,ClCCl,0.00271,0.0421216544225146,-1.3754945792610485,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90799,76273
NC(=O)c1nc(F)cnc1O,303.15,dichloromethane,ClCCl,0.00277,0.0427448263496131,-1.3691164428957068,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90800,76274
NC(=O)c1nc(F)cnc1O,308.15,dichloromethane,ClCCl,0.0028399999999999,0.0434994701118036,-1.361516033365394,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90801,76275
NC(=O)c1nc(F)cnc1O,313.15,dichloromethane,ClCCl,0.00328,0.0499179224773516,-1.301743497752663,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90802,76276
NC(=O)c1nc(F)cnc1O,318.15,dichloromethane,ClCCl,0.00359,0.05425704502324,-1.2655438627131457,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90803,76277
NC(=O)c1nc(F)cnc1O,323.15,dichloromethane,ClCCl,0.00398,0.0597359274019811,-1.2237643894844434,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90804,76278
NC(=O)c1nc(F)cnc1O,328.15,dichloromethane,ClCCl,0.00462,0.0688764968108672,-1.1619289500329122,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90805,76279
NC(=O)c1nc(F)cnc1O,333.15,dichloromethane,ClCCl,0.00514,0.0761014144151543,-1.1186072713898974,Favipiravir,259793-96-9,492405.0,No,10.1016/j.molliq.2023.122208,90806,76280
O=C(O)[C@@H]1CSCN1,283.15,dichloromethane,ClCCl,1.5e-05,0.0002374231166314,-3.624476998369169,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,90899,76361
O=C(O)[C@@H]1CSCN1,288.15,dichloromethane,ClCCl,5.1e-05,0.0008016657924222,-3.0960066476228065,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,90900,76362
O=C(O)[C@@H]1CSCN1,293.15,dichloromethane,ClCCl,0.000134,0.0020928816729935,-2.6792553250385835,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,90901,76363
O=C(O)[C@@H]1CSCN1,298.15,dichloromethane,ClCCl,0.000208,0.00322486301716,-2.4914887282085583,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,90902,76364
O=C(O)[C@@H]1CSCN1,303.15,dichloromethane,ClCCl,0.000292,0.0044947838013257,-2.3472911929517397,L-thioproline,34592-47-7,93176.0,No,10.1021/acs.jced.0c00996,90903,76365
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,283.25,dichloromethane,ClCCl,0.000164,0.0025958525990947,-2.585719971816681,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90969,76411
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.3,dichloromethane,ClCCl,0.000202,0.0031750391173224,-2.4982509197160634,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90970,76412
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.35,dichloromethane,ClCCl,0.000268,0.004182968146911,-2.3785154425370907,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90971,76413
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.25,dichloromethane,ClCCl,0.000308,0.0047743213179307,-2.321088355771597,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90972,76414
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.35,dichloromethane,ClCCl,0.000342,0.0052632091771121,-2.278749369359448,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90973,76415
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.15,dichloromethane,ClCCl,0.000388,0.0059283077423033,-2.2270692599350714,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90974,76416
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.25,dichloromethane,ClCCl,0.000423,0.0064182561719209,-2.192582952894703,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,90975,76417
C=CC(=O)NC(C)(C)C,279.15,dichloromethane,ClCCl,0.005408,0.0865408664333265,-1.0627787610285702,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91038,76480
C=CC(=O)NC(C)(C)C,283.15,dichloromethane,ClCCl,0.006499,0.1035388784909874,-0.9848965435053452,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91039,76481
C=CC(=O)NC(C)(C)C,285.15,dichloromethane,ClCCl,0.007199,0.1144532267335675,-0.9413719589280236,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91040,76482
C=CC(=O)NC(C)(C)C,287.15,dichloromethane,ClCCl,0.00798,0.1266164163369728,-0.8975099826097034,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91041,76483
C=CC(=O)NC(C)(C)C,289.15,dichloromethane,ClCCl,0.008885,0.1407106710632204,-0.8516729657625567,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91042,76484
C=CC(=O)NC(C)(C)C,291.15,dichloromethane,ClCCl,0.009618,0.152005177151883,-0.818141620145984,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91043,76485
C=CC(=O)NC(C)(C)C,293.15,dichloromethane,ClCCl,0.01057,0.166829016795575,-0.777728409704214,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91044,76486
C=CC(=O)NC(C)(C)C,296.15,dichloromethane,ClCCl,0.01169,0.1838397376427321,-0.7355606084360067,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91045,76487
C=CC(=O)NC(C)(C)C,298.15,dichloromethane,ClCCl,0.01278,0.2006663276843365,-0.6975254971077505,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91046,76488
C=CC(=O)NC(C)(C)C,301.15,dichloromethane,ClCCl,0.01416,0.2216638762126822,-0.6543050765732288,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91047,76489
C=CC(=O)NC(C)(C)C,304.15,dichloromethane,ClCCl,0.01604,0.2504992948024856,-0.6011934924067963,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,91048,76490
O=C(O)c1cc2ccccc2[nH]1,283.15,dichloromethane,ClCCl,0.0006841,0.0108353269651934,-1.9651579789416,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,91228,76665
O=C(O)c1cc2ccccc2[nH]1,287.15,dichloromethane,ClCCl,0.0007237,0.0113993618416049,-1.943119460630813,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,91229,76666
O=C(O)c1cc2ccccc2[nH]1,292.75,dichloromethane,ClCCl,0.0008733,0.0136503231852624,-1.8648570661386417,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,91230,76667
O=C(O)c1cc2ccccc2[nH]1,295.65,dichloromethane,ClCCl,0.0010352,0.0161175470417075,-1.7927010535552512,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,91231,76668
O=C(O)c1cc2ccccc2[nH]1,299.05,dichloromethane,ClCCl,0.0011893,0.0184307320289379,-1.7344574151979215,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,91232,76669
O=C(O)c1cc2ccccc2[nH]1,302.65,dichloromethane,ClCCl,0.0013355,0.020593687629047,-1.686265879047376,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,91233,76670
O=C(O)c1cc2ccccc2[nH]1,307.25,dichloromethane,ClCCl,0.0016823,0.0257801476545796,-1.5887145995743328,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,91234,76671
O=C(O)c1cc2ccccc2[nH]1,313.15,dichloromethane,ClCCl,0.0022396,0.0340486601697324,-1.4678999731003997,Indole-2-carboxylic acid,1477-50-5,72899.0,No,10.1021/je400813d,91235,76672
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,278.15,dichloromethane,ClCCl,0.0159,0.2575054401983154,-0.5892135913872508,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,91276,76708
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,283.15,dichloromethane,ClCCl,0.0165,0.2655429698150942,-0.5758651919323867,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,91277,76709
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,288.15,dichloromethane,ClCCl,0.0175,0.2799667890169918,-0.5528934836653093,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,91278,76710
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,293.15,dichloromethane,ClCCl,0.0184,0.2927284617106166,-0.5335350494728216,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,91279,76711
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,297.15,dichloromethane,ClCCl,0.0196,0.310282006269352,-0.5082434090903898,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,91280,76712
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.15,dichloromethane,ClCCl,0.0209,0.328487129923361,-0.4834816413637455,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,91281,76713
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.15,dichloromethane,ClCCl,0.0224,0.3499591080390063,-0.4559826990512459,Rifapentine,61379-65-5,135659016.0,Yes,10.1021/je7007457,91282,76714
O=C(O)c1ccccc1,286.15,cyclohexanone,O=C1CCCCC1,0.1742,2.0501979763690272,0.311795800515838,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91315,76739
O=C(O)c1ccccc1,288.95,cyclohexanone,O=C1CCCCC1,0.1811,2.143244710028892,0.3310717604715133,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91316,76740
O=C(O)c1ccccc1,294.15,cyclohexanone,O=C1CCCCC1,0.1967,2.360486801951025,0.3730015765292454,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91317,76741
O=C(O)c1ccccc1,299.15,cyclohexanone,O=C1CCCCC1,0.2206,2.7144888899417765,0.4336880684831872,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91318,76742
O=C(O)c1ccccc1,303.65,cyclohexanone,O=C1CCCCC1,0.2421,3.049349259076589,0.4842071693974997,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91319,76743
O=C(O)c1ccccc1,307.95,cyclohexanone,O=C1CCCCC1,0.2648,3.4229377957115745,0.5343990068724137,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91320,76744
O=C(O)c1ccccc1,316.15,cyclohexanone,O=C1CCCCC1,0.2898,3.844898077587762,0.5848848318024947,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91321,76745
O=C(O)c1ccccc1,319.15,cyclohexanone,O=C1CCCCC1,0.3146,4.31134701717556,0.6346129803067144,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91322,76746
O=C(O)c1ccccc1,322.15,cyclohexanone,O=C1CCCCC1,0.3366,4.750769094099998,0.6767639225271411,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91323,76747
O=C(O)c1ccccc1,326.15,cyclohexanone,O=C1CCCCC1,0.3619,5.287952661717279,0.7232875586472151,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,91324,76748
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,cyclohexanone,O=C1CCCCC1,0.01453,0.1444652974238041,-0.8402364639617814,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91325,76749
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,cyclohexanone,O=C1CCCCC1,0.01639,0.1624431641629983,-0.789298559657583,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91326,76750
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,cyclohexanone,O=C1CCCCC1,0.01843,0.1821136144298508,-0.7396575860516285,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91327,76751
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,cyclohexanone,O=C1CCCCC1,0.02099,0.2068927753000275,-0.6842546746417287,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91328,76752
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,cyclohexanone,O=C1CCCCC1,0.02389,0.2349715893604002,-0.6289846455151168,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91329,76753
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,cyclohexanone,O=C1CCCCC1,0.0266,0.2609900190552417,-0.583376100907375,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91330,76754
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,cyclohexanone,O=C1CCCCC1,0.02967,0.2905373925336773,-0.5367979654217342,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91331,76755
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,cyclohexanone,O=C1CCCCC1,0.03337,0.3263078425593236,-0.4863724881511142,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91332,76756
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,cyclohexanone,O=C1CCCCC1,0.03747,0.3660365998110511,-0.4364754875529104,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,91333,76757
Nc1ncccn1,272.65,cyclohexanone,O=C1CCCCC1,0.03707,0.3792904790843411,-0.4210280587816007,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91584,76970
Nc1ncccn1,278.25,cyclohexanone,O=C1CCCCC1,0.04571,0.469276026677817,-0.3285716314842273,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91585,76971
Nc1ncccn1,283.55,cyclohexanone,O=C1CCCCC1,0.05293,0.5446143535017457,-0.2639109168622708,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91586,76972
Nc1ncccn1,288.15,cyclohexanone,O=C1CCCCC1,0.06176,0.6384570666259485,-0.1948683017746407,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91587,76973
Nc1ncccn1,293.15,cyclohexanone,O=C1CCCCC1,0.07203,0.7490304843193459,-0.1255005068635956,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91588,76974
Nc1ncccn1,297.85,cyclohexanone,O=C1CCCCC1,0.08346,0.8744829552166153,-0.0582486510538127,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91589,76975
Nc1ncccn1,302.65,cyclohexanone,O=C1CCCCC1,0.0952399999999999,1.0059113022389805,0.0025596878308035,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91590,76976
Nc1ncccn1,307.25,cyclohexanone,O=C1CCCCC1,0.1088,1.1610643261343292,0.0648562815054026,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91591,76977
Nc1ncccn1,312.55,cyclohexanone,O=C1CCCCC1,0.1241,1.3400506309110205,0.1271212075512751,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91592,76978
Nc1ncccn1,317.35,cyclohexanone,O=C1CCCCC1,0.1433,1.5741189858221254,0.1970375570782568,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91593,76979
Nc1ncccn1,323.35,cyclohexanone,O=C1CCCCC1,0.1642,1.8371542110131769,0.2641456125829619,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,91594,76980
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,273.15,cyclohexanone,O=C1CCCCC1,0.02952,0.2995407778599424,-0.5235440467502704,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91621,76989
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,275.65,cyclohexanone,O=C1CCCCC1,0.03074,0.3115291617079674,-0.5065012935439093,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91622,76990
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,278.15,cyclohexanone,O=C1CCCCC1,0.03213,0.3252632719729757,-0.4877649735456833,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91623,76991
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,283.15,cyclohexanone,O=C1CCCCC1,0.03524,0.3560918492856921,-0.4484379669344494,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91624,76992
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,285.65,cyclohexanone,O=C1CCCCC1,0.03674,0.3708846987230054,-0.4307610836227026,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91625,76993
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,288.15,cyclohexanone,O=C1CCCCC1,0.03868,0.3902625184431898,-0.4086431571864876,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91626,76994
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,293.15,cyclohexanone,O=C1CCCCC1,0.04219,0.4250599365596592,-0.3715498269336424,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91627,76995
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,295.65,cyclohexanone,O=C1CCCCC1,0.04399,0.442892277337807,-0.3537018923926328,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91628,76996
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,298.15,cyclohexanone,O=C1CCCCC1,0.04613,0.46429310188315,-0.3332077687058659,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91629,76997
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,303.15,cyclohexanone,O=C1CCCCC1,0.05062,0.5092319764778266,-0.2930843332747683,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91630,76998
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,305.65,cyclohexanone,O=C1CCCCC1,0.0527,0.5299649592161799,-0.2757528445919356,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91631,76999
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,308.15,cyclohexanone,O=C1CCCCC1,0.05524,0.555566588360926,-0.2552638805132577,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91632,77000
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,313.15,cyclohexanone,O=C1CCCCC1,0.06041,0.6077178946099377,-0.216297975408596,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91633,77001
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,315.65,cyclohexanone,O=C1CCCCC1,0.06288,0.6325751865623839,-0.1988878477512913,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91634,77002
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,318.15,cyclohexanone,O=C1CCCCC1,0.06552,0.659263408655895,-0.1809410283968036,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91635,77003
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,323.15,cyclohexanone,O=C1CCCCC1,0.07079,0.7125652750414259,-0.1471753456467344,4-nitrophthalimide,89-40-7,6969.0,No,10.1021/acs.jced.6b00230,91636,77004
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.15,cyclohexanone,O=C1CCCCC1,0.0093,0.0901236458563339,-1.045161247671017,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91750,77111
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.15,cyclohexanone,O=C1CCCCC1,0.0103,0.0993956226899559,-1.0026327411907885,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91751,77112
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.15,cyclohexanone,O=C1CCCCC1,0.0115,0.1105414389891516,-0.9564748862262864,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91752,77113
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.15,cyclohexanone,O=C1CCCCC1,0.0121,0.1157721129661332,-0.9363960402931336,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91753,77114
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.15,cyclohexanone,O=C1CCCCC1,0.0136,0.1296405719996213,-0.8872590614431971,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91754,77115
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,cyclohexanone,O=C1CCCCC1,0.0146,0.1385820287488496,-0.8582930851733316,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91755,77116
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,328.15,cyclohexanone,O=C1CCCCC1,0.0173,0.163791426169313,-0.785708835572007,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91756,77117
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,cyclohexanone,O=C1CCCCC1,0.0175,0.1648385005810342,-0.7829413445984599,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91757,77118
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.15,cyclohexanone,O=C1CCCCC1,0.0201,0.1888174946201176,-0.723957769227639,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91758,77119
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,cyclohexanone,O=C1CCCCC1,0.0213,0.1992600316331911,-0.7005798050722757,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91759,77120
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,348.15,cyclohexanone,O=C1CCCCC1,0.0228,0.2124668432413575,-0.6727088346529463,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91760,77121
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,353.15,cyclohexanone,O=C1CCCCC1,0.0249,0.2312739801421263,-0.6358732254928864,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91761,77122
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,358.15,cyclohexanone,O=C1CCCCC1,0.0271,0.2509005128003935,-0.6004984510562398,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,91762,77123
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,propylene glycol,CC(O)CO,0.01,0.1371010099308816,-0.8629593460435032,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,92012,77306
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,propylene glycol,CC(O)CO,0.0111,0.1518092905142676,-0.8187016494180394,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,92013,77307
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,propylene glycol,CC(O)CO,0.0121999999999999,0.1664427641173749,-0.7787350804845016,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,92014,77308
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,propylene glycol,CC(O)CO,0.0134,0.1823805755749251,-0.7390214180352431,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,92015,77309
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,propylene glycol,CC(O)CO,0.0147,0.1996176380862429,-0.6998010873718197,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,92016,77310
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,propylene glycol,CC(O)CO,0.00212,0.0288358920554509,-1.5400666088874726,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,92017,77311
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,propylene glycol,CC(O)CO,0.00249,0.0337605752196846,-1.4715901623838614,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,92018,77312
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,propylene glycol,CC(O)CO,0.00289,0.0390596980455453,-1.4082711183871386,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,92019,77313
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,propylene glycol,CC(O)CO,0.0033599999999999,0.0452705591456744,-1.3441841414141502,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,92020,77314
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,propylene glycol,CC(O)CO,0.00389,0.0522507299488069,-1.281907638029835,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,92021,77315
N=c1nc(N2CCCCC2)cc(N)n1O,293.2,propylene glycol,CC(O)CO,0.0363,0.5130777902908108,-0.2898167843368334,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,92032,77326
N=c1nc(N2CCCCC2)cc(N)n1O,298.2,propylene glycol,CC(O)CO,0.0415,0.5876677092342483,-0.2308681719479421,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,92033,77327
N=c1nc(N2CCCCC2)cc(N)n1O,303.2,propylene glycol,CC(O)CO,0.0462,0.6551072505990867,-0.1836875938549658,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,92034,77328
N=c1nc(N2CCCCC2)cc(N)n1O,308.2,propylene glycol,CC(O)CO,0.0516,0.7332165631494438,-0.1347677330126596,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,92035,77329
N=c1nc(N2CCCCC2)cc(N)n1O,313.2,propylene glycol,CC(O)CO,0.0548,0.7785235247732234,-0.1087282597498906,Minoxidil,,135743713.0,No,10.1016/j.molliq.2019.01.120,92036,77330
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,278.15,propylene glycol,CC(O)CO,0.008525,0.1183699606193437,-0.9267584968739738,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92142,77401
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,283.15,propylene glycol,CC(O)CO,0.009172,0.1269896644643584,-0.8962316243098325,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92143,77402
