diff --git "a/OpenMolIns/light/train.csv" "b/OpenMolIns/light/train.csv" --- "a/OpenMolIns/light/train.csv" +++ "b/OpenMolIns/light/train.csv" @@ -13,7 +13,7 @@ BondNum,"There is a molecule consisting of 16 single bonds, 2 double bonds, 3 ro FunctionalGroup,"Please generate a molecule composed of 3 benzene ring groups, 5 amide groups, and 2 halo groups.",Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C[NH+]3CCC(C(=O)N4CCCC4C(=O)Nc4cc(C(=O)NC5CCCCC5)ccc4Cl)CC3)c2)cc1F AddComponent,Please add a hydroxyl to the molecule CCN(CC)C(=O)CNc1nc(C(N)=O)ccc1N.,CCN(CCO)C(=O)CNc1nc(C(N)=O)ccc1N SubComponent,Please substitute a hydroxyl in the molecule CCC(C(=O)[O-])[NH+]1CC(O)CCC1C with a halo.,CCC(C(=O)[O-])[NH+]1CC(Br)CCC1C -DelComponent,Modify the molecule halo by removing a CC(C)Oc1cncc(NCc2c(C(F)(F)F)cnn2C)n1.,CC(C)Oc1cncc(NCc2c(C(F)F)cnn2C)n1 +DelComponent,Modify the molecule CC(C)Oc1cncc(NCc2c(C(F)(F)F)cnn2C)n1 by removing a halo.,CC(C)Oc1cncc(NCc2c(C(F)F)cnn2C)n1 LogP,Modify the molecule N#Cc1cc(NCc2cc(F)ccc2Br)ccc1[N+](=O)[O-] to decrease its LogP value.,ONc1cc(NCc2cc(F)ccc2Br)ccc1[N+](=O)[O-] MR,Modify the molecule Clc1ccc(-c2nnc(NCc3ccco3)c3ccccc23)cc1 to have a higher MR value.,CC(=O)c1ccc(-c2nnc(NCc3ccco3)c3ccccc23)cc1 QED,Modify the molecule C[NH+](CC(=O)NC(C)(C)C)CC(=O)N1CCCCC1 to have a lower QED value.,C[NH+](CC(=O)NC(C)(C)C)C1CCCC1 @@ -31,7 +31,7 @@ BondNum,"The molecule is composed of 17 single bonds, 2 double bonds, 3 rotatabl FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, 1 thioether group, and 1 sulfide group.",O=C(NCCSc1ccccc1)c1cc2c(ccc3ccccc32)o1 AddComponent,Add a benzene ring to the molecule CCc1nnc(SCc2cccc(C)c2)n1N=Cc1ccc(OC(C)(C)C)cc1.,Cc1cccc(CSc2nnc(CCc3ccccc3)n2N=Cc2ccc(OC(C)(C)C)cc2)c1 SubComponent,Substitute a halo in the molecule Cc1nc(C(=O)N2CCCC2(C)c2nc3c(C)cccc3n2C)c(-c2cccc(Cl)c2)s1 with a nitrile.,Cc1nc(C(=O)N2CCCC2(C)c2nc3c(C)cccc3n2C)c(-c2cccc(C#N)c2)s1 -DelComponent,Please remove a CC12Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C1C2NC(=O)c1ccc(C[NH+]2CCCC(O)C2)c(C(F)(F)F)c1 from the molecule hydroxyl.,CC12Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C1C2NC(=O)c1ccc(C[NH+]2CCCCC2)c(C(F)(F)F)c1 +DelComponent,Please remove a hydroxyl from the molecule CC12Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C1C2NC(=O)c1ccc(C[NH+]2CCCC(O)C2)c(C(F)(F)F)c1.,CC12Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C1C2NC(=O)c1ccc(C[NH+]2CCCCC2)c(C(F)(F)F)c1 LogP,Optimize the molecule CC(C)(C)CC(=O)N(Cc1ccc(NC(=O)c2ccccc2)cc1)Cc1cccc(C[NH3+])c1 to have a lower LogP value.,CC(C)(C)CC(=O)N(CC[NH3+])Cc1ccc(NC(=O)c2ccccc2)cc1 MR,Modify the molecule Cc1ccc(-c2cnc3c(C)cn(CC(=O)N(C)C)c3c2)s1 to increase its MR value.,Cc1ccc(-c2cnc3c(C)cn(C(C(=O)N(C)C)c4ccccc4)c3c2)s1 QED,Please optimize the molecule COc1ccc(C2Sc3cc(Cc4cccs4)ccc3N(CC[NH+](C)C)CC2OC(C)=O)cc1 to have a lower QED value.,COc1ccc(C2Sc3cc(Cc4cccs4)ccc3N(CC(O)[NH+](C)C)CC2OC(C)=O)cc1 @@ -49,7 +49,7 @@ BondNum,"The molecule consists of 18 single bonds, 14 rotatable