Compound no.,Compound Structure (SMILES),calculated logS,calculated logD (pH 7.4),calculated pKa,TPSA,experimental logD,experimental logD (2nd exp),experimental logD (3rd exp),experimental logD_mean,experimental logD_SD,experimental pKa1,experimental pKa2,experimental Aqueous Solubility,experimental Aqueous Solubility (2nd exp.),experimental Aqueous Solubility_mean,experimental Aqueous Solubility_SD,Pe (PAMPA Assay),retention  (PAMPA Assay),Permeability (PAMPA Assay),log_Papp  (PAMPA Assay),log_Papp (2nd exp.) (PAMPA Assay),log_Papp (3rd exp.) (PAMPA Assay),log_Papp_mean  (PAMPA Assay),log_Papp_SD  (PAMPA Assay),fu,fu_SD,mp_min,mp_max
1,OC(=O)CCc1ccccc1,0.66,-0.56,4.73,40.13,-0.29,-0.51,-0.67,-0.49,0.19,4.64,,107.65,113.74,110.69,3.04,1.96E-06,-5%,+,-5.71,-5.89,-5.76,-5.79,0.0955,0.09,0.004,49,51
2,ONC(=O)CCc1ccccc1,-1.25,1.23,8.9,49.33,0.71,,,,,8.18,,200,200,200,0,4.97E-06,0%,+,-5.3,,,,,0.29,0.025,73,74
3,CC(=O)N(O)CCc1ccccc1,-1.28,1.16,8.37,40.54,1.52,,,,,8.83,,200,200,200,0,4.53E-06,1%,+,-5.34,,,,,0.37,0.096,49,51
4,CONC(=O)CCc1ccccc1,-1.65,1.59,8.45,38.33,1.16,,,,,9.47,,200,200,200,0,7.28E-06,5%,+,-5.14,,,,,0.68,0.028,,
5,CC(=O)NOCCc1ccccc1,-1.65,1.35,8.88,38.33,1.18,,,,,9.58,,200.37,199.39,199.88,0.49,4.60E-06,-3%,+,-5.34,,,,,0.64,0.032,87,87.5
6,OP(O)(=O)CCc1ccccc1,2.35,-1.54,1.81,60.36,-1.14,,,,,2.34,8.49,151.18,153.54,152.36,1.18,9.40E-08,-3%,-,-7.03,,,,,0.31,0.05,135,136
7,OP(=O)CCc1ccccc1,1.91,-1.36,2.24,40.13,-1.44,,,,,1.98,,129.69,125.77,127.73,1.96,1.70E-08,-2%,-,-7.77,,,,,0.09,0.001,,
8,OS(=O)(=O)CCc1ccccc1,0.82,-1.17,-0.81,57.2,-1.45,,,,,1.7,,200,200,200,0,3.84E-08,-6%,-,-7.42,,,,,0,0.001,>150,>150
9,OS(=O)CCc1ccccc1,0.95,-0.84,2,40.13,-1.3,,,,,2.1,,200,200,200,0,,-7%,-,,,,,,0.05,0.007,>150,>150
10,NS(=O)(=O)CCc1ccccc1,-1.41,0.63,11.38,60.16,0.96,,,,,10.04,,200,200,200,0,2.13E-06,4%,+,-5.67,,,,,0.61,0,121,122
11,CS(=O)(=O)NCCCc1ccccc1,-1.52,1.15,12.06,46.17,1.42,,,,,12,,200,200,200,0,1.05E-05,8%,+,-4.98,,,,,0.37,0.001,45,46
12,CS(=O)(=O)NC(=O)CCc1ccccc1,0.48,-0.21,4.08,60.44,-1.02,,,,,4.94,,199.4,200,199.7,0.3,3.45E-07,1%,-,-6.46,,,,,0.13,0.002,105.5,106.5
13,CN(C)S(=O)(=O)NC(=O)CCc1ccccc1,0.33,-0.22,4.12,63.68,0.17,,,,,5.86,,200.27,197.79,199.03,1.24,1.53E-06,2%,+,-5.81,,,,,0.08,0.002,103,104
14,CS(=O)(=O)NC(=O)NCc1ccccc1,0.49,-0.87,4.14,72.47,-1.19,-1.29,-1.2,-1.23,0.06,5.04,,200,195.52,197.76,2.24,1.45E-07,-3%,-,-6.84,-6.49,-6.51,-6.61,0.2,0.31,0.017,163,164
15,CC(=O)NC(=O)NCc1ccccc1,-1.73,0.57,11.77,58.2,1.42,,,,,12,,200,200,200,0,1.63E-05,-3%,+,-4.79,,,,,0.77,0.015,118,119