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,288.15,propylene glycol,CC(O)CO,0.009883,0.1364498972088156,-0.8650267871590608,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92144,77403
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,293.15,propylene glycol,CC(O)CO,0.01053,0.1449806856500547,-0.838689850691308,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92145,77404
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,298.15,propylene glycol,CC(O)CO,0.0113,0.1551287305493753,-0.8093077614156816,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92146,77405
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,303.15,propylene glycol,CC(O)CO,0.01197,0.1638309440406155,-0.7856040662089412,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92147,77406
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,308.15,propylene glycol,CC(O)CO,0.01277,0.1743347074635373,-0.7586161426699042,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92148,77407
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,313.15,propylene glycol,CC(O)CO,0.01354,0.1843749625198197,-0.7342980549621665,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92149,77408
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,318.15,propylene glycol,CC(O)CO,0.0144,0.1954292011950202,-0.7090105431231634,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92150,77409
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,323.15,propylene glycol,CC(O)CO,0.0152699999999999,0.2067365045254622,-0.6845828309962989,Flufenoxuron,101463-69-8,91766.0,No,10.1021/acs.jced.1c00430,92151,77410
O=[N+]([O-])n1cccn1,293.15,propylene glycol,CC(O)CO,0.017647,0.2447302868792269,-0.6113122807071395,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,92212,77471
O=[N+]([O-])n1cccn1,298.15,propylene glycol,CC(O)CO,0.021588,0.2994807886099348,-0.5236310319334332,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,92213,77472
O=[N+]([O-])n1cccn1,303.15,propylene glycol,CC(O)CO,0.026454,0.367457221923574,-0.4347932126720459,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,92214,77473
O=[N+]([O-])n1cccn1,308.15,propylene glycol,CC(O)CO,0.0350749999999999,0.4899090085708998,-0.3098845745533437,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,92215,77474
O=[N+]([O-])n1cccn1,313.15,propylene glycol,CC(O)CO,0.044806,0.6300969090164908,-0.2005926508409504,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,92216,77475
O=[N+]([O-])n1cccn1,318.15,propylene glycol,CC(O)CO,0.056288,0.797818311347933,-0.0980960000817061,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,92217,77476
O=[N+]([O-])n1cccn1,323.15,propylene glycol,CC(O)CO,0.065427,0.9333382794762276,-0.0299609218665069,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,92218,77477
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,298.2,propylene glycol,CC(O)CO,0.06047,0.8735849935409413,-0.058694834893846,Etoricoxib,202409-33-4,123619.0,Yes,10.1021/acs.jced.7b00709,92253,77512
COc1cccc(C(=O)O)c1OC,278.15,isopropyl acetate,CC(=O)OC(C)C,0.009531,0.0841236160263922,-1.0750820675768238,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92580,77814
COc1cccc(C(=O)O)c1OC,283.15,isopropyl acetate,CC(=O)OC(C)C,0.01113,0.0976786181244475,-1.0102004930555188,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92581,77815
COc1cccc(C(=O)O)c1OC,288.15,isopropyl acetate,CC(=O)OC(C)C,0.01366,0.1193074002589625,-0.923332617587359,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92582,77816
COc1cccc(C(=O)O)c1OC,293.15,isopropyl acetate,CC(=O)OC(C)C,0.01616,0.1405601540765015,-0.8521377754560047,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92583,77817
COc1cccc(C(=O)O)c1OC,298.15,isopropyl acetate,CC(=O)OC(C)C,0.01976,0.1709825272845491,-0.7670482679213876,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92584,77818
COc1cccc(C(=O)O)c1OC,303.15,isopropyl acetate,CC(=O)OC(C)C,0.02365,0.2040442341817515,-0.6902756728751659,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92585,77819
COc1cccc(C(=O)O)c1OC,308.15,isopropyl acetate,CC(=O)OC(C)C,0.02895,0.2493302840878295,-0.6032249681329844,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92586,77820
COc1cccc(C(=O)O)c1OC,313.15,isopropyl acetate,CC(=O)OC(C)C,0.0339299999999999,0.2913761058703311,-0.5355460651745978,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92587,77821
COc1cccc(C(=O)O)c1OC,318.15,isopropyl acetate,CC(=O)OC(C)C,0.0425399999999999,0.3657693127503736,-0.4367927336934667,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92588,77822
COc1cccc(C(=O)O)c1OC,323.15,isopropyl acetate,CC(=O)OC(C)C,0.04988,0.4288487410583207,-0.3676958605128237,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,92589,77823
COc1cc2c(cc1OC)C(=O)CC2,283.15,isopropyl acetate,CC(=O)OC(C)C,0.026385,0.235187040147564,-0.628586613495011,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92658,77892
COc1cc2c(cc1OC)C(=O)CC2,288.15,isopropyl acetate,CC(=O)OC(C)C,0.032927,0.2933163245232517,-0.5326637656826698,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92659,77893
COc1cc2c(cc1OC)C(=O)CC2,293.15,isopropyl acetate,CC(=O)OC(C)C,0.039632,0.3531454803101785,-0.4520463476427731,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92660,77894
COc1cc2c(cc1OC)C(=O)CC2,298.15,isopropyl acetate,CC(=O)OC(C)C,0.048466,0.4320261941483505,-0.3644899207100603,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92661,77895
COc1cc2c(cc1OC)C(=O)CC2,303.15,isopropyl acetate,CC(=O)OC(C)C,0.058144,0.5200188775392229,-0.2839808904761494,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92662,77896
COc1cc2c(cc1OC)C(=O)CC2,308.15,isopropyl acetate,CC(=O)OC(C)C,0.069062,0.6204209428574197,-0.2073135506168146,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92663,77897
COc1cc2c(cc1OC)C(=O)CC2,313.15,isopropyl acetate,CC(=O)OC(C)C,0.080062,0.7220155436825101,-0.1414534527587837,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92664,77898
COc1cc2c(cc1OC)C(=O)CC2,318.15,isopropyl acetate,CC(=O)OC(C)C,0.093258,0.8467062878542916,-0.0722672150360907,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92665,77899
COc1cc2c(cc1OC)C(=O)CC2,323.15,isopropyl acetate,CC(=O)OC(C)C,0.110357,1.0133052078776026,0.005740274711716,"5,6-dimethoxy-1-indanone",2107-69-9,75018.0,No,10.1021/acs.jced.1c00040,92666,77900
Nc1cccc(C(=O)O)c1,283.15,isopropyl acetate,CC(=O)OC(C)C,0.004592,0.0400354115081977,-1.397555703192253,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92667,77901
Nc1cccc(C(=O)O)c1,288.15,isopropyl acetate,CC(=O)OC(C)C,0.004948,0.0428378082891932,-1.3681727570805786,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92668,77902
Nc1cccc(C(=O)O)c1,293.15,isopropyl acetate,CC(=O)OC(C)C,0.005264,0.0452848974761557,-1.3440466111516551,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92669,77903
Nc1cccc(C(=O)O)c1,298.15,isopropyl acetate,CC(=O)OC(C)C,0.005906,0.0503921864705608,-1.2976367975978214,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92670,77904
Nc1cccc(C(=O)O)c1,303.15,isopropyl acetate,CC(=O)OC(C)C,0.00674,0.0571604531417951,-1.2429043369804185,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92671,77905
Nc1cccc(C(=O)O)c1,308.15,isopropyl acetate,CC(=O)OC(C)C,0.007646,0.0644370612414514,-1.1908642745179407,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92672,77906
Nc1cccc(C(=O)O)c1,313.15,isopropyl acetate,CC(=O)OC(C)C,0.009173,0.0768054843057933,-1.1146077680061883,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92673,77907
Nc1cccc(C(=O)O)c1,318.15,isopropyl acetate,CC(=O)OC(C)C,0.01128,0.0939217553167042,-1.0272337994308407,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92674,77908
Nc1cccc(C(=O)O)c1,323.15,isopropyl acetate,CC(=O)OC(C)C,0.01346,0.1114516534576104,-0.9529134840954562,M-aminobenzoic acid,99-05-8,7419.0,No,10.1021/acs.jced.1c00247,92675,77909
c1ccc2[nH]cnc2c1,283.15,isopropyl acetate,CC(=O)OC(C)C,0.007611,0.0665584691232357,-1.176796675584176,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92832,78057
c1ccc2[nH]cnc2c1,288.15,isopropyl acetate,CC(=O)OC(C)C,0.008671,0.0753519861507881,-1.1229052959311754,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92833,78058
c1ccc2[nH]cnc2c1,293.15,isopropyl acetate,CC(=O)OC(C)C,0.0100399999999999,0.0867883455803268,-1.0615385903762546,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92834,78059
c1ccc2[nH]cnc2c1,298.15,isopropyl acetate,CC(=O)OC(C)C,0.01132,0.097115352368467,-1.012712109722545,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92835,78060
c1ccc2[nH]cnc2c1,303.15,isopropyl acetate,CC(=O)OC(C)C,0.01317,0.1124196280031679,-0.9491578561222374,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92836,78061
c1ccc2[nH]cnc2c1,308.15,isopropyl acetate,CC(=O)OC(C)C,0.01523,0.1293400873576032,-0.8882668500619171,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92837,78062
c1ccc2[nH]cnc2c1,313.15,isopropyl acetate,CC(=O)OC(C)C,0.01689,0.14252997434247,-0.846093793040636,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92838,78063
c1ccc2[nH]cnc2c1,318.15,isopropyl acetate,CC(=O)OC(C)C,0.01912,0.1604731688472163,-0.7945975713320271,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92839,78064
c1ccc2[nH]cnc2c1,323.15,isopropyl acetate,CC(=O)OC(C)C,0.02194,0.1832429522743432,-0.7369727198094679,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,92840,78065
O=C(O)c1ccccc1,276.27,isopropyl acetate,CC(=O)OC(C)C,0.0855,0.8195798048618129,-0.0864087515216149,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92880,78095
O=C(O)c1ccccc1,283.74,isopropyl acetate,CC(=O)OC(C)C,0.1046,1.012935374455606,0.0055817381414977,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92881,78096
O=C(O)c1ccccc1,288.69,isopropyl acetate,CC(=O)OC(C)C,0.1185,1.157157099467801,0.063392324207044,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92882,78097
O=C(O)c1ccccc1,293.67,isopropyl acetate,CC(=O)OC(C)C,0.1336,1.317560905870029,0.1197707001440854,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92883,78098
O=C(O)c1ccccc1,298.34,isopropyl acetate,CC(=O)OC(C)C,0.1502,1.4996868066579467,0.1760005708275536,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92884,78099
O=C(O)c1ccccc1,303.36,isopropyl acetate,CC(=O)OC(C)C,0.1682,1.7028163028715784,0.231167799487993,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92885,78100
O=C(O)c1ccccc1,308.33,isopropyl acetate,CC(=O)OC(C)C,0.1878,1.932478779130938,0.2861147335570189,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92886,78101
O=C(O)c1ccccc1,313.25,isopropyl acetate,CC(=O)OC(C)C,0.2091,2.193029206917193,0.3410444156804887,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92887,78102
O=C(O)c1ccccc1,318.25,isopropyl acetate,CC(=O)OC(C)C,0.2322,2.489300341818201,0.3960772987480913,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92888,78103
O=C(O)c1ccccc1,324.02,isopropyl acetate,CC(=O)OC(C)C,0.2599,2.8647202684751343,0.4570822207924701,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,92889,78104
Brc1cc(Br)cc(Br)c1,288.15,DMAc,CC(=O)N(C)C,0.01588,0.1751393879175126,-0.7566161724113228,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92945,78160
Brc1cc(Br)cc(Br)c1,293.15,DMAc,CC(=O)N(C)C,0.01946,0.2143486963033768,-0.6688791535807865,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92946,78161
Brc1cc(Br)cc(Br)c1,298.15,DMAc,CC(=O)N(C)C,0.02398,0.2640493769909274,-0.5783148528667251,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92947,78162
Brc1cc(Br)cc(Br)c1,303.15,DMAc,CC(=O)N(C)C,0.02916,0.3211920665819635,-0.493235190299417,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92948,78163
Brc1cc(Br)cc(Br)c1,308.15,DMAc,CC(=O)N(C)C,0.03464,0.3818157445527677,-0.4181461670072972,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92949,78164
Brc1cc(Br)cc(Br)c1,313.15,DMAc,CC(=O)N(C)C,0.04104,0.4531060769182224,-0.3438001131588124,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92950,78165
Brc1cc(Br)cc(Br)c1,318.15,DMAc,CC(=O)N(C)C,0.04906,0.5434588266017362,-0.2648333532465229,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92951,78166
Brc1cc(Br)cc(Br)c1,323.15,DMAc,CC(=O)N(C)C,0.0581599999999999,0.6472178048644649,-0.1889495438555701,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92952,78167
Brc1cc(Br)cc(Br)c1,328.15,DMAc,CC(=O)N(C)C,0.06826,0.7639171323570121,-0.1169537499478695,"1,3,5-tribromobenzene",626-39-1,12279.0,No,10.1007/s10953-024-01370-y,92953,78168
Clc1ncnc2nc[nH]c12,283.15,DMAc,CC(=O)N(C)C,0.0175,0.1942739027850564,-0.7115855351576055,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92986,78186
Clc1ncnc2nc[nH]c12,288.15,DMAc,CC(=O)N(C)C,0.02173,0.2410917660488048,-0.6178176217280299,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92987,78187
Clc1ncnc2nc[nH]c12,293.15,DMAc,CC(=O)N(C)C,0.0267099999999999,0.296397783865854,-0.5281250478534005,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92988,78188
Clc1ncnc2nc[nH]c12,298.15,DMAc,CC(=O)N(C)C,0.03338,0.3711292987627707,-0.4304747589664263,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92989,78189
Clc1ncnc2nc[nH]c12,303.15,DMAc,CC(=O)N(C)C,0.04113,0.4586949195910454,-0.3384760699961917,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92990,78190
Clc1ncnc2nc[nH]c12,308.15,DMAc,CC(=O)N(C)C,0.0503599999999999,0.5642765098103517,-0.2485080285392479,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92991,78191
Clc1ncnc2nc[nH]c12,313.15,DMAc,CC(=O)N(C)C,0.06099,0.6876721608810278,-0.1626185569004894,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92992,78192
Clc1ncnc2nc[nH]c12,318.15,DMAc,CC(=O)N(C)C,0.07402,0.8420535145777408,-0.0746603071377799,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92993,78193
Clc1ncnc2nc[nH]c12,323.15,DMAc,CC(=O)N(C)C,0.08927,1.0273515519898362,0.0117190813420015,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92994,78194
Clc1ncnc2nc[nH]c12,328.15,DMAc,CC(=O)N(C)C,0.1067999999999999,1.246801295151478,0.0957972447411897,6-chloropurine,87-42-3,5359277.0,No,10.1016/j.jct.2018.07.028,92995,78195
O=C(O)c1ccccc1,288.65,DMAc,CC(=O)N(C)C,0.4694,9.597185604127615,0.9821438938940052,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93034,78214
O=C(O)c1ccccc1,293.35,DMAc,CC(=O)N(C)C,0.4722,9.660824226930226,0.9850141804462784,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93035,78215
O=C(O)c1ccccc1,302.15,DMAc,CC(=O)N(C)C,0.4752,9.692832153369665,0.9864506923105548,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93036,78216
O=C(O)c1ccccc1,308.65,DMAc,CC(=O)N(C)C,0.4832,9.943792681361437,0.9975520611002704,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93037,78217
O=C(O)c1ccccc1,311.65,DMAc,CC(=O)N(C)C,0.4889,10.142706270968008,1.0061538486595547,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93038,78218
O=C(O)c1ccccc1,315.15,DMAc,CC(=O)N(C)C,0.4963,10.410727569757665,1.017481081911049,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93039,78219
O=C(O)c1ccccc1,318.15,DMAc,CC(=O)N(C)C,0.5053,10.75968622424777,1.0317996065474049,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93040,78220
O=C(O)c1ccccc1,320.65,DMAc,CC(=O)N(C)C,0.5155,11.179617227073829,1.0484269342288068,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93041,78221
O=C(O)c1ccccc1,324.15,DMAc,CC(=O)N(C)C,0.5292,11.768754091592692,1.070730488350082,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93042,78222
O=C(O)c1ccccc1,329.15,DMAc,CC(=O)N(C)C,0.5484,12.649518270186524,1.1020739866514877,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,93043,78223
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,288.15,DMAc,CC(=O)N(C)C,0.0391,0.4416517457592924,-0.3549200485461537,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,93145,78325
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,293.15,DMAc,CC(=O)N(C)C,0.0448,0.50655548889125,-0.2953729743918871,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,93146,78326
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,298.15,DMAc,CC(=O)N(C)C,0.0512,0.5799492222848663,-0.2366100296213135,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,93147,78327
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,303.15,DMAc,CC(=O)N(C)C,0.0583,0.6620349785921583,-0.1791190640221673,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,93148,78328
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,308.15,DMAc,CC(=O)N(C)C,0.0659,0.7506842289048097,-0.1245427081133167,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,93149,78329
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,DMAc,CC(=O)N(C)C,0.059437,0.6926202444407136,-0.159504818705704,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93165,78335
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,DMAc,CC(=O)N(C)C,0.069144,0.8101789828055018,-0.0914190272225203,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93166,78336
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,DMAc,CC(=O)N(C)C,0.080368,0.948528694359106,-0.0229495265430299,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93167,78337
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,DMAc,CC(=O)N(C)C,0.0936999999999999,1.1166342285564044,0.047910936290098,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93168,78338
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,DMAc,CC(=O)N(C)C,0.10789,1.2997429515503391,0.1138574709518615,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93169,78339
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,DMAc,CC(=O)N(C)C,0.123599,1.508123975527634,0.1784370442356399,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93170,78340
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,DMAc,CC(=O)N(C)C,0.143074,1.7765713270773655,0.2495826485460104,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93171,78341
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,DMAc,CC(=O)N(C)C,0.164762,2.0885257654347664,0.3198398373780708,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93172,78342
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,DMAc,CC(=O)N(C)C,0.1895649999999999,2.463951672394129,0.3916321853842775,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93173,78343
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,283.15,DMAc,CC(=O)N(C)C,0.3391,5.59630032871283,0.7479010131112207,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93257,78417
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,288.15,DMAc,CC(=O)N(C)C,0.3485,5.805902653576786,0.7638697498268885,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93258,78418
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,293.15,DMAc,CC(=O)N(C)C,0.3656,6.2242401134350045,0.7940863381475092,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93259,78419
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,298.15,DMAc,CC(=O)N(C)C,0.3843,6.7080442114451,0.82659591629591,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93260,78420
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,303.15,DMAc,CC(=O)N(C)C,0.4104,7.443459486014667,0.8717748288912882,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93261,78421
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,308.15,DMAc,CC(=O)N(C)C,0.4361,8.229041290259184,0.9153492414573468,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93262,78422
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,313.15,DMAc,CC(=O)N(C)C,0.4657,9.2281382200519,0.9651140908074728,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93263,78423
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,318.15,DMAc,CC(=O)N(C)C,0.5017,10.605848827574873,1.02554543253005,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93264,78424
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,323.15,DMAc,CC(=O)N(C)C,0.5476,12.686564520473212,1.1033440325124677,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93265,78425
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,328.15,DMAc,CC(=O)N(C)C,0.5873,14.8388497837355,1.1714002384135938,"4,4′-methylene-bis-(2-chloroaniline)",101-14-4,7543.0,No,10.1021/acs.jced.0c00655,93266,78426
C=CC(=O)NC(C)(C)C,293.15,DMAc,CC(=O)N(C)C,0.08144,0.9575766794974172,-0.0188264391355977,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93406,78550
C=CC(=O)NC(C)(C)C,298.15,DMAc,CC(=O)N(C)C,0.08967,1.0586270820071564,0.0247430000045993,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93407,78551
C=CC(=O)NC(C)(C)C,303.15,DMAc,CC(=O)N(C)C,0.0979,1.1605208852568527,0.0646529606214812,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93408,78552
C=CC(=O)NC(C)(C)C,308.15,DMAc,CC(=O)N(C)C,0.11,1.3151277080390462,0.1189679278855857,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93409,78553
C=CC(=O)NC(C)(C)C,313.15,DMAc,CC(=O)N(C)C,0.127,1.540219098603277,0.1875825043080347,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93410,78554
C=CC(=O)NC(C)(C)C,318.15,DMAc,CC(=O)N(C)C,0.146,1.8008900714945335,0.2554872037687877,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93411,78555
C=CC(=O)NC(C)(C)C,323.15,DMAc,CC(=O)N(C)C,0.1719,2.1756863215083606,0.337596281348798,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93412,78556
C=CC(=O)NC(C)(C)C,328.15,DMAc,CC(=O)N(C)C,0.2028,2.6526219992466857,0.4236753670809009,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93413,78557
C=CC(=O)NC(C)(C)C,333.15,DMAc,CC(=O)N(C)C,0.2361,3.2062395622434336,0.5059959686336821,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93414,78558
C=CC(=O)NC(C)(C)C,338.15,DMAc,CC(=O)N(C)C,0.2738,3.891248781508847,0.5900889976972362,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93415,78559