bonds, and 6 aro FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 ester group, and 1 amide group.",CCOC(=O)c1ccc(-c2ccc3c(C(N)=O)c(NC(N)=O)[nH]c3c2)cc1 AddComponent,Please add a carboxyl to the molecule Cc1nn(C(C)C)c(N(C)C(C)(C)CO)c1N.,Cc1nn(C(C)CC(=O)O)c(N(C)C(C)(C)CO)c1N SubComponent,Please substitute a hydroxyl in the molecule CC(C)COc1ccc(C2=C([NH+]3CCCC(CO)C3)C(=O)N(Cc3ccccc3)C2=O)cc1 with a thiol.,CC(C)COc1ccc(C2=C([NH+]3CCCC(CS)C3)C(=O)N(Cc3ccccc3)C2=O)cc1 -DelComponent,Modify the molecule amine by removing a CCCN(CC)c1ccc(N)s1.,CCCN(CC)c1cccs1 +DelComponent,Modify the molecule CCCN(CC)c1ccc(N)s1 by removing a amine.,CCCN(CC)c1cccs1 LogP,Modify the molecule CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CCC(=O)[O-])CC2C(=O)N3)cc1 to decrease its LogP value.,CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CCC(=O)[O-])C(C(=O)O)C2C(=O)N3)cc1 MR,Please optimize the molecule CCCC[NH+](CC)CC(O)c1ccc(C)cc1 to have a higher MR value.,CC(=O)C(C[NH+](CC)CCCC)c1ccc(C)cc1 QED,Please modify the molecule NC(=[NH2+])c1ccc(N2CCC(c3ccccc3)C2)nc1 to increase its QED value.,NCc1ccc(N2CCC(c3ccccc3)C2)nc1 @@ -75,7 +75,7 @@ AtomNum,"The molecule consists of 20 carbon atoms, 1 oxygen atom, and 3 nitrogen BondNum,"The molecule has 11 single bonds, 5 rotatable bonds, and 11 aromatic bonds.",Cn1cnnc1CC[NH2+]C1CC(c2cccc(Br)c2)C1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, and 1 amine group.",CN(C(=O)c1cccc(Nc2nc(=O)c3ccccc3[nH]2)c1)C1CC[NH+](C)CC1 AddComponent,Modify the molecule CC(Oc1nncc2cc(-c3cccc(C(N)=O)c3)ccc12)C(F)(F)F by adding a hydroxyl.,CC(Oc1nncc2cc(-c3cc(O)cc(C(N)=O)c3)ccc12)C(F)(F)F -SubComponent,Substitute a Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(Cl)cc2)c1 in the molecule halo with a hydroxyl.,Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(O)cc2)c1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(O)cc2)c1 DelComponent,Please remove a amine from the molecule CCCCCNc1nc(NCC)nc(N(C)C)n1.,CCCCCc1nc(NCC)nc(N(C)C)n1 LogP,Optimize the molecule CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC to have a higher LogP value.,CCn1c(Cc2ccc(OC)cc2)nnc1Sc1sc(C(=O)N(C)C)c(C)c1C(=O)OC MR,Optimize the molecule NC(=O)C=C1CN=C(c2ccccc2Cl)c2cc(CCl)ccc2N1 to have a lower MR value.,NC(=O)C=C1CN=C(Cl)c2cc(CCl)ccc2N1 @@ -93,8 +93,8 @@ AtomNum,"The molecule has 16 carbon atoms, 5 nitrogen atoms, 1 sulfur atom, and BondNum,"The molecule has 16 single bonds, 1 double bond, 3 rotatable bonds, and 6 aromatic bonds.",COc1cccc(OC)c1C(=O)N1C(C)CC2C[NH2+]CC21 FunctionalGroup,The molecule has and 1 amide group.,CCN(CCn1cccn1)c1ncccc1C(=O)N(C)C AddComponent,Modify the molecule CC1CC[NH+](C(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c2cccs2)CC1 by adding a hydroxyl.,CC1CC[NH+](C(CNC(=O)CN(CO)S(=O)(=O)c2ccc(Cl)cc2)c2cccs2)CC1 -SubComponent,Modify the molecule hydroxyl by substituting a CC(C[NH+](C)CC1(O)CCOCC1)C(N)=[NH+]O with a thiol.,CC(C[NH+](C)CC1(S)CCOCC1)C(N)=[NH+]O -DelComponent,Modify the molecule amide by removing a