Molecule,Molecule name,Atom count,Bond count,Name,GENERIC NAME,TYPE,LogD,basic_pKa,prediction
Nc1nc(NC2CC2)c2ncn(C3CC(CO)C=C3)c2n1,ABACAVIR,21,24,ABACAVIR,ABACAVIR,non-CNS,0.766,,
5.54,,,,,,,,,Yes
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O,ACEBUTOLOL,24,24,ACEBUTOLOL,ACEBUTOLOL,non-CNS,0.455,,
9.35,,,,,,,,,Yes
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,ACECAINIDE,20,20,ACECAINIDE,ACECAINIDE,non-CNS,-0.389,,
9.24,,,,,,,,,Yes
OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,ACECLOFENAC,23,24,ACECLOFENAC,ACECLOFENAC,non-CNS,2.614,,
1.53,,,,,,,,,Yes
COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1,ACEMETACIN,29,31,ACEMETACIN,ACEMETACIN,non-CNS,2.477,,
1.34,,,,,,,,,Yes
CC(=O)CC(C1=C(O)Oc2ccccc2C1=O)c1ccc(cc1)[N+]([O-])=O,ACENOCOUMAROL,26,28,ACENOCOUMAROL,ACENOCOUMAROL,non-CNS,3.133,,
CC(=O)Nc1nnc(s1)S(N)(=O)=O,ACETAZOLAMIDE,13,13,ACETAZOLAMIDE,ACETAZOLAMIDE,CNS,-1.274,,
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,ACETOHEXAMIDE,22,23,ACETOHEXAMIDE,ACETOHEXAMIDE,non-CNS,2.222,,
CC(=O)NO,ACETOHYDROXAMIC ACID,5,4,ACETOHYDROXAMIC ACID,ACETOHYDROXAMIC ACID,non-CNS,-0.823,,
CC(=O)c1ccc2N(CCCN3CCN(CCO)CC3)c3ccccc3Sc2c1,ACETOPHENAZINE,29,32,ACETOPHENAZINE,ACETOPHENAZINE,CNS,0.604,,
9.77,,,,,,,,,Yes
CC(=O)NC(CS)C(O)=O,ACETYLCYSTEINE,10,9,ACETYLCYSTEINE,ACETYLCYSTEINE,non-CNS,-2.052,,
CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C,ACETYLDIGITOXIN,57,64,ACETYLDIGITOXIN,ACETYLDIGITOXIN,non-CNS,3.48,,
COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(O)=O)c(C)c1C,ACITRETIN,24,24,ACITRETIN,ACITRETIN,non-CNS,4.195,,
Nc1ncnc2n(CCOCP(O)(O)=O)cnc12,ADEFOVIR,18,19,ADEFOVIR,ADEFOVIR,non-CNS,-2.725,,
3.87,,,,,,,,,Yes