C=CC(=O)NC(C)(C)C,343.15,DMAc,CC(=O)N(C)C,0.3165,4.754427432496591,0.6770982230863309,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93416,78560
C=CC(=O)NC(C)(C)C,348.15,DMAc,CC(=O)N(C)C,0.3639,5.84331383330218,0.766659212069502,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93417,78561
C=CC(=O)NC(C)(C)C,353.15,DMAc,CC(=O)N(C)C,0.4298,7.658953758454895,0.8841694474442028,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,93418,78562
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.15,DMAc,CC(=O)N(C)C,0.0536,0.6086739896079889,-0.2156152565040608,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93419,78563
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.15,DMAc,CC(=O)N(C)C,0.056,0.6343675866182586,-0.1976590156533451,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93420,78564
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.15,DMAc,CC(=O)N(C)C,0.0591,0.6683581707566817,-0.1749907382789608,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93421,78565
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.15,DMAc,CC(=O)N(C)C,0.0638,0.7215145093378507,-0.1417549310126134,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93422,78566
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.15,DMAc,CC(=O)N(C)C,0.0674,0.7613015326072988,-0.1184432959097977,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93423,78567
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,DMAc,CC(=O)N(C)C,0.0748,0.8473623491152916,-0.0719308369301876,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93424,78568
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,328.15,DMAc,CC(=O)N(C)C,0.0807,0.9153579990242996,-0.0384090189465846,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93425,78569
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,DMAc,CC(=O)N(C)C,0.0841,0.9525426458065795,-0.0211155716377771,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93426,78570
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.15,DMAc,CC(=O)N(C)C,0.0892,1.0107729964625043,0.0046536309091563,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93427,78571
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,DMAc,CC(=O)N(C)C,0.093,1.0527825773573003,0.0223386891306379,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93428,78572
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,348.15,DMAc,CC(=O)N(C)C,0.0995,1.1286048588366908,0.0525419156499723,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93429,78573
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,353.15,DMAc,CC(=O)N(C)C,0.1047,1.1882514322703162,0.074908346448151,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93430,78574
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,358.15,DMAc,CC(=O)N(C)C,0.1099,1.2479721286344183,0.0962048862154439,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,93431,78575
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,296.2,DMAc,CC(=O)N(C)C,0.02521,0.2784810837111051,-0.5552042996604344,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93448,78592
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,301.25,DMAc,CC(=O)N(C)C,0.02756,0.3036501981903525,-0.5176264310803659,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93449,78593
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,305.75,DMAc,CC(=O)N(C)C,0.03032,0.3335101192942237,-0.476890984275261,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93450,78594
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,310.75,DMAc,CC(=O)N(C)C,0.0326,0.3576382882565515,-0.4465559924253237,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93451,78595
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,314.95,DMAc,CC(=O)N(C)C,0.03437,0.3761535521372909,-0.4246348326448989,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93452,78596
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,319.25,DMAc,CC(=O)N(C)C,0.03695,0.403714263101235,-0.393925906827642,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93453,78597
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,324.75,DMAc,CC(=O)N(C)C,0.03951,0.4304234157689172,-0.3661041103374606,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93454,78598
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,330.05,DMAc,CC(=O)N(C)C,0.04223,0.4588704881398346,-0.3383098726826857,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93455,78599
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,336.15,DMAc,CC(=O)N(C)C,0.04522,0.4898186324105268,-0.3099646985923421,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93456,78600
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,340.25,DMAc,CC(=O)N(C)C,0.04878,0.528116280055058,-0.2772704444617074,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93457,78601
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,345.75,DMAc,CC(=O)N(C)C,0.05176,0.5589398126935214,-0.2526349549442993,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93458,78602
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,350.55,DMAc,CC(=O)N(C)C,0.05485,0.5912746008846544,-0.2282107763916548,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93459,78603
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,354.78,DMAc,CC(=O)N(C)C,0.05823,0.6271751460750102,-0.2026111603624359,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,93460,78604
Oc1ccc(Cl)c2cccnc12,278.15,2-ethoxyethanol,CCOCCO,0.01609,0.1713861374767498,-0.7660243087887028,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93533,78667
Oc1ccc(Cl)c2cccnc12,283.15,2-ethoxyethanol,CCOCCO,0.01942,0.2065241093875816,-0.6850292420085312,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93534,78668
Oc1ccc(Cl)c2cccnc12,288.15,2-ethoxyethanol,CCOCCO,0.02486,0.2645019492977389,-0.5775711230006967,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93535,78669
Oc1ccc(Cl)c2cccnc12,293.15,2-ethoxyethanol,CCOCCO,0.02845,0.3021870018314517,-0.5197242201898472,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93536,78670
Oc1ccc(Cl)c2cccnc12,298.15,2-ethoxyethanol,CCOCCO,0.03326,0.3533244109457604,-0.4518263564151212,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93537,78671
Oc1ccc(Cl)c2cccnc12,303.15,2-ethoxyethanol,CCOCCO,0.03975,0.4230305419363809,-0.3736282763232991,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93538,78672
Oc1ccc(Cl)c2cccnc12,308.15,2-ethoxyethanol,CCOCCO,0.04656,0.4965785113375,-0.3040120777928661,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93539,78673
Oc1ccc(Cl)c2cccnc12,313.15,2-ethoxyethanol,CCOCCO,0.05503,0.5891640070051917,-0.2297637927806991,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93540,78674
Oc1ccc(Cl)c2cccnc12,318.15,2-ethoxyethanol,CCOCCO,0.06458,0.6949420799859024,-0.1580513902166929,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93541,78675
Oc1ccc(Cl)c2cccnc12,323.15,2-ethoxyethanol,CCOCCO,0.0768,0.8325167690075579,-0.0796070099368341,5-chloro-8-hydroxyquinoline,130-16-5,2817.0,No,10.1016/j.jct.2020.106315,93542,78676
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,2-ethoxyethanol,CCOCCO,0.06432,0.7204331874543441,-0.1424062891946647,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93553,78687
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,2-ethoxyethanol,CCOCCO,0.07286,0.8194989698569275,-0.0864515880187208,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93554,78688
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,2-ethoxyethanol,CCOCCO,0.08087,0.91286220347836,-0.0395947742570391,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93555,78689
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,2-ethoxyethanol,CCOCCO,0.09185,1.043710946872933,0.0185802385516405,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93556,78690
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,2-ethoxyethanol,CCOCCO,0.1026,1.1741467563764578,0.0697223826877207,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93557,78691
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,2-ethoxyethanol,CCOCCO,0.1133,1.3057863004281052,0.1158721079200845,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93558,78692
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,2-ethoxyethanol,CCOCCO,0.1255,1.4593256993472967,0.1641522306483749,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93559,78693
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,2-ethoxyethanol,CCOCCO,0.1381,1.6210317212187129,0.2097915134391712,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93560,78694
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,2-ethoxyethanol,CCOCCO,0.1523,1.8084851229733592,0.2573149405031392,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93561,78695
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,2-ethoxyethanol,CCOCCO,0.1679,2.019308809611848,0.305202739971336,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,93562,78696
COc1cccc(C(=O)O)c1OC,278.15,2-ethoxyethanol,CCOCCO,0.04181,0.4573024784304972,-0.3397964448782904,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93701,78805
COc1cccc(C(=O)O)c1OC,283.15,2-ethoxyethanol,CCOCCO,0.04845,0.5309660232837986,-0.2749332686971886,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93702,78806
COc1cccc(C(=O)O)c1OC,288.15,2-ethoxyethanol,CCOCCO,0.05519,0.6060530440906561,-0.217489363048718,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93703,78807
COc1cccc(C(=O)O)c1OC,293.15,2-ethoxyethanol,CCOCCO,0.06439,0.7102025630380122,-0.1486177647135682,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93704,78808
COc1cccc(C(=O)O)c1OC,298.15,2-ethoxyethanol,CCOCCO,0.07331,0.8124372549068974,-0.0902101699182402,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93705,78809
COc1cccc(C(=O)O)c1OC,303.15,2-ethoxyethanol,CCOCCO,0.08397,0.9367708382513243,-0.0283666373460886,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93706,78810
COc1cccc(C(=O)O)c1OC,308.15,2-ethoxyethanol,CCOCCO,0.09738,1.097066962116159,0.0402331365902112,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93707,78811
COc1cccc(C(=O)O)c1OC,313.15,2-ethoxyethanol,CCOCCO,0.1093,1.24149057022056,0.0939434252061455,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93708,78812
COc1cccc(C(=O)O)c1OC,318.15,2-ethoxyethanol,CCOCCO,0.1278999999999999,1.4762553288924911,0.1691614783129693,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93709,78813
COc1cccc(C(=O)O)c1OC,323.15,2-ethoxyethanol,CCOCCO,0.1463,1.715009817740666,0.2342666105469477,"2,3-dimethoxybenzoic acid",1521-38-6,15204.0,No,10.1016/j.molliq.2021.118029,93710,78814
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,2-ethoxyethanol,CCOCCO,0.04845,0.5336262553223298,-0.2727628105362384,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93711,78815
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,2-ethoxyethanol,CCOCCO,0.0561029999999999,0.6198206522016138,-0.20773395731943,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93712,78816
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,2-ethoxyethanol,CCOCCO,0.063232,0.7003249451094022,-0.1547004040955039,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93713,78817
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,2-ethoxyethanol,CCOCCO,0.07522,0.8393702367347627,-0.0760464345181735,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93714,78818
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,2-ethoxyethanol,CCOCCO,0.087207,0.9811606738440865,-0.0082598671867889,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93715,78819
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,2-ethoxyethanol,CCOCCO,0.102003,1.160798840630478,0.0647569656701711,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93716,78820
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,2-ethoxyethanol,CCOCCO,0.1234929999999999,1.4327000328137327,0.1561552708365167,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93717,78821
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,2-ethoxyethanol,CCOCCO,0.146142,1.731586177201578,0.2384441102959816,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93718,78822
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,2-ethoxyethanol,CCOCCO,0.1767119999999999,2.1605855997460623,0.3345714772017195,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,93719,78823
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.25,isopentanol,CC(C)CCO,0.0027,0.0251795043776009,-1.598952822607482,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93963,79062
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,282.97,isopentanol,CC(C)CCO,0.0038,0.0353217946495299,-1.4519572386565522,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93964,79063
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.76,isopentanol,CC(C)CCO,0.0057,0.0527978958677177,-1.2773833848761882,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93965,79064
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,292.64,isopentanol,CC(C)CCO,0.0074,0.0684127553589133,-1.1648629177895446,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93966,79065
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,297.33,isopentanol,CC(C)CCO,0.0102,0.094148918221469,-1.02618466569666,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93967,79066
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.27,isopentanol,CC(C)CCO,0.0141,0.1300530247856347,-0.8858795424882274,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93968,79067
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.06,isopentanol,CC(C)CCO,0.0193,0.1781473832382122,-0.7492205525077525,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93969,79068
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.04,isopentanol,CC(C)CCO,0.0267,0.2471490820779504,-0.6070409981881175,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93970,79069
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,316.78,isopentanol,CC(C)CCO,0.0361,0.3358892818562234,-0.4738038541665669,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93971,79070
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,321.47,isopentanol,CC(C)CCO,0.0485,0.4550847491419681,-0.3419077183816927,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,93972,79071
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,isopentanol,CC(C)CCO,0.006087,0.056964514708538,-1.244395598105303,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94022,79112
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,isopentanol,CC(C)CCO,0.007107,0.066269975649904,-1.1786831889850948,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94023,79113
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,isopentanol,CC(C)CCO,0.00815,0.0757182209139483,-1.1207995988330703,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94024,79114
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,isopentanol,CC(C)CCO,0.009531,0.0882516957150364,-1.0542769410947237,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94025,79115
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,isopentanol,CC(C)CCO,0.011,0.1015475008607635,-0.9933307603511042,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94026,79116
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,isopentanol,CC(C)CCO,0.01255,0.1154832321279629,-0.937481069650204,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94027,79117
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,isopentanol,CC(C)CCO,0.01422,0.1304457888048365,-0.8845699367120369,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94028,79118
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,isopentanol,CC(C)CCO,0.01659,0.1518071510845932,-0.8187077699199276,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94029,79119
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,isopentanol,CC(C)CCO,0.01885,0.1720887654580389,-0.7642474809730736,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94030,79120
NC(=O)Cc1ccccc1,273.75,isopentanol,CC(C)CCO,0.00636102,0.0597880574471436,-1.223385556860689,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94053,79143
NC(=O)Cc1ccccc1,279.15,isopentanol,CC(C)CCO,0.0072888599999999,0.068231297088942,-1.1660163726272368,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94054,79144
NC(=O)Cc1ccccc1,283.65,isopentanol,CC(C)CCO,0.00842351,0.0786135938033893,-1.104502349592427,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94055,79145
NC(=O)Cc1ccccc1,289.15,isopentanol,CC(C)CCO,0.0103191999999999,0.0959956541412395,-1.017748427639602,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94056,79146
NC(=O)Cc1ccccc1,293.35,isopentanol,CC(C)CCO,0.01221794,0.1134297095589086,-0.9452731799439392,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94057,79147
NC(=O)Cc1ccccc1,298.95,isopentanol,CC(C)CCO,0.0151693199999999,0.1405086350447256,-0.8522969851038195,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94058,79148
NC(=O)Cc1ccccc1,303.25,isopentanol,CC(C)CCO,0.01771292,0.1638258451081779,-0.7856175830246752,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94059,79149
NC(=O)Cc1ccccc1,308.85,isopentanol,CC(C)CCO,0.02185032,0.2018692182661663,-0.6949298987696905,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94060,79150
NC(=O)Cc1ccccc1,313.15,isopentanol,CC(C)CCO,0.0255173,0.2356356790449799,-0.6277589497118353,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94061,79151
NC(=O)Cc1ccccc1,319.15,isopentanol,CC(C)CCO,0.03118834,0.2880604826741622,-0.5405163159427209,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94062,79152
NC(=O)Cc1ccccc1,324.65,isopentanol,CC(C)CCO,0.03714198,0.3433420886063204,-0.4642729553010971,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94063,79153
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,isopentanol,CC(C)CCO,0.002414,0.0224047486565904,-1.6496599237736154,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94237,79300
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,isopentanol,CC(C)CCO,0.003289,0.0304103864576197,-1.51697806077184,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94238,79301
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,isopentanol,CC(C)CCO,0.004216,0.0388353695435187,-1.4107725578984658,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94239,79302
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,isopentanol,CC(C)CCO,0.005601,0.051422354816338,-1.288848039316555,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94240,79303
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,isopentanol,CC(C)CCO,0.007659,0.0701299630525225,-1.154096389906148,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94241,79304
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,isopentanol,CC(C)CCO,0.010212,0.0933032432867636,-1.0301032596075894,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94242,79305
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,isopentanol,CC(C)CCO,0.013707,0.1250807174269018,-0.9028096364341324,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94243,79306
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,isopentanol,CC(C)CCO,0.018335,0.1672966859220826,-0.7765126621458414,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94244,79307
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,isopentanol,CC(C)CCO,0.024965,0.2282374331306686,-0.6416131256107724,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,94245,79308
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,278.15,isopentanol,CC(C)CCO,0.005264,0.0492218028090731,-1.3078424837723068,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,94301,79364
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,283.15,isopentanol,CC(C)CCO,0.00724,0.0675191925936961,-1.1705727597206566,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,94302,79365
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,288.15,isopentanol,CC(C)CCO,0.009769,0.0909080582458476,-1.0413976184656746,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,94303,79366
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,293.15,isopentanol,CC(C)CCO,0.0130099999999999,0.1208899006936741,-0.9176099791740708,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,94304,79367
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,298.15,isopentanol,CC(C)CCO,0.0173299999999999,0.1610140267034937,-0.7931362888465386,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,94305,79368
C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F,303.15,isopentanol,CC(C)CCO,0.02158,0.2004086384209045,-0.6980835625569122,Metamifop,256412-89-2,11636326.0,No,10.1021/acs.jced.4c00533,94306,79369
Nc1ncccn1,272.65,isopentanol,CC(C)CCO,0.01022,0.0965315125496585,-1.0153308888080923,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94307,79370
Nc1ncccn1,278.25,isopentanol,CC(C)CCO,0.01356,0.1278492684302833,-0.8933017527186007,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94308,79371
Nc1ncccn1,283.55,isopentanol,CC(C)CCO,0.01741,0.1639825547938993,-0.7852023517067803,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94309,79372
Nc1ncccn1,288.15,isopentanol,CC(C)CCO,0.02146,0.2020877202299637,-0.694460075393119,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94310,79373
Nc1ncccn1,293.15,isopentanol,CC(C)CCO,0.02636,0.2482975732655394,-0.6050275249985386,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94311,79374
Nc1ncccn1,297.85,isopentanol,CC(C)CCO,0.0321199999999999,0.3030425156487225,-0.5184964374503691,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94312,79375
Nc1ncccn1,302.65,isopentanol,CC(C)CCO,0.03847,0.3636948362411569,-0.4392628650379236,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94313,79376
Nc1ncccn1,307.25,isopentanol,CC(C)CCO,0.04577,0.4341178049884722,-0.3623924015612809,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94314,79377