COC(=O)c1ccc(NC(=O)C(C)=C(C)C(=O)[O-])cc1.,COC(=O)c1ccc(C(C)(C)C(=O)[O-])cc1 +SubComponent,Modify the molecule CC(C[NH+](C)CC1(O)CCOCC1)C(N)=[NH+]O by substituting a hydroxyl with a thiol.,CC(C[NH+](C)CC1(S)CCOCC1)C(N)=[NH+]O +DelComponent,Modify the molecule COC(=O)c1ccc(NC(=O)C(C)=C(C)C(=O)[O-])cc1 by removing a amide.,COC(=O)c1ccc(C(C)(C)C(=O)[O-])cc1 LogP,Please optimize the molecule Cc1ccccc1CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)N(C(=O)CCC(=O)[O-])C(C(=O)NC(CC(C)C)C(=O)NC=CCCB(O)O)C1CCCCC1 to have a lower LogP value.,Cc1ccccc1CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])C(C(=O)[O-])C(=O)O)C(=O)N(C(=O)CCC(=O)[O-])C(C(=O)NC(CC(C)C)C(=O)NC=CCCB(O)O)C1CCCCC1 MR,Modify the molecule COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)C[NH+](CCc1ccccc1OC)CO3 to have a lower MR value.,COCC[NH+]1COc2ccc3c(C)c(CC(=O)OC)c(=O)oc3c2C1 QED,Modify the molecule Cc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1I to have a higher QED value.,Cc1ccc(C(=O)NC(=S)NC(=O)N2CCCCC2)cc1I @@ -103,7 +103,7 @@ BondNum,"The molecule is composed of 6 single bonds, 1 triple bond, 2 rotatable FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 ester group.",C=C(C)C(=O)OCCOc1cccc(N(CC)CC)c1 AddComponent,Add a hydroxyl to the molecule CC(CNC(=O)c1c[nH]c2cc(N)ccc12)[NH+](C)C.,CC(CNC(=O)c1c[nH]c2cc(N)cc(O)c12)[NH+](C)C SubComponent,Substitute a halo in the molecule Cc1nc(Cl)c(NCC2CC[NH+](C(C)C)C2)nc1C with a thiol.,Cc1nc(S)c(NCC2CC[NH+](C(C)C)C2)nc1C -DelComponent,Remove a Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)nnc12 from the molecule amine.,Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(S(=O)(=O)c4ccccc4)c3)nnc12 +DelComponent,Remove a amine from the molecule Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)nnc12.,Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(S(=O)(=O)c4ccccc4)c3)nnc12 LogP,Please modify the molecule COC1(C(C)(C)O)CCC(=O)C2(CCCCO2)O1 to increase its LogP value.,COC1(C(C)C)CCC(=O)C2(CCCCO2)O1 MR,Modify the molecule CCN(CC(F)(F)F)C(=O)c1c(C)[nH]c(C(=O)[O-])c1C to decrease its MR value.,CCN(CC(F)F)C(=O)c1c(C)[nH]c(C(=O)[O-])c1C QED,Please modify the molecule CC[NH+](CC)Cc1cc(C(N)=S)ccc1F to decrease its QED value.,CC[NH+](CC)Cc1cccc(C(N)=S)c1 @@ -120,7 +120,7 @@ AtomNum,"Please generate a molecule consisting 20 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule composed of 16 single bonds, 2 double bonds, 10 rotatable bonds, and 24 aromatic bonds.",COC(=O)c1cc(Cc2ccc(Oc3ccc(Cc4ccc(OC)c(C(=O)OC)c4)cc3)cc2)ccc1OC FunctionalGroup,"There is a molecule consisting of 2 ester groups, and 1 sulfide group.",COC(=O)c1sccc1OCC(=O)OC(C)(C)C AddComponent,Modify the molecule CCCC=CCCCCCCCCCCCCCCOC1C(CO)OCC(O)C1O by adding a thiol.,CCCC=CCCCCCCCCCCCCCCOC1(S)C(CO)OCC(O)C1O -SubComponent,Please substitute a CCN(CC)C(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1 in the molecule halo with a nitrile.,CCN(CC)C(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)C#N)n2N)c1 +SubComponent,Please substitute a halo in the molecule