Molecule,SMILES string form,Molecular Weight (130 - 725),Dipole moment (1.0 - 12.5),Total solvent accessible surface area (SASA) in square angstroms using a probe with a 1.4 � radius (300 � 1000),SAV - Total solvent-accessible volume in cubic angstroms using a probe with a 1.4 � radius (500 � 2000),donorHB (0 - 6),accptHB (2 - 20),QPlogPo/w - Predicted octanol/water partition coefficient (�2.0 to 6.5),QPlogS - Predicted aqueous solubility (�6.5 to 0.5),CIQPlogS - Conformation-independent predicted aqueous solubility (�6.5 to 0.5) ,"QPPCaco - Predicted apparent Caco-2 cell permeability in nm/sec (<25 poor, > 500 great)",QPlogBB - Predicted brain/blood partition coefficient (�3.0 to 1.2),"QPPMDCK - Predicted apparent MDCK cell permeability in nm/sec (<25 poor, > 500 great)","QPlogKp - Predicted skin permeability, log Kp ( �8.0 to �1.0)",QPlogKhsa - Prediction of binding to human serum albumin (�1.5 to 1.5),"HumanOralAbsorption - Predicted qualitative human oral absorption: 1, 2, or 3 for low,
medium, or high","PercentHumanOralAbsorption - Predicted human oral absorption on 0 to 100% scale (>80% is high, <25% is poor)",RuleOfFive - Number of violations of Lipinski�s rule of five 
5a,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CC=C5C#N,366.44,2.67,563.86,1044.04,1,4.5,4.08,-5.94,-7.06,1794.16,-0.08,1465.85,-1.31,0.56,3,100,0
5b,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CC=C5OC,371.45,7.96,569.57,1049.45,1,3.75,4.63,-5.3,-6.46,3707.8,0.2,3212.48,-0.75,0.72,3,100,0
5c,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CC(C)=C5F,373.44,6.72,589.42,1069.4,1,3,5.06,-6.09,-6.8,3639.22,0.24,3188.81,-0.87,0.96,3,100,1
5d,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CC(Cl)=C5,375.87,6,582.84,1055.12,1,3,5.21,-6.23,-6.85,3600.36,0.39,6854.96,-0.86,0.92,1,100,1
5e,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CC(C(F)(F)F)=C5,409.43,5.07,605.77,1113.85,1,3,5.68,-6.8,-7.54,3448.58,0.45,10000,-0.95,1.08,1,100,1
5f,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CC([N+]([O-])=O)=C5,386.42,4.72,624.51,1128.48,1,4,4.47,-6.18,-6.67,605.69,-0.62,444.67,-2.19,0.88,3,100,0
5g,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(Cl)C=C5Cl,410.32,5.99,614.27,1107.56,1,3,5.66,-6.95,-7.56,3586.83,0.45,10000,-0.87,1.06,1,100,1
5h,O=C1C2=CC=CC=C2C3=C1C(C4=CC=C(Cl)C=C4)SC(C=CC=C5)=C5N3,375.87,7.63,608.75,1086.91,1,3,5.44,-6.73,-6.85,3494.14,0.37,7179.06,-0.83,1,1,100,1
5i,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(C)C=C5,355.45,6.23,605.02,1094.88,1,3,5.19,-6.35,-6.43,3450.2,0.2,2894.27,-0.91,1.02,1,100,1
5j,CC(OC1=CC=C(C2C(C(C3=C4C=CC=C3)=O)=C4NC5=CC=CC=C5S2)C=C1)=O,399.46,3.93,661.59,1190.34,1,5.5,4.4,-6.29,-6.33,1155.84,-0.38,900.7,-1.75,0.74,1,100,0
5k,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(OC(F)(F)F)C=C5,371.45,7.55,602.76,1104.82,1,3.75,4.98,-5.89,-6.46,3884.77,0.2,3332.73,-0.73,0.87,3,100,0
5l,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(Br)C=C5,420.32,7.2,595.47,1082.34,1,3,5.42,-6.52,-7.77,3587.98,0.42,8068.24,-0.87,0.99,1,100,1
5m,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CC(C#N)=C5,366.44,4.72,600.35,1095.17,1,4.5,4.14,-6.57,-7.06,816.97,-0.45,615.88,-1.98,0.69,1,100,0
5n,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C([N+]([O-])=O)C=C5,386.42,10.89,605.51,1102.91,1,4,4.16,-5.84,-6.67,429.39,-0.73,307.34,-2.6,0.81,3,100,0
5o,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(C#N)C=C5,366.44,9.78,605.06,1095.55,1,4.5,4.11,-6.66,-7.06,743.88,-0.51,556.82,-2.05,0.69,1,100,0