Nc1ncccn1,312.55,isopentanol,CC(C)CCO,0.05457,0.5197651126978909,-0.2841928742603093,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94315,79378
Nc1ncccn1,317.35,isopentanol,CC(C)CCO,0.0637799999999999,0.6106461102058234,-0.2142104049966347,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94316,79379
Nc1ncccn1,323.35,isopentanol,CC(C)CCO,0.07694,0.7428357271391549,-0.1291072167709014,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,94317,79380
CCOC(=O)c1ccc(N)cc1,283.15,isopentanol,CC(C)CCO,0.0335,0.3209045635012055,-0.4936241068705302,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94318,79381
CCOC(=O)c1ccc(N)cc1,287.15,isopentanol,CC(C)CCO,0.0371,0.3553903877387895,-0.4492943227559747,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94319,79382
CCOC(=O)c1ccc(N)cc1,291.15,isopentanol,CC(C)CCO,0.0439,0.421937476163396,-0.3747518992017948,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94320,79383
CCOC(=O)c1ccc(N)cc1,295.15,isopentanol,CC(C)CCO,0.0529,0.5113456520747265,-0.2912854324659545,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94321,79384
CCOC(=O)c1ccc(N)cc1,299.15,isopentanol,CC(C)CCO,0.0632,0.615299560007693,-0.2109133954699094,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94322,79385
CCOC(=O)c1ccc(N)cc1,303.15,isopentanol,CC(C)CCO,0.0757,0.7441718625575258,-0.1283267548560312,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94323,79386
CCOC(=O)c1ccc(N)cc1,307.15,isopentanol,CC(C)CCO,0.0917,0.9138209780215576,-0.0391388763367493,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94324,79387
CCOC(=O)c1ccc(N)cc1,311.15,isopentanol,CC(C)CCO,0.1151,1.1728572411814548,0.069245153513458,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94325,79388
CCOC(=O)c1ccc(N)cc1,315.15,isopentanol,CC(C)CCO,0.1446,1.518447035157969,0.1813996479238291,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94326,79389
CCOC(=O)c1ccc(N)cc1,318.15,isopentanol,CC(C)CCO,0.1721,1.8619995016400863,0.2699795604074133,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94327,79390
CCOC(=O)c1ccc(N)cc1,321.15,isopentanol,CC(C)CCO,0.2062,2.319909395390244,0.3654710237484704,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94328,79391
CCOC(=O)c1ccc(N)cc1,324.15,isopentanol,CC(C)CCO,0.2516,2.993720801651149,0.4762112950196405,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94329,79392
CCOC(=O)c1ccc(N)cc1,327.15,isopentanol,CC(C)CCO,0.3054,3.903965849933202,0.5915060100063255,Benzocaine,94-09-7,2337.0,Yes,10.1021/acs.jced.6b00037,94330,79393
On1nnc2ccccc21,278.15,isopentanol,CC(C)CCO,0.01092,0.1026929641001202,-0.9884593106107844,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94337,79400
On1nnc2ccccc21,280.65,isopentanol,CC(C)CCO,0.01135,0.1065358239460759,-0.9725043309482316,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94338,79401
On1nnc2ccccc21,283.15,isopentanol,CC(C)CCO,0.01182,0.1107425096151338,-0.9556856388550176,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94339,79402
On1nnc2ccccc21,285.65,isopentanol,CC(C)CCO,0.01228,0.1148380152773045,-0.93991432193627,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94340,79403
On1nnc2ccccc21,288.15,isopentanol,CC(C)CCO,0.01275,0.119006815054164,-0.9244281675514244,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94341,79404
On1nnc2ccccc21,290.65,isopentanol,CC(C)CCO,0.01321,0.1230746379317965,-0.9098314331863596,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94342,79405
On1nnc2ccccc21,293.15,isopentanol,CC(C)CCO,0.0137,0.1273904907901897,-0.894862989202244,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94343,79406
On1nnc2ccccc21,295.65,isopentanol,CC(C)CCO,0.01426,0.1323754424889608,-0.8781925751738424,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94344,79407
On1nnc2ccccc21,298.15,isopentanol,CC(C)CCO,0.01483,0.1374367316346608,-0.8618971812915669,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94345,79408
On1nnc2ccccc21,300.65,isopentanol,CC(C)CCO,0.01549,0.1432952273943807,-0.8437682740185759,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94346,79409
On1nnc2ccccc21,303.15,isopentanol,CC(C)CCO,0.01609,0.1485904808866244,-0.828009011778873,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94347,79410
On1nnc2ccccc21,305.65,isopentanol,CC(C)CCO,0.01673,0.1542282858831264,-0.811835968202102,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94348,79411
On1nnc2ccccc21,308.15,isopentanol,CC(C)CCO,0.01743,0.1604147713823815,-0.7947556433181336,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94349,79412
On1nnc2ccccc21,310.65,isopentanol,CC(C)CCO,0.0181,0.1662963896248953,-0.7791171794215276,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94350,79413
On1nnc2ccccc21,313.15,isopentanol,CC(C)CCO,0.01882,0.1726042146858635,-0.7629486037977179,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,94351,79414
O=C(O)c1ccccc1,278.15,n-heptane,CCCCCCC,0.005,0.0349393088299452,-1.4566856904896024,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,94719,79780
O=C(O)c1ccccc1,283.15,n-heptane,CCCCCCC,0.006,0.0417014335903149,-1.379849014818539,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,94720,79781
O=C(O)c1ccccc1,293.15,n-heptane,CCCCCCC,0.01,0.0689344419697196,-1.1615637357117807,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,94721,79782
O=C(O)c1ccccc1,303.15,n-heptane,CCCCCCC,0.015,0.1026347763734091,-0.9887054596137718,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,94722,79783
O=C(O)c1ccccc1,313.15,n-heptane,CCCCCCC,0.022,0.1496778230394562,-0.8248425419753558,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,94723,79784
O=C(O)c1ccccc1,323.15,n-heptane,CCCCCCC,0.033,0.2241009859467513,-0.6495562327541329,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,94724,79785
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,278.15,ethyl formate,CCOC=O,0.001523,0.0193522666368708,-1.713268160865486,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94927,79970
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,283.15,ethyl formate,CCOC=O,0.001704,0.0215104601873519,-1.667350298367083,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94928,79971
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,288.15,ethyl formate,CCOC=O,0.001916,0.0240279868149583,-1.619282615038001,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94929,79972
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,293.15,ethyl formate,CCOC=O,0.002184,0.0272064808746124,-1.5653276300532792,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94930,79973
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,298.15,ethyl formate,CCOC=O,0.002468,0.0305920935735524,-1.5143908010039109,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94931,79974
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,303.15,ethyl formate,CCOC=O,0.002751,0.0338088100857095,-1.470970114129357,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94932,79975
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,308.15,ethyl formate,CCOC=O,0.003055,0.0372915671745627,-1.428389365070895,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94933,79976
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,313.15,ethyl formate,CCOC=O,0.003405,0.0412418337002999,-1.3846620332959554,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94934,79977
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,318.15,ethyl formate,CCOC=O,0.003812,0.0459371445641498,-1.3378360038857555,Nimodipine,66085-59-4,4497.0,Yes,10.1016/j.jct.2020.106259,94935,79978
NC(=O)Cc1ccccc1,273.75,ethyl formate,CCOC=O,0.00422439,0.0541421075422166,-1.266464842837023,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94989,80032
NC(=O)Cc1ccccc1,279.15,ethyl formate,CCOC=O,0.00454584,0.0578599893169506,-1.2376216508745177,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94990,80033
NC(=O)Cc1ccccc1,283.65,ethyl formate,CCOC=O,0.00513776,0.0650363502712188,-1.1868438385939486,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94991,80034
NC(=O)Cc1ccccc1,289.15,ethyl formate,CCOC=O,0.00603049,0.0758361027194536,-1.1201239938520338,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94992,80035
NC(=O)Cc1ccccc1,293.35,ethyl formate,CCOC=O,0.0069495699999999,0.0869732509779486,-1.0606142961045268,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94993,80036
NC(=O)Cc1ccccc1,298.95,ethyl formate,CCOC=O,0.00851517,0.1059141457083898,-0.9750460324059528,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94994,80037
NC(=O)Cc1ccccc1,303.25,ethyl formate,CCOC=O,0.00984697,0.121914455549543,-0.9139447964883316,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94995,80038
NC(=O)Cc1ccccc1,308.85,ethyl formate,CCOC=O,0.01211513,0.1491687733958908,-0.8263220814291887,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94996,80039
NC(=O)Cc1ccccc1,313.15,ethyl formate,CCOC=O,0.01408194,0.1724095117176242,-0.7634387781138211,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94997,80040
NC(=O)Cc1ccccc1,319.15,ethyl formate,CCOC=O,0.01707538,0.2082498906048015,-0.6814152180591989,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94998,80041
NC(=O)Cc1ccccc1,324.65,ethyl formate,CCOC=O,0.02025411,0.2458785682903058,-0.6092793243677985,2-phenylacetamide,103-81-1,7680.0,No,10.1016/j.molliq.2019.111264,94999,80042
O=C(O)COc1ccc(Cl)cc1,283.15,ethyl formate,CCOC=O,0.01387,0.1772481586372244,-0.751418267839375,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95114,80157
O=C(O)COc1ccc(Cl)cc1,288.15,ethyl formate,CCOC=O,0.01641,0.2088254616526214,-0.6802165498217121,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95115,80158
O=C(O)COc1ccc(Cl)cc1,293.15,ethyl formate,CCOC=O,0.0193,0.2446196459168257,-0.6115086667983259,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95116,80159
O=C(O)COc1ccc(Cl)cc1,298.15,ethyl formate,CCOC=O,0.02226,0.2815092418748654,-0.5505073428042105,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95117,80160
O=C(O)COc1ccc(Cl)cc1,303.15,ethyl formate,CCOC=O,0.02544,0.3199273949973346,-0.4949485702104365,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95118,80161
O=C(O)COc1ccc(Cl)cc1,308.15,ethyl formate,CCOC=O,0.02993,0.3754691528595728,-0.425425737203536,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95119,80162
O=C(O)COc1ccc(Cl)cc1,313.15,ethyl formate,CCOC=O,0.03604,0.4512999897955435,-0.3455346762997947,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95120,80163
O=C(O)COc1ccc(Cl)cc1,318.15,ethyl formate,CCOC=O,0.04231,0.5303596591167382,-0.2754295171999767,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95121,80164
O=C(O)COc1ccc(Cl)cc1,323.15,ethyl formate,CCOC=O,0.04874,0.6113561879478705,-0.213705687648283,4-chlorophenoxyacetic acid,122-88-3,26229.0,No,10.1021/acs.jced.1c00153,95122,80165
Nc1ncccn1,272.65,ethyl formate,CCOC=O,0.0285699999999999,0.3758976996030211,-0.4249303320482814,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95254,80297
Nc1ncccn1,278.25,ethyl formate,CCOC=O,0.03639,0.4790626809705802,-0.3196076594065415,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95255,80298
Nc1ncccn1,283.55,ethyl formate,CCOC=O,0.04707,0.6221388752283687,-0.2061126603039082,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95256,80299
Nc1ncccn1,288.15,ethyl formate,CCOC=O,0.0542299999999999,0.7177001619838279,-0.1440569557480731,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95257,80300
Nc1ncccn1,293.15,ethyl formate,CCOC=O,0.06309,0.8370142513507395,-0.0772671474663638,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95258,80301
Nc1ncccn1,297.85,ethyl formate,CCOC=O,0.0772,1.033277510289185,0.0142169768937305,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95259,80302
Nc1ncccn1,302.65,ethyl formate,CCOC=O,0.09278,1.2547558799936809,0.0985592395346689,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95260,80303
Nc1ncccn1,307.25,ethyl formate,CCOC=O,0.1064,1.4515380550268626,0.1618284262314387,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95261,80304
Nc1ncccn1,312.55,ethyl formate,CCOC=O,0.1253,1.7333563022841996,0.2388878438512083,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95262,80305
Nc1ncccn1,317.35,ethyl formate,CCOC=O,0.1402,1.9597315514515663,0.292196584770769,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95263,80306
Nc1ncccn1,323.35,ethyl formate,CCOC=O,0.1625,2.3120584034578857,0.3639988003276979,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,95264,80307
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,ethyl formate,CCOC=O,0.00422,0.0526767838042166,-1.278380748872001,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,95265,80308
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,ethyl formate,CCOC=O,0.00508,0.0631344543147885,-1.1997335688844306,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,95266,80309
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,ethyl formate,CCOC=O,0.00607,0.0748472411245543,-1.1258242031561223,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,95267,80310
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,ethyl formate,CCOC=O,0.00713,0.0873912117603755,-1.0585322387142804,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,95268,80311
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,ethyl formate,CCOC=O,0.00842,0.1025000051861504,-0.989276112634408,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,95269,80312
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,ethyl formate,CCOC=O,0.00988,0.1197902638589794,-0.9215784784754936,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,95270,80313
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,ethyl formate,CCOC=O,0.0116,0.1400339293462885,-0.8537667247318724,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,95271,80314
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,278.55,benzene,c1ccccc1,6.950000000000001e-05,0.0007958278271709,-3.099180879244016,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,95341,80374
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,288.45,benzene,c1ccccc1,0.000111,0.0012561622151509,-2.900954274137035,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,95342,80375
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,299.85,benzene,c1ccccc1,0.000163,0.0018194917472617,-2.740049909919356,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,95343,80376
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,307.25,benzene,c1ccccc1,0.000236,0.0026108264882004,-2.5832219898090103,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,95344,80377
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,316.15,benzene,c1ccccc1,0.000289,0.0031625104783172,-2.499968026869781,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,95345,80378
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,324.35,benzene,c1ccccc1,0.000361,0.0039103168437351,-2.407788051322593,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,95346,80379
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,333.35,benzene,c1ccccc1,0.000488,0.0052269668759083,-2.2817502520843465,Telmisartan,144701-48-4,65999.0,Yes,10.1007/s10953-016-0484-8,95347,80380
CC(=O)c1cccc(O)c1,289.15,benzene,c1ccccc1,0.00506,0.0574962540348934,-1.240360449309846,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95474,80507
CC(=O)c1cccc(O)c1,292.15,benzene,c1ccccc1,0.00532,0.0602514129039033,-1.2200327643684648,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95475,80508
CC(=O)c1cccc(O)c1,295.15,benzene,c1ccccc1,0.00707,0.0799249459585509,-1.0973176487054588,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95476,80509
CC(=O)c1cccc(O)c1,298.15,benzene,c1ccccc1,0.00848,0.0956550599703815,-1.0192920516785875,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95477,80510
CC(=O)c1cccc(O)c1,301.15,benzene,c1ccccc1,0.01217,0.1372929589020234,-0.8623517350750379,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95478,80511
CC(=O)c1cccc(O)c1,304.15,benzene,c1ccccc1,0.01497,0.1687438034713559,-0.7727721661568335,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95479,80512
CC(=O)c1cccc(O)c1,307.15,benzene,c1ccccc1,0.01978,0.2232353588201525,-0.651237015270904,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95480,80513
CC(=O)c1cccc(O)c1,310.15,benzene,c1ccccc1,0.02375,0.2681369495851904,-0.5716433356058623,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95481,80514
CC(=O)c1cccc(O)c1,313.15,benzene,c1ccccc1,0.02809,0.3173676098277787,-0.4984373989134441,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95482,80515
CC(=O)c1cccc(O)c1,316.15,benzene,c1ccccc1,0.0308,0.347652944582059,-0.4588540878364727,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95483,80516
CC(=O)c1cccc(O)c1,319.15,benzene,c1ccccc1,0.03705,0.419332609298641,-0.377441363478162,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95484,80517
CC(=O)c1cccc(O)c1,322.15,benzene,c1ccccc1,0.0452799999999999,0.5149365325593432,-0.2882462957312999,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95485,80518
CC(=O)c1cccc(O)c1,325.15,benzene,c1ccccc1,0.06141,0.7076592477935933,-0.1501758135341535,m-hydroxyacetophenone (m-HAP),121-71-1,8487.0,No,10.1016/j.molliq.2022.118798,95486,80519
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,283.25,benzene,c1ccccc1,3.1e-05,0.0003529812035735,-3.4522484203958466,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95495,80528
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.35,benzene,c1ccccc1,4.3e-05,0.0004866467042441,-3.312786213485419,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95496,80529
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.15,benzene,c1ccccc1,6.4e-05,0.0007201587460216,-3.1425717606213457,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95497,80530
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.45,benzene,c1ccccc1,8.2e-05,0.0009168121209271,-3.0377196536478857,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95498,80531
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.35,benzene,c1ccccc1,9.8e-05,0.001089197985032,-2.962893170756863,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95499,80532
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.45,benzene,c1ccccc1,0.000123,0.0013585689032193,-2.8669183303568126,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95500,80533
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.25,benzene,c1ccccc1,0.000145,0.0015921470348015,-2.798016827644641,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95501,80534
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,318.3,benzene,c1ccccc1,0.000178,0.0019423528573292,-2.7116718711990533,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95502,80535
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.35,benzene,c1ccccc1,0.000199,0.0021579023444094,-2.6659682131488105,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95503,80536
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,328.25,benzene,c1ccccc1,0.0002179999999999,0.0023494686408951,-2.629030347268852,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95504,80537
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.15,benzene,c1ccccc1,0.0002389999999999,0.0025599401624133,-2.591770186030894,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95505,80538
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.35,benzene,c1ccccc1,0.000266,0.0028304262758035,-2.548148152713211,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95506,80539
Nc1ccc(Cc2ccc(N)cc2)cc1,293.15,benzene,c1ccccc1,0.0207,0.2378346136325416,-0.6237249393907146,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,95686,80699
Nc1ccc(Cc2ccc(N)cc2)cc1,298.15,benzene,c1ccccc1,0.0299,0.3447214109113433,-0.4625317413908046,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,95687,80700
Nc1ccc(Cc2ccc(N)cc2)cc1,303.15,benzene,c1ccccc1,0.039,0.4511512390559576,-0.3456778455346539,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,95688,80701
Nc1ccc(Cc2ccc(N)cc2)cc1,308.15,benzene,c1ccccc1,0.0499,0.5803078359613437,-0.236341565069115,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,95689,80702
Nc1ccc(Cc2ccc(N)cc2)cc1,313.15,benzene,c1ccccc1,0.066,0.7759504187011803,-0.1101660281908027,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,95690,80703
Nc1ccc(Cc2ccc(N)cc2)cc1,318.15,benzene,c1ccccc1,0.0865,1.033301867665967,0.0142272143658001,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,95691,80704
Nc1ccc(Cc2ccc(N)cc2)cc1,323.15,benzene,c1ccccc1,0.1142,1.39797801931957,0.1455003429666967,"4,4′-diaminodiphenylmethane",101-77-9,7577.0,No,10.1021/je501111d,95692,80705
c1cc2c3c(cccc3c1)CC2,283.0,benzene,c1ccccc1,0.118,1.5237696542218158,0.1829193203754337,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95743,80750
c1cc2c3c(cccc3c1)CC2,288.0,benzene,c1ccccc1,0.1312,1.7097123270679693,0.2329230429786876,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95744,80751
c1cc2c3c(cccc3c1)CC2,293.2,benzene,c1ccccc1,0.1424,1.868172220870845,0.2714169099702165,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95745,80752
c1cc2c3c(cccc3c1)CC2,298.0,benzene,c1ccccc1,0.1623,2.167196121180937,0.3358982147312659,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95746,80753
c1cc2c3c(cccc3c1)CC2,303.0,benzene,c1ccccc1,0.1873,2.562308483777662,0.4086314145333295,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95747,80754
c1cc2c3c(cccc3c1)CC2,308.3,benzene,c1ccccc1,0.2148,3.021740880297622,0.480257220068604,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95748,80755
c1cc2c3c(cccc3c1)CC2,313.0,benzene,c1ccccc1,0.2437,3.538733857972564,0.548847901331992,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95749,80756