CCN(CC)C(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1 with a nitrile.,CCN(CC)C(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)C#N)n2N)c1 DelComponent,Modify the molecule Cc1cc(Br)cc(NC(=O)C(C)(C)CCl)c1 by removing a halo.,Cc1cc(Br)cc(NC(=O)C(C)(C)C)c1 LogP,Optimize the molecule COc1ccc(C(Oc2ccccn2)C(F)(F)I)cc1 to have a lower LogP value.,COc1ccc(C(Oc2ccccn2)C(O)(F)I)cc1 MR,Modify the molecule N=Cc1cc(Nc2ncnc3[nH]ncc23)ccc1N to increase its MR value.,N=Cc1cc(Nc2nc(O)nc3[nH]ncc23)ccc1N @@ -130,7 +130,7 @@ BondNum,"There is a molecule with 16 single bonds, 2 double bonds, 7 rotatable b FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 halo group.",CCCN(C)c1ccc(C[NH2+]CC(C)C)c(Br)c1 AddComponent,Add a benzene ring to the molecule CCOc1ccc(Oc2cc(CNC(=O)C(NC(=O)c3ccccc3)c3ccccc3)ccn2)cc1.,CCOc1ccc(Oc2cc(CNC(=O)C(NC(=O)c3ccccc3-c3ccccc3)c3ccccc3)ccn2)cc1 SubComponent,Substitute a hydroxyl in the molecule OCC(COc1ccc2c(c1)CCC2)([NH2+]C1CC1)C1CC1 with a halo.,FCC(COc1ccc2c(c1)CCC2)([NH2+]C1CC1)C1CC1 -DelComponent,Please remove a CC(C)(C)C(=Cc1ccc(Cl)cc1)C(=O)C(=Cc1ccc(Cl)cc1)C(C)(C)C from the molecule halo.,CC(C)(C)C(=Cc1ccccc1)C(=O)C(=Cc1ccc(Cl)cc1)C(C)(C)C +DelComponent,Please remove a halo from the molecule CC(C)(C)C(=Cc1ccc(Cl)cc1)C(=O)C(=Cc1ccc(Cl)cc1)C(C)(C)C.,CC(C)(C)C(=Cc1ccccc1)C(=O)C(=Cc1ccc(Cl)cc1)C(C)(C)C LogP,Please modify the molecule Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2C)CC1 to decrease its LogP value.,Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1NC(=O)C1CCCN1C(=O)C1(O)CC[NH+](C(C)C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2C)CC1 MR,Optimize the molecule COc1cccc(-n2nc(Cc3c(Cl)cccc3Cl)c(=O)n(CC([NH3+])c3ccccc3)c2=O)c1F to have a higher MR value.,COc1cccc(-n2nc(Cc3c(Cl)cccc3NO)c(=O)n(CC([NH3+])c3ccccc3)c2=O)c1F QED,Please modify the molecule CCCCn1c(N)c(N(C(=O)CN(CC#N)C2CC2)C2CCCC2)c(=O)[nH]c1=O to decrease its QED value.,CCCCn1c(N)c(N(C(=O)CN(CO)C2CC2)C2CCCC2)c(=O)[nH]c1=O @@ -138,7 +138,7 @@ AtomNum,"Please generate a molecule with 25 carbon atoms, 3 oxygen atoms, and 1 BondNum,"There is a molecule consisting of 14 single bonds, 4 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",CC(=O)Nc1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cc1 FunctionalGroup,The molecule consists of and 3 halo groups.,CCCC1CCCCN1C[B-](F)(F)F AddComponent,Add a benzene ring to the molecule C[NH+](C)C1(c2ccccc2)CC=C(c2[nH]c3ccccc3c2CCc2ccncc2)CC1.,C[NH+](C)C1(c2ccccc2-c2ccccc2)CC=C(c2[nH]c3ccccc3c2CCc2ccncc2)CC1 -SubComponent,Modify the molecule hydroxyl by substituting a OB(O)c1c(F)cc(F)cc1F with a nitrile.,N#CB(O)c1c(F)cc(F)cc1F +SubComponent,Modify the molecule OB(O)c1c(F)cc(F)cc1F by substituting a hydroxyl with a nitrile.,N#CB(O)c1c(F)cc(F)cc1F DelComponent,Remove a amine from the molecule COc1cc(N)c(NN2C(C)CCCC2C)cc1OC.,COc1cc(N)c(N2C(C)CCCC2C)cc1OC LogP,Modify the molecule COc1cc(OCC(=O)NCCOc2ccc3ccccc3c2)ccc1[N+](=O)[O-] to decrease its LogP value.,COc1(O[O-])cc(OCC(=O)NCCOc2ccc3ccccc3c2)cc-1 MR,Please optimize the molecule