5p,O=C1C2=CC=CC=C2C3=C1C(C4=CC=C(O)C=C4)SC(C=CC=C5)=C5N3,357.43,7.82,578.91,1052.14,2,3.75,4.08,-5.32,-6.07,1082.48,-0.32,833.08,-1.77,0.65,3,100,0
5q,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(OC)C=C5,371.45,7.54,603.41,1105.14,1,3.75,4.95,-5.9,-6.46,3500.7,0.16,2967.08,-0.83,0.87,3,100,0
344,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CC(O)=C5,357.43,5.33,580.87,1055.19,2,3.75,4.13,-5.36,-6.07,1175.25,-0.29,912.48,-1.68,0.66,3,100,0
6a,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(N)C=C5,356.44,6.19,587.34,1063.1,2.5,4,3.89,-5.31,-5.9,912.08,-0.4,691.81,-1.91,0.6,3,100,0
5s,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(OCC6=CC=CC=C6)C=C5,447.55,7.35,734.32,1356.14,1,3.75,6.82,-7.94,-8.39,4104.23,0.06,3532.73,0.2,1.46,1,100,1
5t,O=C1C2=CC=CC=C2C3=C1C(C4=CC=C(C(O)=O)C=C4)SC(C=CC=C5)=C5N3,385.44,5.91,604.58,1110.59,2,5,4.14,-5.41,-6.17,101.98,-0.74,82.6,-2.67,0.44,3,87.14,0
5u,O=C1C2=CC=CC=C2C3=C1C(C4=CC=CC=C4C(O)=O)SC(C=CC=C5)=C5N3,385.44,5.44,575.65,1076.51,2,5,4.36,-4.91,-6.17,345.75,-0.2,298.59,-1.53,0.37,3,100,0
5v,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=C(C6=CC=CC=C6)C=C5,417.52,6.34,690.93,1265.1,1,3,6.48,-7.76,-8.07,3498.5,0.11,2955.46,-0.19,1.45,1,100,1
9a,O=C1C2=CC=CC=C2C3=C1C(SCCN3)C4=CC=C(OC)C=C4,323.41,7.79,555.72,989.38,1,4.25,3.29,-3.67,-3.74,744.42,0.5,641.14,-3.51,0.46,3,100,0
9b,O=C1C2=CC=CC=C2C3=C1C(SCCN3)C4=CC=C(Br)C=C4,372.28,7.52,550.33,968.03,1,3.5,3.76,-4.33,-5.04,741.11,0.75,1680.6,-3.58,0.58,3,100,0
9c,O=C1C2=CC=CC=C2C3=C1C(SCCN3)C4=CC=C(C)C=C4,307.41,6.68,554.77,974.93,1,3.5,3.49,-4.07,-3.71,721.94,0.54,617.49,-3.63,0.6,3,100,0
9d,O=C1C2=CC=CC=C2C3=C1C(C4=CC=C(C#N)C=C4)SCCN3,318.39,10.04,561.09,980.89,1,5,2.44,-4.5,-4.35,149.74,-0.19,112.61,-4.78,0.29,3,80.16,0
11a,O=C1C2=CC=CC=C2C3=C1C(C4=CC=CS4)SC(C=CC(C(F)(F)F)=C5)=C5N3,415.45,4.65,608.64,1103.5,1,3,5.75,-7.1,-7.61,3352.76,0.57,10000,-1.18,1.05,1,100,1
11b,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC(C(F)(F)F)=C4)=C4N3)C5=CC=C(Br)C=C5,488.32,5.3,654.63,1188.32,1,3,6.45,-8.11,-9.19,3384.22,0.65,10000,-1.14,1.28,1,100,1
5y,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC=C4)=C4N3)C5=CC=CS5,347.45,7.31,563.87,1011.34,1,3,4.8,-5.79,-6.2,3269.75,0.3,4617.87,-0.95,0.8,3,100,0
7a,O=C1C2=CC=CC=C2C3=C1C(S(C(C=CC=C4)=C4N3)(=O)=O)C5=CC=CC(OC)=C5,403.45,8.78,622.87,1147.97,0,6.25,3.44,-4.59,-5.87,847,-0.53,418.24,-2.07,0.24,3,100,0
11c,O=C1C2=CC=CC=C2C3=C1C(SC(C=CC(C(F)(F)F)=C4)=C4N3)C5=CC=C(OC)C=C5,439.45,4.95,653.2,1202.08,1,3.75,5.97,-7.3,-7.86,3910.48,0.47,10000,-0.96,1.13,1,100,1
13a,O=C1C2=CC=CC=C2C3=C1C(NC(C=CC=C4)=C4N3)C5=CC=C(C)C=C5,338.41,5.61,587.69,1076.84,1,2.5,5.09,-6.07,-6.27,2766.5,0.04,1486.02,-1.08,1.08,3,100,1
13b,O=C1C2=CC=CC=C2C3=C1C(C4=CC=C(C#N)C=C4)NC(C=CC=C5)=C5N3,349.39,10.9,595.72,1075.89,1,4,4,-6.52,-6.91,575.97,-0.69,272.5,-2.22,0.74,1,100,0
13c,O=C1C2=CC=CC=C2C3=C1C(NC(C=CC=C4)=C4N3)C5=CC=C(OC)C=C5,354.41,6.79,593.71,1085.8,1,3.25,4.84,-5.75,-6.31,2764.16,-0.02,1484.66,-0.98,0.91,3,100,0
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Range or recommended value displayed inside parentheses (for 95% of known drugs).,,,,,,,,,,,,,,,,,,
Properties were calculated using Qikprop (Schr�dinger Inc). Predictions are related to drug absorption as oral dosage form.,,,,,,,,,,,,,,,,,,
"For more information please see: QikProp, Schr�dinger New York, NY, 2020. Visit: http://gohom.win/ManualHom/Schrodinger/Schrodinger_2015-2_docs/qikprop/qikprop_user_manual.pdf",,,,,,,,,,,,,,,,,,