c1cc2c3c(cccc3c1)CC2,318.0,benzene,c1ccccc1,0.2769,4.179434782365368,0.6211175527086426,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95750,80757
c1cc2c3c(cccc3c1)CC2,323.0,benzene,c1ccccc1,0.3121,4.92097426763431,0.6920510940619929,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,95751,80758
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,283.35,"1,2-dichloroethane",ClCCCl,0.0001189999999999,0.0015249381564605,-2.8167477686795137,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95966,80966
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.25,"1,2-dichloroethane",ClCCCl,0.000127,0.0016180698356245,-2.791002738241749,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95967,80967
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,293.3,"1,2-dichloroethane",ClCCCl,0.00014,0.0017730447217981,-2.751280309979911,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95968,80968
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,297.95,"1,2-dichloroethane",ClCCCl,0.000153,0.0019269649356052,-2.7151261879972126,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95969,80969
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.45,"1,2-dichloroethane",ClCCCl,0.000163,0.0020393911435812,-2.690499471030235,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95970,80970
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,308.35,"1,2-dichloroethane",ClCCCl,0.000176,0.002189045696824,-2.659745172341908,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95971,80971
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,313.45,"1,2-dichloroethane",ClCCCl,0.00019,0.0023485723223461,-2.6291960615347096,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95972,80972
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,318.25,"1,2-dichloroethane",ClCCCl,0.000208,0.0025560355277282,-2.592433113976438,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95973,80973
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,323.45,"1,2-dichloroethane",ClCCCl,0.000219,0.0026740399534675,-2.572832108128317,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95974,80974
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,327.95,"1,2-dichloroethane",ClCCCl,0.000231,0.0028048960183617,-2.5520832340473043,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95975,80975
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,333.35,"1,2-dichloroethane",ClCCCl,0.000249,0.0030032046812041,-2.522415067771621,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95976,80976
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,338.15,"1,2-dichloroethane",ClCCCl,0.000271,0.0032489720264844,-2.4882540278965544,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,95977,80977
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,293.15,"1,2-dichloroethane",ClCCCl,0.01698,0.218639211680133,-0.6602719471934849,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96059,81059
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,298.15,"1,2-dichloroethane",ClCCCl,0.01995,0.256395171587479,-0.5910901576737309,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96060,81060
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,303.15,"1,2-dichloroethane",ClCCCl,0.0233,0.2986640736710491,-0.5248170155773256,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96061,81061
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,308.15,"1,2-dichloroethane",ClCCCl,0.02728,0.3488063008840755,-0.4574156785145012,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96062,81062
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,313.15,"1,2-dichloroethane",ClCCCl,0.03168,0.4043272773126037,-0.3932669586743967,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96063,81063
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,318.15,"1,2-dichloroethane",ClCCCl,0.03656,0.4662814052266031,-0.3313519033713698,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96064,81064
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,323.15,"1,2-dichloroethane",ClCCCl,0.04234,0.5400503730537879,-0.2675657295863065,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96065,81065
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,328.15,"1,2-dichloroethane",ClCCCl,0.04905,0.6260048879987203,-0.2034222756991805,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96066,81066
CC1(C)COP(=O)(Oc2cccc(OP3(=O)OCC(C)(C)CO3)c2)OC1,333.15,"1,2-dichloroethane",ClCCCl,0.05643,0.7213102752550746,-0.1418778811264537,"Resorcinol bis(cyclic 2,2-dimethyl-1,3-propanediol phosphate)",,11080002.0,No,10.1021/acs.jced.7b00695,96067,81067
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,290.05,"1,2-dichloroethane",ClCCCl,0.01967,0.2550602761817276,-0.5933571743907243,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96099,81089
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,294.3,"1,2-dichloroethane",ClCCCl,0.02087,0.2695843862621261,-0.5693052647946032,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96100,81090
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,300.25,"1,2-dichloroethane",ClCCCl,0.02216,0.2845892085643184,-0.5457815721007321,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96101,81091
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,305.55,"1,2-dichloroethane",ClCCCl,0.02361,0.3017258279749558,-0.5203875122748012,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96102,81092
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,310.05,"1,2-dichloroethane",ClCCCl,0.02514,0.3200304479252479,-0.4948087006274053,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96103,81093
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,315.65,"1,2-dichloroethane",ClCCCl,0.02682,0.3396756509640337,-0.4689355836303052,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96104,81094
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,319.35,"1,2-dichloroethane",ClCCCl,0.02888,0.3648799049136597,-0.4378500539426231,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96105,81095
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,324.05,"1,2-dichloroethane",ClCCCl,0.03105,0.3909006991460856,-0.4079335528089514,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96106,81096
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,329.65,"1,2-dichloroethane",ClCCCl,0.03354,0.4204015254437131,-0.3763357167860762,Griseofulvin,126-07-8,441140.0,Yes,10.1021/je100030j,96107,81097
CC1(C)COP(=O)(C(C)(C)O)OC1,283.65,"1,2-dichloroethane",ClCCCl,0.00134,0.0171864886217118,-1.764812845127238,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96162,81152
CC1(C)COP(=O)(C(C)(C)O)OC1,288.55,"1,2-dichloroethane",ClCCCl,0.00156,0.0198969515455662,-1.7012134576784623,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96163,81153
CC1(C)COP(=O)(C(C)(C)O)OC1,293.65,"1,2-dichloroethane",ClCCCl,0.00196,0.0248575127655477,-1.6045423288817366,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96164,81154
CC1(C)COP(=O)(C(C)(C)O)OC1,298.25,"1,2-dichloroethane",ClCCCl,0.00249,0.0314225737789408,-1.5027582453873063,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96165,81155
CC1(C)COP(=O)(C(C)(C)O)OC1,303.15,"1,2-dichloroethane",ClCCCl,0.00308,0.0386793047187871,-1.412521341194724,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96166,81156
CC1(C)COP(=O)(C(C)(C)O)OC1,308.05,"1,2-dichloroethane",ClCCCl,0.00418,0.0522178918192589,-1.2821806658287485,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96167,81157
CC1(C)COP(=O)(C(C)(C)O)OC1,313.0,"1,2-dichloroethane",ClCCCl,0.00519,0.0645109971669858,-1.1903662450262342,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96168,81158
CC1(C)COP(=O)(C(C)(C)O)OC1,317.8,"1,2-dichloroethane",ClCCCl,0.00654,0.0809246266956582,-1.0919192953160552,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96169,81159
CC1(C)COP(=O)(C(C)(C)O)OC1,322.7,"1,2-dichloroethane",ClCCCl,0.00788,0.0970495197518796,-1.0130066093701535,"1,3,2-dioxaphosphorinane-2-methanol-α,α-5,5-tetramethyl 2-oxide",,54110956.0,No,10.1021/je4003114,96170,81160
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.1,n-hexanol,CCCCCCO,0.0018,0.0146420744504946,-1.8343973892216403,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96260,81242
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,284.33,n-hexanol,CCCCCCO,0.0029,0.0234881143620539,-1.6291518472081628,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96261,81243
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,287.97,n-hexanol,CCCCCCO,0.0038,0.0307073120457527,-1.5127581977147984,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96262,81244
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,293.85,n-hexanol,CCCCCCO,0.006,0.0483419705178302,-1.3156756508340743,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96263,81245
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,297.6,n-hexanol,CCCCCCO,0.008,0.0643724125781752,-1.1913002138824642,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96264,81246
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,303.55,n-hexanol,CCCCCCO,0.0125,0.1005085293167771,-0.9977970817456558,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96265,81247
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,308.55,n-hexanol,CCCCCCO,0.0173,0.1391618409450318,-0.8564798346888889,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96266,81248
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,313.15,n-hexanol,CCCCCCO,0.0241,0.1944395582460239,-0.7112153742850705,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96267,81249
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,317.75,n-hexanol,CCCCCCO,0.0333,0.2700626131230796,-0.5685355344285865,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96268,81250
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,322.25,n-hexanol,CCCCCCO,0.0461,0.3773519642494674,-0.4232533850114342,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,96269,81251
O=C(O)c1ccccc1O,278.15,n-hexanol,CCCCCCO,0.1163,1.0685716574383044,0.0288036508674871,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96284,81266
O=C(O)c1ccccc1O,283.15,n-hexanol,CCCCCCO,0.1269,1.1749902441958275,0.0700342607273229,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96285,81267
O=C(O)c1ccccc1O,288.15,n-hexanol,CCCCCCO,0.1367,1.2743436445003715,0.1052865573444844,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96286,81268
O=C(O)c1ccccc1O,293.15,n-hexanol,CCCCCCO,0.1458,1.3678419015182994,0.136035903476154,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96287,81269
O=C(O)c1ccccc1O,298.15,n-hexanol,CCCCCCO,0.1584,1.5016092071050493,0.1765569224946554,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96288,81270
O=C(O)c1ccccc1O,303.15,n-hexanol,CCCCCCO,0.1691,1.6166294808357362,0.2086104943236854,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96289,81271
O=C(O)c1ccccc1O,308.15,n-hexanol,CCCCCCO,0.182,1.7595200249333225,0.2453942138643357,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96290,81272
O=C(O)c1ccccc1O,313.15,n-hexanol,CCCCCCO,0.195,1.9072676041337844,0.2804116321362266,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96291,81273
O=C(O)c1ccccc1O,318.15,n-hexanol,CCCCCCO,0.2089,2.069559765562162,0.3158779726450027,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,96292,81274
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,278.15,n-hexanol,CCCCCCO,0.0002099,0.0017046389111456,-2.76836760230492,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96337,81310
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,283.15,n-hexanol,CCCCCCO,0.0003154,0.0025505586462617,-2.5933646860692696,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96338,81311
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,288.15,n-hexanol,CCCCCCO,0.0004774,0.0038438778655744,-2.4152304199498342,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96339,81312
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,293.15,n-hexanol,CCCCCCO,0.0006041,0.0048440567105058,-2.314790781112062,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96340,81313
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,298.15,n-hexanol,CCCCCCO,0.0008855,0.0070709989981071,-2.150519224291378,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96341,81314
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,303.15,n-hexanol,CCCCCCO,0.001193,0.0094879964162847,-2.022825488017341,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96342,81315
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,308.15,n-hexanol,CCCCCCO,0.001708,0.0135302681910122,-1.868693594923267,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96343,81316
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,313.15,n-hexanol,CCCCCCO,0.002138,0.0168698071389379,-1.7728898823767183,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96344,81317
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,318.15,n-hexanol,CCCCCCO,0.002888,0.0226999114552863,-1.6439758368401614,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96345,81318
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,323.15,n-hexanol,CCCCCCO,0.003871,0.0303156754772326,-1.5183327506100617,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,96346,81319
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,n-hexanol,CCCCCCO,0.0038,0.0309717575106753,-1.5090341496470407,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96348,81321
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,n-hexanol,CCCCCCO,0.00497,0.0403791191438998,-1.3938431592684626,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96349,81322
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,n-hexanol,CCCCCCO,0.00679,0.0550184656210533,-1.259491525571229,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96350,81323
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,n-hexanol,CCCCCCO,0.00872,0.0704949631005608,-1.1518419124522798,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96351,81324
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,n-hexanol,CCCCCCO,0.01136,0.0916743048686332,-1.0377523744446584,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96352,81325
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,n-hexanol,CCCCCCO,0.01465,0.1181034949228369,-0.9277372505385196,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96353,81326
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,n-hexanol,CCCCCCO,0.01898,0.1530010728904149,-0.8153055237657135,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96354,81327
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,n-hexanol,CCCCCCO,0.02435,0.196506906030191,-0.7066221821938957,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96355,81328
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,n-hexanol,CCCCCCO,0.03077,0.2488121392746415,-0.6041284347071797,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96356,81329
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,n-hexanol,CCCCCCO,0.03932,0.3192966937965513,-0.4958055784018257,Melatonin,73-31-4,896.0,Yes,10.1016/j.molliq.2020.114139,96357,81330
On1nnc2ccccc21,278.15,n-hexanol,CCCCCCO,0.01139,0.0935464941574041,-1.028972483916233,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96467,81421
On1nnc2ccccc21,280.65,n-hexanol,CCCCCCO,0.01182,0.0969092329691078,-1.0136348438314626,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96468,81422
On1nnc2ccccc21,283.15,n-hexanol,CCCCCCO,0.01234,0.1010053368291991,-0.9956556787496424,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96469,81423
On1nnc2ccccc21,285.65,n-hexanol,CCCCCCO,0.01289,0.1053355118667718,-0.9774251899942924,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96470,81424
On1nnc2ccccc21,288.15,n-hexanol,CCCCCCO,0.0134,0.1093058663870709,-0.961356529073495,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96471,81425
On1nnc2ccccc21,290.65,n-hexanol,CCCCCCO,0.01394,0.1135382679515634,-0.9448577353071532,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96472,81426
On1nnc2ccccc21,293.15,n-hexanol,CCCCCCO,0.01452,0.1180746720785047,-0.9278432518888332,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96473,81427
On1nnc2ccccc21,295.65,n-hexanol,CCCCCCO,0.01519,0.123331824331738,-0.9089248443424662,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96474,81428
On1nnc2ccccc21,298.15,n-hexanol,CCCCCCO,0.01589,0.1288213138926327,-0.8900122756395842,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96475,81429
On1nnc2ccccc21,300.65,n-hexanol,CCCCCCO,0.0166,0.1343774052725703,-0.8716737490677174,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96476,81430
On1nnc2ccccc21,303.15,n-hexanol,CCCCCCO,0.01738,0.1405011304105029,-0.852320181601828,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96477,81431
On1nnc2ccccc21,305.65,n-hexanol,CCCCCCO,0.01818,0.1467507627906796,-0.8334196326703169,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96478,81432
On1nnc2ccccc21,308.15,n-hexanol,CCCCCCO,0.01898,0.1530010728904149,-0.8153055237657135,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96479,81433
On1nnc2ccccc21,310.65,n-hexanol,CCCCCCO,0.01976,0.1590502161711117,-0.7984657362903044,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96480,81434
On1nnc2ccccc21,313.15,n-hexanol,CCCCCCO,0.02058,0.1654433454384776,-0.7813506966060944,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,96481,81435
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,278.15,2-methoxyethanol,COCCO,0.07286,1.0112191850861356,0.0048453005526342,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96663,81597
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,283.15,2-methoxyethanol,COCCO,0.08187,1.1419191209423707,0.0576353450899371,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96664,81598
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,288.15,2-methoxyethanol,COCCO,0.0921,1.2928244386577497,0.1115395531101901,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96665,81599
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,293.15,2-methoxyethanol,COCCO,0.1028999999999999,1.4543257486877446,0.1626616933267617,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96666,81600
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,298.15,2-methoxyethanol,COCCO,0.1147999999999999,1.6361159802733878,0.2138140865036482,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96667,81601
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,303.15,2-methoxyethanol,COCCO,0.1288,1.856689255550727,0.268739224207041,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96668,81602
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,308.15,2-methoxyethanol,COCCO,0.1425,2.077650749973612,0.3175725450946327,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96669,81603
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,313.15,2-methoxyethanol,COCCO,0.159,2.3510900191332587,0.3712692578209812,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96670,81604
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,318.15,2-methoxyethanol,COCCO,0.1729,2.592339010404568,0.4136917953160885,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96671,81605
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,323.15,2-methoxyethanol,COCCO,0.1911,2.9086494310036013,0.4636913804579992,Melatonin,73-31-4,896.0,Yes,10.1016/j.jct.2020.106372,96672,81606
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,2-methoxyethanol,COCCO,0.046533,0.6279959430918234,-0.2020431618337046,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96840,81734
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,2-methoxyethanol,COCCO,0.0531639999999999,0.7190475655297173,-0.1432423797647986,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96841,81735
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,2-methoxyethanol,COCCO,0.061465,0.8346326155086947,-0.0785046480706501,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96842,81736
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,2-methoxyethanol,COCCO,0.072291,0.9880061268827348,-0.0052403622310838,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96843,81737
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,2-methoxyethanol,COCCO,0.085501,1.1795098254238523,0.0717015629491163,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96844,81738
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,2-methoxyethanol,COCCO,0.100831,1.4082961002417909,0.1486939766678555,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96845,81739
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,2-methoxyethanol,COCCO,0.122097,1.7388025544663264,0.2402502695391668,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96846,81740
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,2-methoxyethanol,COCCO,0.14493,2.1077774405153997,0.3238247519585198,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96847,81741
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,2-methoxyethanol,COCCO,0.175319,2.636318145232883,0.4209978188133975,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,96848,81742
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,isobutyl acetate,CC(=O)OCC(C)C,0.0007840599999999,0.0059638718295571,-2.2244716986050617,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,96970,81864
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,isobutyl acetate,CC(=O)OCC(C)C,0.00096465,0.0072953204534515,-2.1369556265794327,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,96971,81865
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,isobutyl acetate,CC(=O)OCC(C)C,0.00116704,0.0087750578346934,-2.0567500125025435,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,96972,81866