CN(Cc1nccn1C(F)F)C(=O)COc1ccc(Cl)cc1 to have a higher MR value.,CN(Cc1nccn1C(F)C#N)C(=O)COc1ccc(Cl)cc1 @@ -147,7 +147,7 @@ AtomNum,"Please generate a molecule composed of 24 carbon atoms, 2 oxygen atoms, BondNum,"The molecule contains 7 single bonds, 1 double bond, 1 rotatable bond, and 6 aromatic bonds.",CC(C)C1C=Nc2ccccc2C1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, 1 nitro group, and 1 halo group.",[NH3+]C1CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])C1 AddComponent,Add a benzene ring to the molecule O=C([O-])c1ccc(C(=O)[O-])c(NC(=O)c2ccc(CC(=O)c3ccccc3)cc2)c1.,O=C([O-])c1ccc(C(=O)[O-])c(NC(=O)c2ccc(CC(=O)c3ccccc3)cc2-c2ccccc2)c1 -SubComponent,Modify the molecule hydroxyl by substituting a CC1C[NH+](Cc2ccnc(Cl)c2)CC1O with a nitrile.,CC1C[NH+](Cc2ccnc(Cl)c2)CC1C#N +SubComponent,Modify the molecule CC1C[NH+](Cc2ccnc(Cl)c2)CC1O by substituting a hydroxyl with a nitrile.,CC1C[NH+](Cc2ccnc(Cl)c2)CC1C#N DelComponent,Remove a halo from the molecule COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3Cl)cc2)c1.,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)cc2)c1 LogP,Please modify the molecule CCCC(C(=O)OC)C(O)C1CCCCC1 to increase its LogP value.,CCCC(CC1CCCCC1)C(=O)OC MR,Optimize the molecule N#CC(CN)Cc1cnn2ccoc12 to have a lower MR value.,NCC(Cc1cnn2ccoc12)NO @@ -157,7 +157,7 @@ BondNum,"The molecule contains 13 single bonds, 1 double bond, and 4 rotatable b FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, and 4 amide groups.",Cc1ccc(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccccc3C(N)=O)CC2)c(C)c1 AddComponent,Add a amine to the molecule COC(=O)C(C)C[NH+](Cc1cccc(C(=O)[O-])c1)C1CC1.,COC(=O)C(C)C[NH+](Cc1cccc(C(=O)[O-])c1)C1CC1N SubComponent,Please substitute a halo in the molecule Nc1ccc(NC(=O)CCOc2ccccc2)c(Br)c1 with a carboxyl.,Nc1ccc(NC(=O)CCOc2ccccc2)c(C(=O)[OH])c1 -DelComponent,Modify the molecule amide by removing a Cc1ccc2nc(NC(=O)COC3CCCC(C)C3)sc2c1.,Cc1ccc2nc(OC3CCCC(C)C3)sc2c1 +DelComponent,Modify the molecule Cc1ccc2nc(NC(=O)COC3CCCC(C)C3)sc2c1 by removing a amide.,Cc1ccc2nc(OC3CCCC(C)C3)sc2c1 LogP,Please optimize the molecule CCC(CS(=O)c1ccc2ccccc2c1)NC to have a higher LogP value.,CCC(C)CS(=O)c1ccc2ccccc2c1 MR,Please modify the molecule O=C(CN(CC1CCCO1)S(=O)(=O)C=Cc1ccccc1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O to increase its MR value.,CC(=O)c1ccc(CN(Cc2coc3ccccc3c2=O)C(=O)CN(CC2CCCO2)S(=O)(=O)C=Cc2ccccc2)cc1 QED,Optimize the molecule CCCCCCCCCCCCCCCCn1cccc1C=O to have a higher QED value.,CCCCCCCCC(O)CCCCCCCn1cccc1C=O @@ -165,7 +165,7 @@ AtomNum,"The molecule contains 14 carbon atoms, 2 oxygen atoms, and 3 nitrogen a BondNum,"The molecule is composed of 9 single bonds, 2 rotatable bonds, and 11 aromatic bonds.",C[NH+]1Cc2sccc2C(Oc2cccc(F)c2)C1 FunctionalGroup,"There is a molecule consisting of 3 amide groups, and 1 halo group.",O=C(CC1NC(=O)c2ccccc2NC1=O)NCCn1ccc2cc(Br)ccc21 AddComponent,Please add a aldehyde to the molecule