16,C(Cc1ccccc1)c1nnn[nH]1,0.46,0.1,5.08,51.56,-0.36,-0.22,-0.17,-0.25,0.1,5.09,,200,200,200,0,3.16E-07,1%,-,-6.5,-6.22,-6.27,-6.33,0.15,0.01,0.001,97,99
17,O=C1NC(=O)C(Cc2ccccc2)S1,-2.27,1.12,6.61,43.37,1.07,1.04,1.09,1.07,0.03,6.19,,200,200.82,200.41,0.41,7.66E-06,6%,+,-5.12,-4.99,-5.07,-5.06,0.06,0.03,0.001,74,75
18,O=C1NC(=O)C(Cc2ccccc2)O1,-1.2,0.7,6.63,52.6,-0.16,,,,,5.86,,200,200,200,0,2.46E-06,-1%,+,-5.61,,,,,0.14,0.01,85,87
19,O=C1NC(CCc2ccccc2)=NO1,-1.05,1.26,6.04,47.89,0.32,,,,,5.73,,200,200,200,0,1.22E-06,-4%,+,-5.91,,,,,0.01,0.001,98,100
20,O=C1NC(CCc2ccccc2)=NS1,-2.63,2.18,7.19,38.66,1.66,,,,,6.5,,200.95,200,200.47,0.47,1.14E-05,-1%,+,-4.94,,,,,0.01,0.005,119,122
21,O=S1NC(CCc2ccccc2)=NO1,-0.75,0.95,6.41,47.89,,,,,,5.23,,6.39,7.86,7.13,0.74,1.10E-07,-1432%,-,-6.96,,,,,,,,
22,S=C1NC(CCc2ccccc2)=NO1,-3.78,2.84,7.77,33.62,-0.25,,,,,3.58,,200,200,200,0,3.27E-07,-3%,-,-6.49,,,,,0.01,0.002,96,100
23,Oc1cc(Cc2ccccc2)on1,-0.5,1.34,6.21,49.09,0.46,,,,,5.36,,200,200,200,0,4.65E-06,-11%,+,-5.33,,,,,0,0.001,,
24,O=C1CC(=O)C(Cc2ccccc2)N1,-1.84,1.34,10.54,46.17,-0.35,,,,,6.08,,200,200,200,0,2.50E-06,1%,+,-5.6,,,,,,,,
25,OC1=CC(=O)C(Cc2ccccc2)C1,-2.38,2.32,8.82,37.3,-0.7,,,,,4.01,,193.93,195.94,194.93,1.01,2.12E-07,-3%,-,-6.67,,,,,0.08,0.003,,
26,CC1=C(O)C(Cc2ccccc2)CC1=O,-2.02,2.71,8.72,37.3,-0.33,,,,,4.47,,200,200,200,0,2.60E-07,-5%,-,-6.58,,,,,0.11,0.001,,
27,OC1=C(Cc2ccccc2)C(=O)CC1,-1.68,2.16,8.65,37.3,-0.6,,,,,4.44,,198.28,199.8,199.04,0.76,1.54E-07,-9%,-,-6.81,,,,,0.14,0.006,,
28,OC1=C(Cc2ccccc2)CCC1=O,-1.7,2.34,9.24,37.3,1.85,,,,,8.88,,196.78,193.28,195.03,1.75,1.14E-05,2%,+,-4.94,,,,,0.16,0.039,,
29,OC1=CC(CC1=O)c1ccccc1,-1.71,1.94,9.37,37.3,1.71,,,,,8.28,,188.38,196.5,192.44,4.06,1.70E-05,-9%,+,-4.77,,,,,,,106,107
30,Oc1c(Cc2ccccc2)c(=O)c1=O,-0.89,1.36,6.56,57.2,-0.84,,,,,1.7,,165.84,165.73,165.79,0.06,,-13%,-,,,,,,0.08,0.002,,
31,Oc1c(NCc2ccccc2)c(=O)c1=O,-1.58,1.18,7.97,66.4,-1.4,,,,,1.7,,200,200,200,0,2.24E-07,-7%,-,-6.65,,,,,0.06,0.003,,
32,Oc1c(F)cc(Cc2ccccc2)cc1F,-3.37,3.88,7.74,20.23,3.34,,,,,7.19,,110.52,107.81,109.17,1.35,7.05E-06,49%,+,-5.15,,,,,0,0.001,60.5,61.5
33,Oc1c(F)ccc(Cc2ccccc2)c1F,-3.1,3.85,7.62,20.23,3.56,,,,,7.05,,144.79,152.61,148.7,3.91,4.71E-06,-32%,+,-5.33,,,,,0.01,0.002,,
34,Oc1ccccc1SCc1ccccc1,-3.64,3.91,9.18,20.23,3.78,,,,,9.06,,,,,,,,,,,,,,,,,
35,Oc1ccccc1S(=O)Cc1ccccc1,-2.2,2.55,7.25,40.13,2.16,,,,,7.7,,200,200,200,0,1.23E-05,1%,+,-4.91,,,,,0.12,0.03,134,134.5
36,Oc1ccccc1S(=O)(=O)Cc1ccccc1,-1.96,2.31,6.74,57.2,1.76,,,,,7.12,,197.41,196.82,197.11,0.29,1.57E-05,7%,+,-4.8,,,,,0.02,0,105,105.5