S1 Table. Physicohemical and other parameters for the compounds studied.,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
,,,,,,,,,,,,,,,,,,,,,logD4.8,logD7.4,,antilog log D7.4,,,,,
,,,,,,,,,,,,,,,,,,,,,log,,log CQ RI,,LAR/VAR  (antilog LogD 4.8),VAR,logVAR,drug,pH
name,logP,pKa1,pka2,pKa3,pKa4,pH,pka1-ph,pka1+pka2-2pH,1+2+3-pH,1+2+3+4-pH,power1,power2,power3,power4,1+2+3+4,1,log,logD,pH,drug,(LAR/VAR),LOGLAR,(res/sens),LAR,,,,,
CQ,4.72,10.18,8.38,-20,-20,7.4,2.78,3.76,-23.64,-51.04,602.5595861,5754.399373,2.29087E-24,9.12011E-52,6356.958959,6357.958959,3.80331772,0.91668228,7.4,CQ,,,,,,143481.6942774530000,5.156796496,CQ,7.4
CQ,4.72,10.18,8.38,-20,-20,4.8,5.38,8.96,-15.84,-40.64,239883.2919,912010839.4,1.44544E-16,2.29087E-41,912250722.6,912250723.6,8.960114217,-4.240114217,4.8,CQ,-4.240114217,0.91668228,1.149,8.254339,0.00005752886203819320,,,CQ,4.8
PQ,6.11,6.88,6.24,5.72,5.39,7.4,-0.52,-1.68,-3.36,-5.37,0.301995172,0.020892961,0.000436516,4.2658E-06,0.323328915,1.323328915,0.121667802,5.988332198,7.4,PQ,,,,,,104378.2491656040000,5.018610008,PQ,7.4
PQ,6.11,6.88,6.24,5.72,5.39,4.8,2.08,3.52,4.44,5.03,120.2264435,3311.311215,27542.28703,107151.9305,138125.7552,138126.7552,5.14027781,0.96972219,4.8,PQ,0.96972219,5.988332198,0.39,973491.576519,9.32657507000657000000,,,PQ,4.8
OHPQ,5.67,6.6,6.41,5.39,4.83,7.4,-0.8,-1.79,-3.8,-6.37,0.158489319,0.016218101,0.000158489,4.2658E-07,0.174866336,1.174866336,0.06998846,5.60001154,7.4,OHPQ,,,,,,19874.3328085609000,4.298292558,OHPQ,7.4
OHPQ,5.67,6.6,6.41,5.39,4.83,4.8,1.8,3.41,4,4.03,63.09573445,2570.395783,10000,10715.19305,23348.68457,23349.68457,4.368281018,1.301718982,4.8,OHPQ,1.301718982,5.60001154,0.176,398117.749150,20.03175417180180000000,,,OHPQ,4.8
DCQ,6.1,8.71,8.34,7.36,5.9,7.4,,,,,,,,,,,,4.19,7.4,DCQ,,,,,,4897788.1936844700,6.69,DCQ,7.4
DCQ,6.1,8.71,8.34,7.36,5.9,4.8,,,,,,,,,,,,-2.5,4.8,DCQ,-2.5,4.19,0.176,15488.166189,0.00316227766016838000,,,DCQ,4.8
DCQa,6.1,8.71,8.34,7.36,5.9,7.4,1.31,2.25,2.21,0.71,20.41737945,177.827941,162.1810097,5.12861384,365.554944,366.554944,2.564139082,3.535860918,7.4,DCQa,,,,,,379441279.7245620000,8.579144576,DCQa,7.4
DCQa,6.1,8.71,8.34,7.36,5.9,4.8,3.91,7.45,10.01,11.11,8128.305162,28183829.31,10232929923,1.28825E+11,1.39086E+11,1.39086E+11,11.14328366,-5.043283658,4.8,DCQa,-5.043283658,3.535860918,0.176,3434.479421,0.00000905141217934343,,,DCQa,4.8
5,3.48,7.92,5.54,-20,-20,7.4,0.52,-1.34,-28.74,-56.14,3.311311215,0.045708819,1.8197E-29,7.24436E-57,3.357020034,4.357020034,0.639189557,2.840810443,7.4,5,,,,,,1965.4755481723900,3.293467645,5,7.4
5,3.48,7.92,5.54,-20,-20,4.8,3.12,3.86,-20.94,-45.74,1318.256739,7244.359601,1.14815E-21,1.8197E-46,8562.616339,8563.616339,3.932657202,-0.452657202,4.8,5,-0.452657202,2.840810443,0.308,693.123212,0.35264911466674100000,,,5,4.8
HCQ,3.835,9.66,8.27,-20,-20,7.4,2.26,3.13,-24.27,-51.67,181.9700859,1348.962883,5.37032E-25,2.13796E-52,1530.932968,1531.932968,3.185239763,0.649760237,7.4,HCQ,,,,,,139607.0571953630000,5.144907373,HCQ,7.4