CC(C)(C)c1ccc(-c2nnc(-c3ccc(Oc4ccc(N(c5ccc(Oc6ccc(-c7nnc(-c8ccc(C(C)(C)C)cc8)o7)cc6)cc5)c5ccc(Oc6ccc(-c7nnc(-c8ccc(C(C)(C)C)cc8)o7)cc6)cc5)cc4)cc3)o2)cc1.,CC(C)(C)c1ccc(-c2nnc(-c3ccc(Oc4ccc(N(c5ccc(Oc6ccc(-c7nnc(-c8ccc(C(C)(C)C)cc8)o7)cc6)cc5)c5ccc(Oc6ccc(-c7nnc(-c8ccc(C(C)(C)C)cc8)o7)c(CC=O)c6)cc5)cc4)cc3)o2)cc1 -SubComponent,Modify the molecule hydroxyl by substituting a Cc1cscc1C(=O)NCc1cccc(CO)c1 with a nitro.,Cc1cscc1C(=O)NCc1cccc(CNO)c1 +SubComponent,Modify the molecule Cc1cscc1C(=O)NCc1cccc(CO)c1 by substituting a hydroxyl with a nitro.,Cc1cscc1C(=O)NCc1cccc(CNO)c1 DelComponent,Remove a hydroxyl from the molecule NS(=O)(=O)OCC1CC(Nc2cc(NC3CCc4ccccc43)nc(=O)[nH]2)CC1O.,NS(=O)(=O)OCC1CCC(Nc2cc(NC3CCc4ccccc43)nc(=O)[nH]2)C1 LogP,Modify the molecule O=[N+]([O-])c1cccnc1NN=Cc1ccc2c(ccn2Cc2cccc(F)c2)c1 to have a lower LogP value.,N#Cc1cccc(Cn2ccc3cc(C=NNc4ncccc4[N+](=O)[O-])ccc32)c1 MR,Modify the molecule CCC1(C#N)CCS(=O)(=O)CC1O to have a higher MR value.,CCC1(S)CCS(=O)(=O)CC1O @@ -175,7 +175,7 @@ BondNum,"The molecule is composed of 21 single bonds, 1 double bond, 9 rotatable FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 2 nitro groups.",O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1 AddComponent,Please add a benzene ring to the molecule CS(=O)(=O)c1ccccc1[NH+]=C(N)N1CCCc2ccccc21.,CS(=O)(=O)c1cccc(-c2ccccc2)c1[NH+]=C(N)N1CCCc2ccccc21 SubComponent,Substitute a halo in the molecule CC(C)(C)C(=O)N1CC2(CC[NH+](Cc3ccccc3-c3ccccc3)CC2)c2cc(F)ccc21 with a carboxyl.,CC(C)(C)C(=O)N1CC2(CC[NH+](Cc3ccccc3-c3ccccc3)CC2)c2cc(C(=O)[OH])ccc21 -DelComponent,Modify the molecule halo by removing a C=CC1CC1(CC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OCC[NH+]4CCOCC4)ccc23)C2CCC(C(C)(C)OC)C(=O)N12)C(=O)NS(=O)(=O)C1CC1.,C=CC1CC1(CC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3cc(OCC[NH+]4CCOCC4)ccc23)C2CCC(C(C)(C)OC)C(=O)N12)C(=O)NS(=O)(=O)C1CC1 +DelComponent,Modify the molecule C=CC1CC1(CC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OCC[NH+]4CCOCC4)ccc23)C2CCC(C(C)(C)OC)C(=O)N12)C(=O)NS(=O)(=O)C1CC1 by removing a halo.,C=CC1CC1(CC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3cc(OCC[NH+]4CCOCC4)ccc23)C2CCC(C(C)(C)OC)C(=O)N12)C(=O)NS(=O)(=O)C1CC1 LogP,Modify the molecule COC1(C(=O)Nc2cccc(-c3nnnn3C)c2)CC[NH2+]CC1 to have a lower LogP value.,COC1(C(=O)Nc2cc(-c3nnnn3C)ccc2O)CC[NH2+]CC1 MR,Modify the molecule CCC(C)Nc1cc(F)cc(C(=O)[O-])c1 to increase its MR value.,CC(CCO)Nc1cc(F)cc(C(=O)[O-])c1 QED,Please optimize the molecule CC(C)C(NC(=O)CSc1nnnn1C1CCCC1)c1nc(-c2ccncc2)no1 to have a higher QED value.,CC(C)C(Sc1nnnn1C1CCCC1)c1nc(-c2ccncc2)no1 @@ -192,8 +192,8 @@ AtomNum,"There is a molecule composed of 13 carbon atoms, 3 nitrogen atoms, and BondNum,"There is a molecule composed of 15 single bonds, 7 rotatable bonds, and 63 aromatic bonds.",c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cc(N4c5ccccc5Sc5ccccc54)cc(N4c5ccccc5Sc5ccccc54)c3)cc2)cc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amide group.",CCOCC(=O)N(CC)c1ccc(C[NH3+])cc1 AddComponent,Please add a hydroxyl to the molecule