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,isobutyl acetate,CC(=O)OCC(C)C,0.00136029,0.010165179084225,-1.9928849658104344,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,96973,81867
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,isobutyl acetate,CC(=O)OCC(C)C,0.0016147,0.0120094009202306,-1.9204786565044476,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,96974,81868
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,isobutyl acetate,CC(=O)OCC(C)C,0.00193123,0.014259053351825,-1.8459093060217064,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,96975,81869
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,isobutyl acetate,CC(=O)OCC(C)C,0.00227572,0.0167200023509125,-1.77676366583311,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,96976,81870
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,isobutyl acetate,CC(=O)OCC(C)C,0.04285,0.3422762813137026,-0.4656231950820433,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97017,81911
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,isobutyl acetate,CC(=O)OCC(C)C,0.04748,0.3788566926676804,-0.4215250363465321,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97018,81912
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,isobutyl acetate,CC(=O)OCC(C)C,0.05288,0.4218343090748721,-0.3748581006611635,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97019,81913
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,isobutyl acetate,CC(=O)OCC(C)C,0.05838,0.4656349035443478,-0.331954472841491,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97020,81914
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,isobutyl acetate,CC(=O)OCC(C)C,0.06495,0.518366206385746,-0.2853633189788577,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97021,81915
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,isobutyl acetate,CC(=O)OCC(C)C,0.07002,0.5590828543988949,-0.2525238262069432,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97022,81916
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,isobutyl acetate,CC(=O)OCC(C)C,0.07736,0.6178760242198754,-0.2090986566239501,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97023,81917
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,isobutyl acetate,CC(=O)OCC(C)C,0.08612,0.6907849976626164,-0.1606571029272356,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97024,81918
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,isobutyl acetate,CC(=O)OCC(C)C,0.09586,0.7723758280871843,-0.1121713261570359,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97025,81919
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,isobutyl acetate,CC(=O)OCC(C)C,0.1076,0.8729403029571201,-0.0590154550146841,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97026,81920
c1ccc2[nH]cnc2c1,283.15,isobutyl acetate,CC(=O)OCC(C)C,0.006978,0.053408508701922,-1.2723895484410523,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97107,81993
c1ccc2[nH]cnc2c1,288.15,isobutyl acetate,CC(=O)OCC(C)C,0.008076,0.0615139155901269,-1.2110266276330206,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97108,81994
c1ccc2[nH]cnc2c1,293.15,isobutyl acetate,CC(=O)OCC(C)C,0.009441,0.0715805053689671,-1.1452052397518402,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97109,81995
c1ccc2[nH]cnc2c1,298.15,isobutyl acetate,CC(=O)OCC(C)C,0.01026,0.0773603807294244,-1.1114814015377583,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97110,81996
c1ccc2[nH]cnc2c1,303.15,isobutyl acetate,CC(=O)OCC(C)C,0.01223,0.0919386878730733,-1.0365016986882778,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97111,81997
c1ccc2[nH]cnc2c1,308.15,isobutyl acetate,CC(=O)OCC(C)C,0.01366,0.102056627973378,-0.9911587851782708,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97112,81998
c1ccc2[nH]cnc2c1,313.15,isobutyl acetate,CC(=O)OCC(C)C,0.01596,0.1188907820047629,-0.9248518163624448,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97113,81999
c1ccc2[nH]cnc2c1,318.15,isobutyl acetate,CC(=O)OCC(C)C,0.01759,0.1304367584461488,-0.8846000026171006,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97114,82000
c1ccc2[nH]cnc2c1,323.15,isobutyl acetate,CC(=O)OCC(C)C,0.01967,0.1452659745775636,-0.8378360979089742,Benzimidazole,51-17-2,5798.0,No,10.1021/acs.jced.4c00450,97115,82001
O=C(O)c1ccccc1,299.73,isobutyl acetate,CC(=O)OCC(C)C,0.14,1.2129514101464305,0.0838434037289416,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97196,82072
O=C(O)c1ccccc1,302.46,isobutyl acetate,CC(=O)OCC(C)C,0.149,1.3002709983543412,0.114033876017939,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97197,82073
O=C(O)c1ccccc1,307.34,isobutyl acetate,CC(=O)OCC(C)C,0.178,1.598620476292537,0.203745371428745,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97198,82074
O=C(O)c1ccccc1,313.61,isobutyl acetate,CC(=O)OCC(C)C,0.208,1.923967937114885,0.2841978302537139,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97199,82075
O=C(O)c1ccccc1,322.93,isobutyl acetate,CC(=O)OCC(C)C,0.254,2.465730805916176,0.3919456611134508,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97200,82076
O=C(O)c1ccccc1,328.98,isobutyl acetate,CC(=O)OCC(C)C,0.293,2.9786281664118293,0.4740162919513568,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97201,82077
O=C(O)c1ccccc1,332.24,isobutyl acetate,CC(=O)OCC(C)C,0.311,3.2309486702130545,0.5093300584756124,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97202,82078
O=C(O)c1ccccc1,334.34,isobutyl acetate,CC(=O)OCC(C)C,0.325,3.437308411784765,0.5362185008678507,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97203,82079
O=C(O)c1ccccc1,335.58,isobutyl acetate,CC(=O)OCC(C)C,0.337,3.623054087695999,0.55907481755995,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97204,82080
O=C(O)c1ccccc1,336.03,isobutyl acetate,CC(=O)OCC(C)C,0.338,3.6372231628251264,0.5607699481292873,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97205,82081
O=C(O)c1ccccc1,337.33,isobutyl acetate,CC(=O)OCC(C)C,0.349,3.812771057876634,0.5812407283562997,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97206,82082
O=C(O)c1ccccc1,337.67,isobutyl acetate,CC(=O)OCC(C)C,0.351,3.84478030766326,0.5848715290801215,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97207,82083
O=C(O)c1ccccc1,338.76,isobutyl acetate,CC(=O)OCC(C)C,0.358,3.958735491245008,0.59755648469477,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97208,82084
O=C(O)c1ccccc1,339.37,isobutyl acetate,CC(=O)OCC(C)C,0.362,4.024944409023618,0.6047598864377975,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97209,82085
O=C(O)c1ccccc1,339.86,isobutyl acetate,CC(=O)OCC(C)C,0.369,4.145706153161063,0.6175985161410382,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97210,82086
O=C(O)c1ccccc1,341.48,isobutyl acetate,CC(=O)OCC(C)C,0.379,4.317711895078992,0.6352536601029395,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97211,82087
O=C(O)c1ccccc1,342.69,isobutyl acetate,CC(=O)OCC(C)C,0.39,4.5161752389953165,0.6547707853016729,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97212,82088
O=C(O)c1ccccc1,343.67,isobutyl acetate,CC(=O)OCC(C)C,0.399,4.683720854948136,0.6705910036573215,Benzoic acid,65-85-0,243.0,Yes,10.1021/je101319f,97213,82089
O=C1OC(=O)c2cc(Cl)ccc21,283.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.008878,0.0939538312175994,-1.027085505688656,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97352,82228
O=C1OC(=O)c2cc(Cl)ccc21,288.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.01031,0.1086078797036807,-0.9641386647316628,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97353,82229
O=C1OC(=O)c2cc(Cl)ccc21,293.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.01281,0.1344669091364363,-0.8713845777255034,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97354,82230
O=C1OC(=O)c2cc(Cl)ccc21,298.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.01416,0.1479512531116985,-0.8298813521174668,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97355,82231
O=C1OC(=O)c2cc(Cl)ccc21,303.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.0169,0.1759883602522188,-0.7545160551710666,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97356,82232
O=C1OC(=O)c2cc(Cl)ccc21,308.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.01906,0.1976764877945075,-0.7040449838393604,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97357,82233
O=C1OC(=O)c2cc(Cl)ccc21,313.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.02118,0.2187982976487306,-0.6599560613360413,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97358,82234
O=C1OC(=O)c2cc(Cl)ccc21,318.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.0233,0.2397132004801475,-0.620308049663323,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97359,82235
O=C1OC(=O)c2cc(Cl)ccc21,323.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.0254,0.260241618899618,-0.584623248077786,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97360,82236
O=C1OC(=O)c2cc(Cl)ccc21,328.15,tetrachloromethane,ClC(Cl)(Cl)Cl,0.02742,0.2797477113809447,-0.553233457752937,4-chlorophthalic anhydride,118-45-6,67044.0,No,10.1021/acs.jced.5b00526,97361,82237
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,278.15,n-pentyl acetate,CCCCCOC(C)=O,0.0453,0.3258896926239438,-0.4869293753658918,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97859,82484
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,283.15,n-pentyl acetate,CCCCCOC(C)=O,0.0503,0.3612414262501573,-0.4422024517134107,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97860,82485
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,288.15,n-pentyl acetate,CCCCCOC(C)=O,0.05578,0.4010436946712996,-0.3968083073777309,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97861,82486
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,293.15,n-pentyl acetate,CCCCCOC(C)=O,0.0621199999999999,0.4464149262912077,-0.3502612927946421,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97862,82487
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,298.15,n-pentyl acetate,CCCCCOC(C)=O,0.06656,0.4774336734015451,-0.3210869534550617,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97863,82488
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,303.15,n-pentyl acetate,CCCCCOC(C)=O,0.07379,0.5303118016802386,-0.2754687078850703,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97864,82489
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,308.15,n-pentyl acetate,CCCCCOC(C)=O,0.08027,0.5767606977065527,-0.2390043414764169,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97865,82490
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,313.15,n-pentyl acetate,CCCCCOC(C)=O,0.08917,0.643098172345319,-0.1917227246599171,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97866,82491
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,318.15,n-pentyl acetate,CCCCCOC(C)=O,0.09834,0.7117839312857568,-0.1476518205365812,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97867,82492
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,323.15,n-pentyl acetate,CCCCCOC(C)=O,0.1083,0.7874387529096236,-0.1037832157070016,Etodolac,41340-25-4,3308.0,Yes,10.1016/j.molliq.2020.113779,97868,82493
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,278.15,n-pentyl acetate,CCCCCOC(C)=O,0.009658,0.0669794147651828,-1.1740586514417486,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97879,82494
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,283.15,n-pentyl acetate,CCCCCOC(C)=O,0.011929,0.0823439861897686,-1.0843681130694371,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97880,82495
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,288.15,n-pentyl acetate,CCCCCOC(C)=O,0.014487,0.0997935519049987,-1.0008975194596026,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97881,82496
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,293.15,n-pentyl acetate,CCCCCOC(C)=O,0.017637,0.1210060969789986,-0.9171927468932484,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97882,82497
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,298.15,n-pentyl acetate,CCCCCOC(C)=O,0.02172,0.1486561177515213,-0.8278172132598787,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97883,82498
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,303.15,n-pentyl acetate,CCCCCOC(C)=O,0.026639,0.1821743480638555,-0.7395127759833627,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97884,82499
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,308.15,n-pentyl acetate,CCCCCOC(C)=O,0.033399,0.22834366737654,-0.641411028118991,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97885,82500
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,313.15,n-pentyl acetate,CCCCCOC(C)=O,0.042383,0.2907339054009518,-0.5365043178343338,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97886,82501
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,318.15,n-pentyl acetate,CCCCCOC(C)=O,0.055715,0.385061255984797,-0.4144701769329538,Perphenazine,58-39-9,4748.0,Yes,10.1016/j.molliq.2021.118184,97887,82502
Nc1ccccn1,273.15,n-pentyl acetate,CCCCCOC(C)=O,0.1035,0.7978545902815967,-0.0980762519983915,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97897,82512
Nc1ccccn1,278.15,n-pentyl acetate,CCCCCOC(C)=O,0.1316,1.0408194986625632,0.0173754196817332,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97898,82513
Nc1ccccn1,283.15,n-pentyl acetate,CCCCCOC(C)=O,0.1520999999999999,1.2234904393602222,0.0876005800226491,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97899,82514
Nc1ccccn1,288.15,n-pentyl acetate,CCCCCOC(C)=O,0.1779,1.4690537217530142,0.1670376777741168,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97900,82515
Nc1ccccn1,293.15,n-pentyl acetate,CCCCCOC(C)=O,0.214,1.8350409584211869,0.2636457622217821,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97901,82516
Nc1ccccn1,298.15,n-pentyl acetate,CCCCCOC(C)=O,0.2517,2.2521308052811224,0.3525936110292373,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97902,82517
Nc1ccccn1,303.15,n-pentyl acetate,CCCCCOC(C)=O,0.2954,2.790686808750646,0.44571109952571,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97903,82518
Nc1ccccn1,308.15,n-pentyl acetate,CCCCCOC(C)=O,0.3431,3.451629756492892,0.5380242043850854,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97904,82519
Nc1ccccn1,313.15,n-pentyl acetate,CCCCCOC(C)=O,0.408,4.52724806309564,0.6558342915975354,2-aminopyridine,504-29-0,10439.0,No,10.1021/acs.jced.2c00210,97905,82520
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,283.1,n-pentyl acetate,CCCCCOC(C)=O,0.042917,0.3060801233934879,-0.5141648722347743,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97915,82530
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,288.1,n-pentyl acetate,CCCCCOC(C)=O,0.05008,0.3576058671393204,-0.4465953644697201,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97916,82531
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,293.1,n-pentyl acetate,CCCCCOC(C)=O,0.0591509999999999,0.4237641752599828,-0.3728757610384819,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97917,82532
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,298.1,n-pentyl acetate,CCCCCOC(C)=O,0.068114,0.4895453591336152,-0.3102070621677219,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97918,82533
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,303.1,n-pentyl acetate,CCCCCOC(C)=O,0.079104,0.5716454818998209,-0.242873224681083,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97919,82534
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,308.1,n-pentyl acetate,CCCCCOC(C)=O,0.0930199999999999,0.6781397525979133,-0.1686807965050329,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97920,82535
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,313.1,n-pentyl acetate,CCCCCOC(C)=O,0.108466,0.7992447768805601,-0.0973201931912297,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97921,82536
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,318.1,n-pentyl acetate,CCCCCOC(C)=O,0.127624,0.9548119912344448,-0.0200821354400534,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97922,82537
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,323.1,n-pentyl acetate,CCCCCOC(C)=O,0.149883,1.143166266358905,0.0581094003959842,Menadiol diacetate,573-20-6,11310.0,Yes,10.1021/acs.jced.2c00734,97923,82538
O=C(O)c1ccccc1,283.15,n-pentyl acetate,CCCCCOC(C)=O,0.091,0.6827999966841299,-0.1657064896663609,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97966,82581
O=C(O)c1ccccc1,288.15,n-pentyl acetate,CCCCCOC(C)=O,0.112,0.8562319607201201,-0.0674085652130792,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97967,82582
O=C(O)c1ccccc1,293.15,n-pentyl acetate,CCCCCOC(C)=O,0.133,1.0339203382133797,0.0144870784028745,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97968,82583
O=C(O)c1ccccc1,298.15,n-pentyl acetate,CCCCCOC(C)=O,0.159,1.2658646415934376,0.1023872692264488,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97969,82584
O=C(O)c1ccccc1,303.15,n-pentyl acetate,CCCCCOC(C)=O,0.179,1.4512863857870262,0.1617531212554554,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97970,82585
O=C(O)c1ccccc1,308.15,n-pentyl acetate,CCCCCOC(C)=O,0.198,1.6315243886565858,0.2125935701740379,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97971,82586
O=C(O)c1ccccc1,313.15,n-pentyl acetate,CCCCCOC(C)=O,0.226,1.9180649695296017,0.2828633136950836,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97972,82587
O=C(O)c1ccccc1,318.15,n-pentyl acetate,CCCCCOC(C)=O,0.252,2.198668336494704,0.34215972208764,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97973,82588
O=C(O)c1ccccc1,323.15,n-pentyl acetate,CCCCCOC(C)=O,0.282,2.546430095183376,0.405931758386602,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97974,82589
O=C(O)c1ccccc1,328.15,n-pentyl acetate,CCCCCOC(C)=O,0.316,2.975538097197517,0.4735655151105555,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.8b00025,97975,82590
Cc1ncc([N+](=O)[O-])n1CCO,298.15,transcutol,CCOCCOCCO,0.0207,0.1548901329630677,-0.8099762474194935,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,98005,82620
Cc1ncc([N+](=O)[O-])n1CCO,303.15,transcutol,CCOCCOCCO,0.0227,0.169423182943711,-0.7710271634524424,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,98006,82621
Cc1ncc([N+](=O)[O-])n1CCO,308.15,transcutol,CCOCCOCCO,0.0243999999999999,0.1815858746979551,-0.7409179376394142,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,98007,82622
Cc1ncc([N+](=O)[O-])n1CCO,313.15,transcutol,CCOCCOCCO,0.0263,0.1951971751799358,-0.7095264715701626,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,98008,82623
Cc1ncc([N+](=O)[O-])n1CCO,318.15,transcutol,CCOCCOCCO,0.0283,0.2094977304522602,-0.6788206775062716,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,98009,82624
Cc1ncc([N+](=O)[O-])n1CCO,323.15,transcutol,CCOCCOCCO,0.0302999999999999,0.2237155146956124,-0.6503038964887579,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,98010,82625
Cc1ncc([N+](=O)[O-])n1CCO,328.15,transcutol,CCOCCOCCO,0.033,0.2431843946951548,-0.6140642974717939,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,98011,82626
Cc1ncc([N+](=O)[O-])n1CCO,333.15,transcutol,CCOCCOCCO,0.0361,0.2656260046559205,-0.5757294100053408,Metronidazole,443-48-1,4173.0,Yes,10.1016/j.molliq.2014.11.008,98012,82627
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,298.2,transcutol,CCOCCOCCO,0.0797,0.6345629793008645,-0.1975252684384702,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,98073,82683
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,303.2,transcutol,CCOCCOCCO,0.0825999999999999,0.6567057217469273,-0.18262919977409,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,98074,82684
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,308.2,transcutol,CCOCCOCCO,0.0852,0.6761722835293282,-0.1699426350446202,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,98075,82685
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,313.2,transcutol,CCOCCOCCO,0.0883,0.6999029237007098,-0.1549621923067979,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,98076,82686
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,318.2,transcutol,CCOCCOCCO,0.0917,0.7261808998335587,-0.138955178179912,Piperine,94-62-2,638024.0,No,10.1016/j.molliq.2017.11.167,98077,82687
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,298.2,transcutol,CCOCCOCCO,0.0308999999999999,0.2336338243749823,-0.6314642819534624,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,98078,82688
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,303.2,transcutol,CCOCCOCCO,0.0331,0.2496869947843084,-0.6026040777547866,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,98079,82689
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,308.2,transcutol,CCOCCOCCO,0.0354,0.2664403101729765,-0.5744000694366854,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,98080,82690
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,313.2,transcutol,CCOCCOCCO,0.0378,0.2838935373345062,-0.5468444938140812,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,98081,82691
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,318.2,transcutol,CCOCCOCCO,0.0401,0.3004852657416801,-0.5221768187160435,Luteolin,491-70-3,5280445.0,No,10.1016/j.molliq.2018.01.155,98082,82692
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,288.15,transcutol,CCOCCOCCO,0.00761,0.0567065481656206,-1.2463667882324176,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,98119,82724
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,293.15,transcutol,CCOCCOCCO,0.0092,0.0683517035692409,-1.16525065678744,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,98120,82725
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,298.15,transcutol,CCOCCOCCO,0.011,0.0815014912500332,-1.088834444809281,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,98121,82726