HCQ,3.835,9.66,8.27,-20,-20,4.8,4.86,8.33,-16.47,-41.27,72443.59601,213796209,3.38844E-17,5.37032E-42,213868652.5,213868653.5,8.330147135,-4.495147135,4.8,HCQ,-4.495147135,0.649760237,1.898,4.464371,0.00003197811534983030,,,HCQ,4.8
DECQ,4.35,10.96,8.4,-20,-20,7.4,3.56,4.56,-22.84,-50.24,3630.780548,36307.80548,1.44544E-23,5.7544E-51,39938.58602,39939.58602,4.601403559,-0.251403559,7.4,DECQ,,,,,,144113.7825159510000,5.158705517,DECQ,7.4
DECQ,4.35,10.96,8.4,-20,-20,4.8,6.16,9.76,-15.04,-39.84,1445439.771,5754399373,9.12011E-16,1.44544E-40,5755844813,5755844814,9.760109076,-5.410109076,4.8,DECQ,-5.410109076,-0.251403559,1.564,0.560527,0.00000388947445745533,,,DECQ,4.8
DAQ,3.31,8.72,7.53,-20,-20,7.4,1.32,1.45,-25.95,-53.35,20.89296131,28.18382931,1.12202E-26,4.46684E-54,49.07679062,50.07679062,1.699636488,1.610363512,7.4,DAQ,,,,,,89365.8420139941000,4.951171552,DAQ,7.4
DAQ,3.31,8.72,7.53,-20,-20,4.8,3.92,6.65,-18.15,-42.95,8317.637711,4466835.922,7.07946E-19,1.12202E-43,4475153.559,4475154.559,6.650808039,-3.340808039,4.8,DAQ,-3.340808039,1.610363512,0.732,40.772141,0.00045623853157489400,,,DAQ,4.8
AQ,4.26,8.66,7.05,-20,-20,7.4,1.26,0.91,-26.49,-53.89,18.19700859,8.128305162,3.23594E-27,1.28825E-54,26.32531375,27.32531375,1.436565157,2.823434843,7.4,AQ,,,,,,47410.0653794321000,4.675870554,AQ,7.4
AQ,4.26,8.66,7.05,-20,-20,4.8,3.86,6.11,-18.69,-43.49,7244.359601,1288249.552,2.04174E-19,3.23594E-44,1295493.911,1295494.911,6.112435711,-1.852435711,4.8,AQ,-1.852435711,2.823434843,0.297,665.939603,0.01404637596602010000,,,AQ,4.8
ATB,4.85,10.47,7.12,-20,-20,7.4,3.07,2.79,-24.61,-52.01,1174.897555,616.5950019,2.45471E-25,9.77237E-53,1791.492557,1792.492557,3.253457361,1.596542639,7.4,ATB,,,,,,54779.2836652592000,4.738616349,ATB,7.4
ATB,4.85,10.47,7.12,-20,-20,4.8,5.67,7.99,-16.81,-41.61,467735.1413,97723722.1,1.54882E-17,2.45471E-42,98191457.24,98191458.24,7.99207371,-3.14207371,4.8,ATB,-3.14207371,1.596542639,0.682,39.495047,0.00072098510104244600,,,ATB,4.8
SC,5.15,10.15,7.28,-20,-20,7.4,2.75,2.63,-24.77,-52.17,562.3413252,426.5795188,1.69824E-25,6.76083E-53,988.920844,989.920844,2.995600469,2.154399531,7.4,SC,,,,,,68522.8228749242000,4.835835246,SC,7.4
SC,5.15,10.15,7.28,-20,-20,4.8,5.35,7.83,-16.97,-41.77,223872.1139,67608297.54,1.07152E-17,1.69824E-42,67832169.65,67832170.65,7.831435715,-2.681435715,4.8,SC,-2.681435715,2.154399531,0.376,142.691969,0.00208240062351467000,,,SC,4.8
PH203,6.45,10.29,5.57,-20,-20,7.4,2.89,1.06,-26.34,-53.74,776.2471166,11.48153621,4.57088E-27,1.8197E-54,787.7286528,788.7286528,2.896927618,3.553072382,7.4,PH203,,,,,,2698.9401160798,3.431193249,PH203,7.4
PH203,6.45,10.29,5.57,-20,-20,4.8,5.49,6.26,-18.54,-43.34,309029.5433,1819700.859,2.88403E-19,4.57088E-44,2128730.402,2128731.402,6.328120867,0.121879133,4.8,PH203,0.121879133,3.553072382,0.193,3573.323882,1.32397301453818000000,,,PH203,4.8
drug,logP,pKa1,pKa2,pKa3,pKa4,pH,pka1-ph,pka1+pka2-2pH,1+2+3-pH,1+2+3+4-pH,power1,power2,power3,power4,1+2+3+4,1,log,logD,pH,drug,Log,Log,,          LAR,LAR/VAR  (antilog LogD 4.8),VAR,logVAR,drug,pH
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