CC1(C)COC(C=C(Nc2ccccc2)c2ccccc2)=N1.,CC1(C)COC(C=C(Nc2ccccc2)c2cccc(O)c2)=N1 -SubComponent,Substitute a O=C1NCC2(CN(C(=O)Cc3ccc(Cl)cc3)C2)O1 in the molecule halo with a nitro.,ONc1ccc(CC(=O)N2CC3(CNC(=O)O3)C2)cc1 -DelComponent,Please remove a CC(C)c1cccc(Oc2ccc(CBr)cc2[N+](=O)[O-])c1 from the molecule halo.,Cc1ccc(Oc2cccc(C(C)C)c2)c([N+](=O)[O-])c1 +SubComponent,Substitute a halo in the molecule with a nitro.,ONc1ccc(CC(=O)N2CC3(CNC(=O)O3)C2)cc1 +DelComponent,Please remove a halo from the molecule CC(C)c1cccc(Oc2ccc(CBr)cc2[N+](=O)[O-])c1.,Cc1ccc(Oc2cccc(C(C)C)c2)c([N+](=O)[O-])c1 LogP,Please optimize the molecule CCC[NH2+]C(CCc1ccsc1)c1cc(C)oc1C to have a lower LogP value.,CCC[NH2+]C(CCc1ccsc1O)c1cc(C)oc1C MR,Optimize the molecule CC1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)C1(c2ccccc2)CCCC1 to have a higher MR value.,CC1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)C1(c2ccccc2)CCC(C(=O)O)C1 QED,Please modify the molecule Cc1nc2sc(C(c3ccc(Br)cc3F)[NH+]3CCCCC3)c(O)n2n1 to increase its QED value.,Cc1nc2sc(C(c3ccc(Br)cc3)[NH+]3CCCCC3)c(O)n2n1 @@ -201,8 +201,8 @@ AtomNum,"Please generate a molecule composed of 30 carbon atoms, 6 oxygen atoms, BondNum,"There is a molecule composed of 7 single bonds, 1 double bond, 2 rotatable bonds, and 16 aromatic bonds.",O=C(Nc1ccc2c(c1)CCN2)c1cnn2ccncc12 FunctionalGroup,There is a molecule with and 1 benzene ring group.,CCCCCCCC[NH2+]C1CCCCC1c1ccccc1 AddComponent,Add a benzene ring to the molecule CCOc1ccc(OCC)c(NC(=O)c2cccc(N)c2)c1.,CCOc1ccc(OC(C)c2ccccc2)cc1NC(=O)c1cccc(N)c1 -SubComponent,Please substitute a Cc1ccc(O)cc1C12CC(=O)NC(=O)N(C)CCC1(O)C1C(C[NH+]1CCF)C2 in the molecule halo with a nitrile.,Cc1ccc(O)cc1C12CC(=O)NC(=O)N(C)CCC1(O)C1C(C[NH+]1CCC#N)C2 -DelComponent,Remove a CC=Cc1c(N)ncnc1NN from the molecule amine.,CC=Cc1c(N)ncnc1N +SubComponent,Please substitute a halo in the molecule Cc1ccc(O)cc1C12CC(=O)NC(=O)N(C)CCC1(O)C1C(C[NH+]1CCF)C2 with a nitrile.,Cc1ccc(O)cc1C12CC(=O)NC(=O)N(C)CCC1(O)C1C(C[NH+]1CCC#N)C2 +DelComponent,Remove a amine from the molecule CC=Cc1c(N)ncnc1NN.,CC=Cc1c(N)ncnc1N LogP,Modify the molecule Cc1cnc(N(C)Cc2ccno2)nc1N(C)C to have a lower LogP value.,Cc1c(N)nc(N(C)Cc2ccno2)nc1N(C)C MR,Modify the molecule CN(Cc1ccc(O)cc1)C(=O)C1CCC[NH+](Cc2ccccc2)C1 to decrease its MR value.,CN(Cc1ccccc1)C(=O)C1CCC[NH+](Cc2ccccc2)C1 QED,Optimize the molecule CCCCCCCC[NH2+]CCC1([NH2+]C)CCCCC1 to have a lower QED value.,CCCCCCCC[NH2+]CCC1([NH2+]C)CCCC(CC=O)C1 @@ -210,7 +210,7 @@ AtomNum,"Please generate a molecule composed of 16 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule consisting 15 single bonds, 4 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",CCOC(=O)COc1c(I)cc(C=NN=C2C(=O)Nc3ccccc32)cc1OC FunctionalGroup,"The molecule consists of 2 benzene ring groups, and 3 amide groups.",Cc1cc(C)cc(C(=O)NCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1 AddComponent,Add a hydroxyl to the molecule COCCn1c(C[NH3+])nnc1C1CC([NH3+])C1.,COCCn1c(C[NH3+])nnc1C1CC([NH3+])C1O -SubComponent,Modify the molecule hydroxyl by substituting