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,303.15,transcutol,CCOCCOCCO,0.0131,0.0968217715799726,-1.0140269751926765,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,98122,82727
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,308.15,transcutol,CCOCCOCCO,0.0156,0.1150580530848061,-0.9390829790127538,Bisacodyl,603-50-9,2391.0,Yes,10.1016/j.molliq.2020.113264,98123,82728
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,298.2,transcutol,CCOCCOCCO,0.0009699999999999,0.0071144124048139,-2.147860963448275,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,98139,82739
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,303.2,transcutol,CCOCCOCCO,0.0013,0.009494187211775,-2.0225422088680016,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,98140,82740
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,308.2,transcutol,CCOCCOCCO,0.0025,0.0181957947972228,-1.7400289695633575,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,98141,82741
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,313.2,transcutol,CCOCCOCCO,0.0049,0.0355842988302466,-1.4487415872953922,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,98142,82742
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,318.2,transcutol,CCOCCOCCO,0.018,0.1318456536494278,-0.8799341823451944,Rifampicin,13292-46-1,135550179.0,Yes,10.1016/j.molliq.2021.115432,98143,82743
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,278.0,n-heptanol,CCCCCCCO,0.0018,0.0129377068610061,-1.8881426932086491,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98208,82798
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,283.15,n-heptanol,CCCCCCCO,0.0025,0.0178926542544789,-1.747325229998875,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98209,82799
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,288.33,n-heptanol,CCCCCCCO,0.0036,0.0256860736415041,-1.5903022766659125,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98210,82800
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,292.53,n-heptanol,CCCCCCCO,0.0047,0.0334462025791852,-1.4756531841002027,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98211,82801
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,297.63,n-heptanol,CCCCCCCO,0.0065,0.0461281273886516,-1.3360341755951304,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98212,82802
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,303.3,n-heptanol,CCCCCCCO,0.0092,0.065133929728153,-1.1861927187280017,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98213,82803
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,308.35,n-heptanol,CCCCCCCO,0.0126,0.0891047022176653,-1.0500993768464038,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98214,82804
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,313.25,n-heptanol,CCCCCCCO,0.017,0.1202227187314996,-0.9200134550669744,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98215,82805
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,318.05,n-heptanol,CCCCCCCO,0.0226,0.1600391534555607,-0.7957737545346739,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98216,82806
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,322.85,n-heptanol,CCCCCCCO,0.0299,0.212390685530788,-0.6728645333122335,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,98217,82807
O=C(O)c1ccccc1O,278.15,n-heptanol,CCCCCCCO,0.1172,0.952379889786444,-0.0211897836230864,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98227,82817
O=C(O)c1ccccc1O,283.15,n-heptanol,CCCCCCCO,0.128,1.0479514198219582,0.0203411504031742,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98228,82818
O=C(O)c1ccccc1O,288.15,n-heptanol,CCCCCCCO,0.1377,1.1354657651565192,0.055174044563901,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98229,82819
O=C(O)c1ccccc1O,293.15,n-heptanol,CCCCCCCO,0.1485,1.2343269989503345,0.091430228600662,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98230,82820
O=C(O)c1ccccc1O,298.15,n-heptanol,CCCCCCCO,0.1604,1.3462996331679944,0.1291417274582308,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98231,82821
O=C(O)c1ccccc1O,303.15,n-heptanol,CCCCCCCO,0.1714,1.4515839178609822,0.161842147994403,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98232,82822
O=C(O)c1ccccc1O,308.15,n-heptanol,CCCCCCCO,0.1846,1.5813771450809395,0.1990354578477493,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98233,82823
O=C(O)c1ccccc1O,313.15,n-heptanol,CCCCCCCO,0.1969,1.705405233252008,0.2318275913369626,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98234,82824
O=C(O)c1ccccc1O,318.15,n-heptanol,CCCCCCCO,0.2102,1.841899926295292,0.2652660305088289,Salicylic acid,69-72-7,338.0,Yes,10.1016/j.jct.2012.09.006,98235,82825
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,278.15,n-heptanol,CCCCCCCO,0.000337,0.0024183614535015,-2.616478788037064,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98262,82852
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,283.15,n-heptanol,CCCCCCCO,0.0004372,0.003122609912637,-2.5054822659685145,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98263,82853
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,288.15,n-heptanol,CCCCCCCO,0.0005856,0.0041663327813455,-2.3802460441986364,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98264,82854
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,293.15,n-heptanol,CCCCCCCO,0.0007808,0.005530539029012,-2.2572325385113734,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98265,82855
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,298.15,n-heptanol,CCCCCCCO,0.001099,0.0077532723178273,-2.1105149620574783,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98266,82856
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,303.15,n-heptanol,CCCCCCCO,0.001492,0.0104856059712193,-1.979406466261852,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98267,82857
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,308.15,n-heptanol,CCCCCCCO,0.001929,0.0135003571867758,-1.869654740972132,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98268,82858
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,313.15,n-heptanol,CCCCCCCO,0.002445,0.0170487881733528,-1.7683064851952233,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98269,82859
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,318.15,n-heptanol,CCCCCCCO,0.003394,0.023568871506833,-1.627661211285104,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98270,82860
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,323.15,n-heptanol,CCCCCCCO,0.004499,0.0310897592334554,-1.507382641224309,Benflumetol,82186-77-4,6437380.0,Yes,10.1016/j.jct.2020.106323,98271,82861
On1nnc2ccccc21,278.15,n-heptanol,CCCCCCCO,0.01188,0.0862485256972047,-1.0642483198725543,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98371,82951
On1nnc2ccccc21,280.65,n-heptanol,CCCCCCCO,0.01235,0.0895056391324788,-1.048149601924669,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98372,82952
On1nnc2ccccc21,283.15,n-heptanol,CCCCCCCO,0.0129,0.0932988356936768,-1.030123775920879,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98373,82953
On1nnc2ccccc21,285.65,n-heptanol,CCCCCCCO,0.01342,0.0969356456355063,-1.013516492751746,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98374,82954
On1nnc2ccccc21,288.15,n-heptanol,CCCCCCCO,0.01396,0.1006675213942391,-0.9971106243264948,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98375,82955
On1nnc2ccccc21,290.65,n-heptanol,CCCCCCCO,0.01457,0.104897540667168,-0.979234693762577,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98376,82956
On1nnc2ccccc21,293.15,n-heptanol,CCCCCCCO,0.01519,0.1091675971311858,-0.961906248768494,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98377,82957
On1nnc2ccccc21,295.65,n-heptanol,CCCCCCCO,0.01584,0.1136790946424401,-0.9443193938539688,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98378,82958
On1nnc2ccccc21,298.15,n-heptanol,CCCCCCCO,0.01653,0.1184463085862279,-0.9264784696445748,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98379,82959
On1nnc2ccccc21,300.65,n-heptanol,CCCCCCCO,0.01731,0.1238575730362139,-0.9070774341545326,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98380,82960
On1nnc2ccccc21,303.15,n-heptanol,CCCCCCCO,0.01818,0.1299386240706339,-0.8862617363215733,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98381,82961
On1nnc2ccccc21,305.65,n-heptanol,CCCCCCCO,0.01901,0.1356443410734634,-0.8675983197927838,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98382,82962
On1nnc2ccccc21,308.15,n-heptanol,CCCCCCCO,0.02005,0.1429173411637067,-0.8449150720152987,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98383,82963
On1nnc2ccccc21,310.65,n-heptanol,CCCCCCCO,0.02098,0.1493245814276719,-0.8258686939517736,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98384,82964
On1nnc2ccccc21,313.15,n-heptanol,CCCCCCCO,0.02203,0.1566897059666187,-0.8049595344104433,1-hydroxybenzotriazole,2592-95-2,75771.0,No,10.1021/acs.jced.7b00316,98385,82965
COc1cc(Cl)nc(N)n1,273.15,ethylbenzene,CCc1ccccc1,0.000515,0.0042934877145982,-2.367189775455328,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98512,83092
COc1cc(Cl)nc(N)n1,278.15,ethylbenzene,CCc1ccccc1,0.000689,0.0057162629477263,-2.2428878019034584,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98513,83093
COc1cc(Cl)nc(N)n1,283.15,ethylbenzene,CCc1ccccc1,0.000887,0.0073232855244515,-2.1352940330109824,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98514,83094
COc1cc(Cl)nc(N)n1,288.15,ethylbenzene,CCc1ccccc1,0.001146,0.0094161139793822,-2.026128293121593,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98515,83095
COc1cc(Cl)nc(N)n1,293.15,ethylbenzene,CCc1ccccc1,0.001503,0.0122934914817238,-1.9103247553642464,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98516,83096
COc1cc(Cl)nc(N)n1,298.15,ethylbenzene,CCc1ccccc1,0.001841,0.0149750296580383,-1.8246323088178047,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98517,83097
COc1cc(Cl)nc(N)n1,303.15,ethylbenzene,CCc1ccccc1,0.002385,0.0193177165166078,-1.7140442114012435,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98518,83098
COc1cc(Cl)nc(N)n1,308.15,ethylbenzene,CCc1ccccc1,0.002991,0.0241115674382424,-1.6177745562068435,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98519,83099
COc1cc(Cl)nc(N)n1,313.15,ethylbenzene,CCc1ccccc1,0.003675,0.0295079571331659,-1.5300608561219886,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98520,83100
COc1cc(Cl)nc(N)n1,318.15,ethylbenzene,CCc1ccccc1,0.004617,0.0369037582391463,-1.4329294035046185,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98521,83101
COc1cc(Cl)nc(N)n1,323.15,ethylbenzene,CCc1ccccc1,0.00567,0.0451371972172414,-1.3454654118262035,2-amino-4-chloro-6-methoxypyrimidine,5734-64-5,79811.0,No,10.1016/j.jct.2016.10.020,98522,83102
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,283.15,MIBK,CC(=O)CC(C)C,0.0012993,0.0105184853099496,-1.9780467952481,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,98637,83217
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,288.15,MIBK,CC(=O)CC(C)C,0.00154004,0.0124027810995712,-1.906480921227136,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,98638,83218
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,293.15,MIBK,CC(=O)CC(C)C,0.00183231,0.0146773608575871,-1.833352028073007,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,98639,83219
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,298.15,MIBK,CC(=O)CC(C)C,0.0021636,0.0172383499985586,-1.7635043058439477,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,98640,83220
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,303.15,MIBK,CC(=O)CC(C)C,0.0025497299999999,0.0202078350032698,-1.694480212783497,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,98641,83221
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,308.15,MIBK,CC(=O)CC(C)C,0.00306523,0.0241524962702066,-1.61703797628514,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,98642,83222
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,313.15,MIBK,CC(=O)CC(C)C,0.00362036,0.0283756666206542,-1.5470539269346464,Lansoprazole,103577-45-3,3883.0,No,10.1016/j.fluid.2012.06.011,98643,83223
O=C(O)c1ccccc1,276.45,MIBK,CC(=O)CC(C)C,0.1096,1.0030296326239403,0.001313763623569,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98797,83345
O=C(O)c1ccccc1,281.66,MIBK,CC(=O)CC(C)C,0.1238,1.144578451692305,0.0586455654416543,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98798,83346
O=C(O)c1ccccc1,287.16,MIBK,CC(=O)CC(C)C,0.1394,1.3039784909809444,0.1152704278028583,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98799,83347
O=C(O)c1ccccc1,292.73,MIBK,CC(=O)CC(C)C,0.1564,1.482989001584532,0.1711379301458063,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98800,83348
O=C(O)c1ccccc1,298.25,MIBK,CC(=O)CC(C)C,0.175,1.6860013904055908,0.2268579284412898,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98801,83349
O=C(O)c1ccccc1,303.76,MIBK,CC(=O)CC(C)C,0.1953,1.916750117691324,0.2825654985946035,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98802,83350
O=C(O)c1ccccc1,309.36,MIBK,CC(=O)CC(C)C,0.2175,2.180880857744685,0.3386319405730226,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98803,83351
O=C(O)c1ccccc1,315.05,MIBK,CC(=O)CC(C)C,0.2417,2.4842059098380176,0.3951875906189491,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98804,83352
O=C(O)c1ccccc1,320.74,MIBK,CC(=O)CC(C)C,0.2639,2.7754280710411745,0.4433299764869407,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98805,83353
O=C(O)c1ccccc1,325.16,MIBK,CC(=O)CC(C)C,0.281,3.009673167480569,0.4785193363691195,Benzoic acid,65-85-0,243.0,Yes,10.1021/acs.jced.5b00746,98806,83354
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,299.65,tert-butanol,CC(C)(C)O,0.0078,0.0826737743285633,-1.0826322349541728,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,99040,83548
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,302.75,tert-butanol,CC(C)(C)O,0.0096,0.1014903479608001,-0.9935752585062856,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,99041,83549
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,307.43,tert-butanol,CC(C)(C)O,0.0139,0.1466091815637844,-0.8338388306660823,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,99042,83550
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,312.2,tert-butanol,CC(C)(C)O,0.0199,0.2097381710013784,-0.6783225235323643,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,99043,83551
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,317.04,tert-butanol,CC(C)(C)O,0.0294,0.3107167970455206,-0.5076352685763685,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,99044,83552
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,321.65,tert-butanol,CC(C)(C)O,0.0423,0.4500449657201443,-0.3467440920279361,Capecitabine,154361-50-9,60953.0,Yes,10.1016/j.fluid.2017.12.024,99045,83553
C/C=C/C=C/C(=O)O,285.15,MTBE,COC(C)(C)C,0.04026,0.3565055930591339,-0.4479336523039398,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99214,83716
C/C=C/C=C/C(=O)O,289.15,MTBE,COC(C)(C)C,0.04391,0.3881287597559453,-0.4110241755013046,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99215,83717
C/C=C/C=C/C(=O)O,293.15,MTBE,COC(C)(C)C,0.05119,0.4538774853556747,-0.3430613599500514,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99216,83718
C/C=C/C=C/C(=O)O,298.15,MTBE,COC(C)(C)C,0.05772,0.5117263876510918,-0.2909621876482045,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99217,83719
C/C=C/C=C/C(=O)O,303.15,MTBE,COC(C)(C)C,0.06931,0.6168092572184944,-0.2098491169143943,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99218,83720
C/C=C/C=C/C(=O)O,308.15,MTBE,COC(C)(C)C,0.07846,0.7000708018518067,-0.154858035273459,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99219,83721
C/C=C/C=C/C(=O)O,312.65,MTBE,COC(C)(C)C,0.09299,0.8378131709698111,-0.0768528165284537,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99220,83722
C/C=C/C=C/C(=O)O,318.15,MTBE,COC(C)(C)C,0.10872,0.9888538293029578,-0.0048679003327968,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99221,83723
C/C=C/C=C/C(=O)O,323.15,MTBE,COC(C)(C)C,0.12125,1.1103489609254251,0.045459490486599,Sorbic acid,110-44-1,643460.0,No,10.1016/j.jct.2015.02.004,99222,83724
O=C(O)c1ccccc1,291.15,propionic acid,CCC(=O)O,0.1458,2.294577975725022,0.360702820737016,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99556,83990
O=C(O)c1ccccc1,294.65,propionic acid,CCC(=O)O,0.1489,2.3429740872003144,0.3697674854180698,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99557,83991
O=C(O)c1ccccc1,300.15,propionic acid,CCC(=O)O,0.1706,2.7381701195240717,0.4374604268788395,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99558,83992
O=C(O)c1ccccc1,304.45,propionic acid,CCC(=O)O,0.1902,3.111918871588701,0.4930282663123098,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99559,83993
O=C(O)c1ccccc1,308.15,propionic acid,CCC(=O)O,0.2129,3.5691835684897484,0.5525688849497715,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99560,83994
O=C(O)c1ccccc1,314.15,propionic acid,CCC(=O)O,0.2349,4.0243921573099,0.6047002939806331,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99561,83995
O=C(O)c1ccccc1,317.15,propionic acid,CCC(=O)O,0.2507,4.3710185144035,0.6405826460426717,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99562,83996
O=C(O)c1ccccc1,322.15,propionic acid,CCC(=O)O,0.2712,4.8343209149149775,0.6843354766365276,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99563,83997
O=C(O)c1ccccc1,325.15,propionic acid,CCC(=O)O,0.293,5.365841941525095,0.7296378757652043,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99564,83998
O=C(O)c1ccccc1,330.15,propionic acid,CCC(=O)O,0.3321,6.401699187932363,0.8062952630461034,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99565,83999
O=C(O)c1ccccc1,297.15,o-xylene,Cc1ccccc1C,0.0655,0.5785343250244277,-0.2376708688186055,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99696,84100
O=C(O)c1ccccc1,300.15,o-xylene,Cc1ccccc1C,0.0735,0.6529022773466009,-0.1851518165581386,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99697,84101
O=C(O)c1ccccc1,303.15,o-xylene,Cc1ccccc1C,0.0853,0.7653136254726169,-0.1161605545198956,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99698,84102
O=C(O)c1ccccc1,308.65,o-xylene,Cc1ccccc1C,0.1012,0.9190332972568276,-0.0366687535182015,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99699,84103
O=C(O)c1ccccc1,311.15,o-xylene,Cc1ccccc1C,0.115,1.0580497237901645,0.0245060781530885,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99700,84104
O=C(O)c1ccccc1,316.15,o-xylene,Cc1ccccc1C,0.139,1.3080692963475569,0.1166307518049061,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99701,84105
O=C(O)c1ccccc1,321.15,o-xylene,Cc1ccccc1C,0.1618,1.5563491628027355,0.1921070363987116,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99702,84106
O=C(O)c1ccccc1,325.15,o-xylene,Cc1ccccc1C,0.1886,1.866641310391841,0.2710608729124139,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99703,84107
O=C(O)c1ccccc1,332.15,o-xylene,Cc1ccccc1C,0.2181,2.2244806597080444,0.3472286342159635,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99704,84108
O=C(O)c1ccccc1,334.15,o-xylene,Cc1ccccc1C,0.2395,2.5064605183666435,0.3990608680192704,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,99705,84109
c1ccc2c(c1)sc1ccccc12,278.15,formic acid,O=CO,0.000475,0.0127677487138933,-1.8938856733964944,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99925,84267
c1ccc2c(c1)sc1ccccc12,283.15,formic acid,O=CO,0.000578,0.0154660488942679,-1.810620621180006,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99926,84268
c1ccc2c(c1)sc1ccccc12,288.15,formic acid,O=CO,0.000668,0.0177927795784034,-1.7497562013670522,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99927,84269
c1ccc2c(c1)sc1ccccc12,293.15,formic acid,O=CO,0.000756,0.0200444706347802,-1.698005408778868,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99928,84270
c1ccc2c(c1)sc1ccccc12,298.15,formic acid,O=CO,0.000881,0.0232528529551971,-1.6335237547444956,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99929,84271
c1ccc2c(c1)sc1ccccc12,303.15,formic acid,O=CO,0.000995,0.0261465006676754,-1.582586426965428,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99930,84272
c1ccc2c(c1)sc1ccccc12,308.15,formic acid,O=CO,0.001116,0.029180739871911,-1.5349037008519324,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99931,84273
c1ccc2c(c1)sc1ccccc12,313.15,formic acid,O=CO,0.001264,0.0328833192140199,-1.4830243516071104,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99932,84274
c1ccc2c(c1)sc1ccccc12,318.15,formic acid,O=CO,0.001399,0.0362599785519278,-1.4405724571291512,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99933,84275
c1ccc2c(c1)sc1ccccc12,323.15,formic acid,O=CO,0.001571,0.0405270984246941,-1.3922544888626358,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99934,84276
c1ccc2c(c1)sc1ccccc12,328.15,formic acid,O=CO,0.001768,0.0453829582114573,-1.343107198776343,Dibenzothiophene,132-65-0,3023.0,No,10.1021/je500437m,99935,84277
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,283.35,diethyl ether,CCOCC,5.5e-05,0.0005378430760384,-3.269344417924099,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,100005,84347
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,288.15,diethyl ether,CCOCC,8.599999999999999e-05,0.0008345118203619,-3.078567507418978,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,100006,84348
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,292.95,diethyl ether,CCOCC,0.000126,0.0012141745883823,-2.915718860773579,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,100007,84349
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,298.65,diethyl ether,CCOCC,0.000213,0.0020345805691231,-2.691525107465762,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,100008,84350
O=P1(C(Nc2ccccc2)c2ccccc2)OCC2(CO1)COP(=O)(C(Nc1ccccc1)c1ccccc1)OC2,303.25,diethyl ether,CCOCC,0.000299,0.0028357582277773,-2.547330799165328,"3,9-bis(phenyl(phenylamino)methyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5] undecane 3,9-dioxide",,,No,10.1021/acs.jced.2c00044,100009,84351
O=C(O)c1ccccc1,296.15,m-xylene,Cc1cccc(C)c1,0.0649,0.5631653491089904,-0.2493640746644402,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100118,84460
O=C(O)c1ccccc1,302.15,m-xylene,Cc1cccc(C)c1,0.0823,0.7232641116387326,-0.1407030840580727,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100119,84461
O=C(O)c1ccccc1,306.15,m-xylene,Cc1cccc(C)c1,0.0928,0.8216106539386103,-0.08533393781785,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100120,84462
O=C(O)c1ccccc1,312.65,m-xylene,Cc1cccc(C)c1,0.1168,1.055120848339976,0.0233022044313114,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100121,84463
O=C(O)c1ccccc1,315.15,m-xylene,Cc1cccc(C)c1,0.1288,1.1765077890854054,0.0705948067739294,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100122,84464
O=C(O)c1ccccc1,320.15,m-xylene,Cc1cccc(C)c1,0.1539,1.4399976540372257,0.1583617845678069,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100123,84465
O=C(O)c1ccccc1,323.15,m-xylene,Cc1cccc(C)c1,0.1731,1.6524098650275785,0.2181177790873203,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100124,84466
O=C(O)c1ccccc1,330.65,m-xylene,Cc1cccc(C)c1,0.2203,2.2124036807681966,0.344864372331926,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100125,84467
O=C(O)c1ccccc1,334.15,m-xylene,Cc1cccc(C)c1,0.2459,2.5439357937376177,0.4055061459789941,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100126,84468
O=C(O)c1ccccc1,336.15,m-xylene,Cc1cccc(C)c1,0.2572,2.6956170746267136,0.4306581986243853,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100127,84469
c1cc2c3c(cccc3c1)CC2,283.0,m-xylene,Cc1cccc(C)c1,0.1086,1.0017552366238878,0.0007616213626999,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100196,84518
c1cc2c3c(cccc3c1)CC2,288.0,m-xylene,Cc1cccc(C)c1,0.1291,1.2127829642640264,0.0837830878772831,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100197,84519
c1cc2c3c(cccc3c1)CC2,293.0,m-xylene,Cc1cccc(C)c1,0.1432,1.3604995916435068,0.1336984157614962,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100198,84520
c1cc2c3c(cccc3c1)CC2,298.0,m-xylene,Cc1cccc(C)c1,0.1628,1.5749205639553483,0.197258653677451,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100199,84521
c1cc2c3c(cccc3c1)CC2,303.1,m-xylene,Cc1cccc(C)c1,0.1883,1.869094594412709,0.2716312814707904,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100200,84522
c1cc2c3c(cccc3c1)CC2,308.2,m-xylene,Cc1cccc(C)c1,0.2164,2.213454406924586,0.3450705807422469,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100201,84523
c1cc2c3c(cccc3c1)CC2,313.0,m-xylene,Cc1cccc(C)c1,0.2454,2.59369752863068,0.413919328222276,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100202,84524
c1cc2c3c(cccc3c1)CC2,318.0,m-xylene,Cc1cccc(C)c1,0.2805,3.0932619350224155,0.4904166972803506,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100203,84525
c1cc2c3c(cccc3c1)CC2,323.0,m-xylene,Cc1cccc(C)c1,0.321,3.7315671542687303,0.5718912617050183,Acenaphthene,83-32-9,6734.0,No,10.1021/je8006869,100204,84526
O=C(O)c1ccccc1,295.15,p-xylene,Cc1ccc(C)cc1,0.0628,0.5421734640118427,-0.2658617422244529,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100245,84567
O=C(O)c1ccccc1,299.65,p-xylene,Cc1ccc(C)cc1,0.0743,0.6464459368641401,-0.1894677898916373,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100246,84568
O=C(O)c1ccccc1,302.15,p-xylene,Cc1ccc(C)cc1,0.0819,0.7166284051649191,-0.1447059815984706,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100247,84569
O=C(O)c1ccccc1,307.15,p-xylene,Cc1ccc(C)cc1,0.0953,0.8418848606745193,-0.0747473001784302,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100248,84570
O=C(O)c1ccccc1,311.45,p-xylene,Cc1ccc(C)cc1,0.1147,1.0308735112398903,0.0132053803750991,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100249,84571
O=C(O)c1ccccc1,320.65,p-xylene,Cc1ccc(C)cc1,0.1482,1.3711355783123425,0.1370804000861856,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100250,84572
O=C(O)c1ccccc1,323.15,p-xylene,Cc1ccc(C)cc1,0.1685,1.5927952353439947,0.202159947881416,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100251,84573
O=C(O)c1ccccc1,326.95,p-xylene,Cc1ccc(C)cc1,0.1905,1.8423591523554392,0.2653742961549973,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100252,84574
O=C(O)c1ccccc1,331.15,p-xylene,Cc1ccc(C)cc1,0.2178,2.1702503723495785,0.3365098394049538,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100253,84575
O=C(O)c1ccccc1,335.15,p-xylene,Cc1ccc(C)cc1,0.2441,2.506285667693003,0.3990305705815262,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100254,84576
O=[N+]([O-])n1cccn1,293.15,chlorobenzene,Clc1ccccc1,0.097849,1.0665754562176677,0.0279915855798646,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100405,84707
O=[N+]([O-])n1cccn1,298.15,chlorobenzene,Clc1ccccc1,0.120044,1.3348057202741526,0.1254180591441098,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100406,84708
O=[N+]([O-])n1cccn1,303.15,chlorobenzene,Clc1ccccc1,0.143638,1.6323168816218336,0.2128044721757083,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100407,84709
O=[N+]([O-])n1cccn1,308.15,chlorobenzene,Clc1ccccc1,0.176041,2.069730701313521,0.3159138418135046,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100408,84710
O=[N+]([O-])n1cccn1,313.15,chlorobenzene,Clc1ccccc1,0.21765,2.681779750945219,0.4284231072676613,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100409,84711
O=[N+]([O-])n1cccn1,318.15,chlorobenzene,Clc1ccccc1,0.255729,3.2937459735086643,0.5176901016468571,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100410,84712
O=[N+]([O-])n1cccn1,323.15,chlorobenzene,Clc1ccccc1,0.310726,4.300389388892324,0.6335077815774499,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100411,84713
c1ccc2c(c1)sc1ccccc12,292.05,n-octane,CCCCCCCC,0.0232,0.1462712246051027,-0.8348411026127726,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100602,84882
c1ccc2c(c1)sc1ccccc12,294.15,n-octane,CCCCCCCC,0.0244,0.153653910654941,-0.8134563820119077,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100603,84883
c1ccc2c(c1)sc1ccccc12,297.15,n-octane,CCCCCCCC,0.0277,0.1744234657099491,-0.7583950885387762,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100604,84884
c1ccc2c(c1)sc1ccccc12,300.05,n-octane,CCCCCCCC,0.0317,0.1997478337454719,-0.6995179218887612,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100605,84885
c1ccc2c(c1)sc1ccccc12,304.15,n-octane,CCCCCCCC,0.0373,0.2352924730445476,-0.628391965588551,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100606,84886
c1ccc2c(c1)sc1ccccc12,308.25,n-octane,CCCCCCCC,0.0438,0.2768048895957608,-0.5578262425906333,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100607,84887
c1ccc2c(c1)sc1ccccc12,314.15,n-octane,CCCCCCCC,0.0521,0.3298480222934444,-0.4816861155235581,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100608,84888
c1ccc2c(c1)sc1ccccc12,318.15,n-octane,CCCCCCCC,0.062,0.3947646438602262,-0.4036617507947015,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100609,84889
c1ccc2c(c1)sc1ccccc12,325.15,n-octane,CCCCCCCC,0.0767,0.4919194887404511,-0.3081059713321596,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100610,84890
c1ccc2c(c1)sc1ccccc12,337.15,n-octane,CCCCCCCC,0.0995,0.6449268214052533,-0.1904895611211529,Dibenzothiophene,132-65-0,3023.0,No,10.1016/j.jct.2018.09.017,100611,84891
O=C(O)c1ccccc1,313.15,n-octane,CCCCCCCC,0.024,0.1477493602320959,-0.8304743909764666,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100612,84892
O=C(O)c1ccccc1,322.35,n-octane,CCCCCCCC,0.033,0.2027893593751618,-0.6929548367444629,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100613,84893
O=C(O)c1ccccc1,325.15,n-octane,CCCCCCCC,0.0365,0.2243275668053866,-0.6491173542555156,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100614,84894
O=C(O)c1ccccc1,329.15,n-octane,CCCCCCCC,0.0448,0.2764273995756456,-0.5584189117509887,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100615,84895
O=C(O)c1ccccc1,334.15,n-octane,CCCCCCCC,0.0578,0.3593730493175587,-0.4444544953170266,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100616,84896
O=C(O)c1ccccc1,338.35,n-octane,CCCCCCCC,0.0718,0.4508337767604621,-0.345983553781291,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100617,84897
O=C(O)c1ccccc1,342.65,n-octane,CCCCCCCC,0.0865,0.5489704883641756,-0.2604510017886811,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100618,84898
O=C(O)c1ccccc1,345.15,n-octane,CCCCCCCC,0.0955,0.6102362889669256,-0.2145019697033184,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100619,84899
O=C(O)c1ccccc1,348.15,n-octane,CCCCCCCC,0.1102,0.7131503601736218,-0.1468188941183307,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100620,84900
O=C(O)c1ccccc1,354.15,n-octane,CCCCCCCC,0.1335,0.8805700915047613,-0.0552360694045744,Benzoic acid,65-85-0,243.0,Yes,10.1016/j.jct.2020.106234,100621,84901
C=CC(=O)NC(C)(C)C,284.15,formamide,NC=O,0.0007801,0.0197729829823605,-1.7039278074160251,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100738,84970
C=CC(=O)NC(C)(C)C,288.15,formamide,NC=O,0.0009289,0.0234862188941894,-1.6291868957624511,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100739,84971
C=CC(=O)NC(C)(C)C,294.15,formamide,NC=O,0.001169,0.0294250257540152,-1.5312831483716371,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100740,84972
C=CC(=O)NC(C)(C)C,305.15,formamide,NC=O,0.001987,0.0496502304501446,-1.3040787313983295,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100741,84973
C=CC(=O)NC(C)(C)C,308.15,formamide,NC=O,0.002287,0.0570344634464033,-1.2438626397371648,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100742,84974
C=CC(=O)NC(C)(C)C,312.15,formamide,NC=O,0.002769,0.0688846291075293,-1.1618776756034082,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100743,84975
C=CC(=O)NC(C)(C)C,316.15,formamide,NC=O,0.003478,0.0863253856871918,-1.0638614726200375,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100744,84976
C=CC(=O)NC(C)(C)C,320.15,formamide,NC=O,0.004295,0.1063714608152762,-0.9731748764863544,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100745,84977
C=CC(=O)NC(C)(C)C,324.15,formamide,NC=O,0.005121,0.1265522979852905,-0.8977299643479233,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100746,84978
C=CC(=O)NC(C)(C)C,329.15,formamide,NC=O,0.006388,0.1574686672403984,-0.8028058482129022,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100747,84979
C=CC(=O)NC(C)(C)C,334.15,formamide,NC=O,0.007761,0.1908542339553472,-0.7192982011167804,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100748,84980
C=CC(=O)NC(C)(C)C,340.15,formamide,NC=O,0.009944,0.2439600426512814,-0.6126812993870757,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100749,84981
C=CC(=O)NC(C)(C)C,345.15,formamide,NC=O,0.01223,0.2995907996243638,-0.523471527867507,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100750,84982
C=CC(=O)NC(C)(C)C,350.15,formamide,NC=O,0.01502,0.367565298943944,-0.4346654961665704,N-tert-butylacrylamide,107-58-4,7877.0,No,10.1021/acs.jced.5b00135,100751,84983
Nc1ncccn1,272.65,cyclopentanone,O=C1CCCC1,0.0605299999999999,0.7423057667478827,-0.1294171655323808,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100822,85035
Nc1ncccn1,278.25,cyclopentanone,O=C1CCCC1,0.07214,0.8907438866752448,-0.0502471496026195,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100823,85036
Nc1ncccn1,283.55,cyclopentanone,O=C1CCCC1,0.0815299999999999,1.0115644597830065,0.0049935624761756,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100824,85037
Nc1ncccn1,288.15,cyclopentanone,O=C1CCCC1,0.09183,1.1467594212822034,0.0594723167953573,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100825,85038
Nc1ncccn1,293.15,cyclopentanone,O=C1CCCC1,0.1032,1.298696858427434,0.1135077899674228,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100826,85039
Nc1ncccn1,297.85,cyclopentanone,O=C1CCCC1,0.1158,1.4708970995510824,0.1675822915852561,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100827,85040
Nc1ncccn1,302.65,cyclopentanone,O=C1CCCC1,0.1279,1.6390318537649695,0.2145873939487331,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100828,85041
Nc1ncccn1,307.25,cyclopentanone,O=C1CCCC1,0.1402,1.8137267646702864,0.2585718618123718,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100829,85042
Nc1ncccn1,312.55,cyclopentanone,O=C1CCCC1,0.1536,2.0074699051419223,0.3026490433012712,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100830,85043
Nc1ncccn1,317.35,cyclopentanone,O=C1CCCC1,0.1689,2.236845148142937,0.3496359198879524,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100831,85044
Nc1ncccn1,323.35,cyclopentanone,O=C1CCCC1,0.1848,2.4795024613584147,0.3943645437438244,2-aminopyrimidine,109-12-6,7978.0,No,10.1021/acs.jced.4c00673,100832,85045
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.15,cyclopentanone,O=C1CCCC1,0.0042,0.0473554825796054,-1.3246297333189825,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100855,85068
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.15,cyclopentanone,O=C1CCCC1,0.0048,0.0538798697190724,-1.268573463067024,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100856,85069
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.15,cyclopentanone,O=C1CCCC1,0.0062,0.0693284709780076,-1.159088377951187,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100857,85070
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.15,cyclopentanone,O=C1CCCC1,0.0082,0.091401239205531,-1.0390479161209196,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100858,85071
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.15,cyclopentanone,O=C1CCCC1,0.0094,0.1043464382019725,-0.9815223707061396,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100859,85072
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,cyclopentanone,O=C1CCCC1,0.0119,0.131754112839078,-0.880235818958395,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100860,85073
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,328.15,cyclopentanone,O=C1CCCC1,0.0132,0.145570322864006,-0.83692715476268,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100861,85074
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,cyclopentanone,O=C1CCCC1,0.0189,0.2085328023564061,-0.6808256204893691,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100862,85075
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.15,cyclopentanone,O=C1CCCC1,0.0205,0.225351679372041,-0.6471392011195497,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100863,85076
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,cyclopentanone,O=C1CCCC1,0.0227,0.248761096882129,-0.6042175368850231,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100864,85077
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,348.15,cyclopentanone,O=C1CCCC1,0.0276,0.3023494820487316,-0.5194907710420661,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100865,85078
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,353.15,cyclopentanone,O=C1CCCC1,0.0323,0.3536346411314308,-0.4514451992151141,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100866,85079
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,358.15,cyclopentanone,O=C1CCCC1,0.041,0.4504985355844719,-0.346306616424356,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,100867,85080
O=[N+]([O-])n1cccn1,293.15,anisole,COc1ccccc1,0.069507,0.6868947299252268,-0.1631098156561376,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100998,85117
O=[N+]([O-])n1cccn1,298.15,anisole,COc1ccccc1,0.0981809999999999,0.995575227813309,-0.0019259181681355,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,100999,85118
O=[N+]([O-])n1cccn1,303.15,anisole,COc1ccccc1,0.130971,1.3717257344855265,0.1372672863660235,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,101000,85119
O=[N+]([O-])n1cccn1,308.15,anisole,COc1ccccc1,0.171322,1.87279282863354,0.2724897376755157,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,101001,85120
O=[N+]([O-])n1cccn1,313.15,anisole,COc1ccccc1,0.221202,2.560708836532016,0.4083602001489471,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,101002,85121
O=[N+]([O-])n1cccn1,318.15,anisole,COc1ccccc1,0.286321,3.596185161437654,0.5558420447186978,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,101003,85122
O=[N+]([O-])n1cccn1,323.15,anisole,COc1ccccc1,0.379656,5.452843526437677,0.7366230354495774,N-nitropyrazole,7119-95-1,146002.0,No,10.1021/acs.jced.2c00717,101004,85123
O=C1CCC(=O)O1,283.15,gamma-butyrolactone,O=C1CCCO1,0.197,3.244410012201234,0.5111357329572721,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101173,85200
O=C1CCC(=O)O1,288.15,gamma-butyrolactone,O=C1CCCO1,0.218,3.6707731478001855,0.5647575461213141,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101174,85201
O=C1CCC(=O)O1,293.15,gamma-butyrolactone,O=C1CCCO1,0.239,4.117367478553217,0.6146196298796143,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101175,85202
O=C1CCC(=O)O1,298.15,gamma-butyrolactone,O=C1CCCO1,0.261,4.610520655995998,0.6637499720833672,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101176,85203
O=C1CCC(=O)O1,303.15,gamma-butyrolactone,O=C1CCCO1,0.283,5.129581972289709,0.7100819743661791,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101177,85204
O=C1CCC(=O)O1,308.15,gamma-butyrolactone,O=C1CCCO1,0.307,5.732059941968177,0.7583107233041446,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101178,85205
O=C1CCC(=O)O1,313.15,gamma-butyrolactone,O=C1CCCO1,0.331,6.373956644252954,0.8044091050702933,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101179,85206
O=C1CCC(=O)O1,318.15,gamma-butyrolactone,O=C1CCCO1,0.354,7.028092352052913,0.8468374596706469,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101180,85207
O=C1CCC(=O)O1,323.15,gamma-butyrolactone,O=C1CCCO1,0.378,7.760075076594858,0.8898659229583357,Succinic anhydride,108-30-5,7922.0,No,10.1016/j.jct.2016.09.025,101181,85208
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,298.15,gamma-butyrolactone,O=C1CCCO1,0.0381,0.5170695392466687,-0.2864510459191688,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101205,85232
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,303.15,gamma-butyrolactone,O=C1CCCO1,0.0406,0.5499725503120985,-0.2596589860429951,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101206,85233
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,308.15,gamma-butyrolactone,O=C1CCCO1,0.0436,0.5898648322038946,-0.2292474957363862,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101207,85234
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,313.15,gamma-butyrolactone,O=C1CCCO1,0.0466,0.6296772434329279,-0.2008820018386252,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101208,85235
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,318.15,gamma-butyrolactone,O=C1CCCO1,0.0488,0.6579830347512202,-0.1817853039679814,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101209,85236
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,323.15,gamma-butyrolactone,O=C1CCCO1,0.0519,0.6990008745076339,-0.1555222809158318,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101210,85237
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,328.15,gamma-butyrolactone,O=C1CCCO1,0.0537,0.7213034750637026,-0.141881975480314,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101211,85238
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,333.15,gamma-butyrolactone,O=C1CCCO1,0.0572,0.7677141705212938,-0.1148004430815641,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101212,85239
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,338.15,gamma-butyrolactone,O=C1CCCO1,0.0607,0.8140656596644579,-0.0893405650371603,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101213,85240
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,343.15,gamma-butyrolactone,O=C1CCCO1,0.0622,0.8317336284882616,-0.08001573885371,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101214,85241
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,348.15,gamma-butyrolactone,O=C1CCCO1,0.068,0.9107877027222862,-0.0405828417766,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101215,85242
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,353.15,gamma-butyrolactone,O=C1CCCO1,0.0712,0.9525612924192728,-0.0211070701373217,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101216,85243
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,358.15,gamma-butyrolactone,O=C1CCCO1,0.0755,1.0101294030093453,0.004377012805463,Cyclotetramethylenetetranitramine (HMX),2691-41-0,17596.0,No,10.1021/acs.jced.9b01192,101217,85244
O=C(O)c1ccccc1,278.15,n-pentane,CCCCC,0.004,0.0356855086469167,-1.4475081086037078,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,102603,85371
O=C(O)c1ccccc1,283.15,n-pentane,CCCCC,0.005,0.0442957117641819,-1.3536383154766305,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,102604,85372
O=C(O)c1ccccc1,293.15,n-pentane,CCCCC,0.007,0.0611804355760939,-1.2133874353666938,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,102605,85373
O=C(O)c1ccccc1,303.15,n-pentane,CCCCC,0.011,0.0949849040755289,-1.0223454115284905,Benzoic acid,65-85-0,243.0,Yes,10.1021/je100675r,102606,85374