a CCc1cc(C)cc(C(C)CC)c1O with a nitrile.,CCc1cc(C)cc(C(C)CC)c1C#N +SubComponent,Modify the molecule CCc1cc(C)cc(C(C)CC)c1O by substituting a hydroxyl with a nitrile.,CCc1cc(C)cc(C(C)CC)c1C#N DelComponent,Modify the molecule O=[N+]([O-])c1ccc(NCCO)c(NCc2noc(C3CC3)n2)c1 by removing a benzene ring.,O=[N+]([O-])N(Cc1noc(C2CC2)n1)NCCO LogP,Modify the molecule CCC1(C(=O)OOc2ccc(Cl)c(F)c2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21 to have a higher LogP value.,CCC1(C(=O)OOc2ccc(Cl)c(F)c2)CCC(C#N)n2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21 MR,Modify the molecule CC1C[NH2+]CC(NC(=O)c2ccc(O)c(O)c2)C1 to increase its MR value.,CC(=O)c1ccc(C(=O)NC2C[NH2+]CC(C)C2)cc1O @@ -219,7 +219,7 @@ AtomNum,"The molecule has 22 carbon atoms, 3 oxygen atoms, 5 nitrogen atoms, and BondNum,"Please generate a molecule consisting 9 single bonds, 1 double bond, 3 rotatable bonds, and 6 aromatic bonds.",CN(c1ccc(SC(=O)[O-])nc1)[Si](C)(C)C FunctionalGroup,"The molecule is composed of 1 ester group, and 1 sulfoxide group.",CC(C)OC(=O)CS(=O)C(C)(C)C AddComponent,Modify the molecule C#CCCCNc1ccnc(Cl)c1[N+](=O)[O-] by adding a hydroxyl.,C#CCCC(O)Nc1ccnc(Cl)c1[N+](=O)[O-] -SubComponent,Please substitute a CCS(=O)(=O)CCCOC(=O)c1c(N)cccc1Cl in the molecule halo with a nitrile.,CCS(=O)(=O)CCCOC(=O)c1c(N)cccc1C#N +SubComponent,Please substitute a halo in the molecule CCS(=O)(=O)CCCOC(=O)c1c(N)cccc1Cl with a nitrile.,CCS(=O)(=O)CCCOC(=O)c1c(N)cccc1C#N DelComponent,Remove a amine from the molecule C[NH+](Cc1cccc2c1NCC2)CC1CCCOC1.,C[NH+](Cc1cccc2c1CC2)CC1CCCOC1 LogP,Please modify the molecule CCC(CC)N(CCBr)c1ccc(C(F)(F)F)cc1F to decrease its LogP value.,CCC(CC)N(CCBr)c1ccc(C(F)F)cc1F MR,Optimize the molecule CCOC(=O)CC1([NH2+]Cc2ccc(OCC3CC3)cc2)CC1 to have a lower MR value.,CCOC(=O)CC1([NH2+]COCC2CC2)CC1 @@ -229,7 +229,7 @@ BondNum,"There is a molecule with 16 single bonds, 1 double bond, 3 rotatable bo FunctionalGroup,"The molecule has 2 ester groups, and 1 sulfone group.",CC(C)OC(=O)C1C2CC(C1C(=O)OC(C)C)C(S(=O)(=O)[O-])C2 AddComponent,Modify the molecule Cn1nc(-c2ccc(Cl)s2)c(-c2cccs2)c1N by adding a thiol.,Cn1nc(-c2ccc(Cl)s2)c(-c2ccc(S)s2)c1N SubComponent,Substitute a halo in the molecule Fc1cc(F)c(CN2CC[NH2+]CC2)c2c1CCO2 with a aldehyde.,CC(=O)c1cc(F)c(CN2CC[NH2+]CC2)c2c1CCO2 -DelComponent,Please remove a CNC(=O)c1ccccc1C(=O)NCCCn1c(=O)c(C)cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3[NH3+])C2O[Si](C)(C)C(C)(C)C)c1=O from the molecule amide.,Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3[NH3+])C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)c2(C)cccc-2)c1=O +DelComponent,Please remove a amide from the molecule CNC(=O)c1ccccc1C(=O)NCCCn1c(=O)c(C)cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3[NH3+])C2O[Si](C)(C)C(C)(C)C)c1=O.,Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3[NH3+])C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)c2(C)cccc-2)c1=O LogP,Please modify the molecule COC(=O)C1c2ccsc2CCN1C(=O)c1ccccc1I to decrease its LogP value.,COC(=O)C1c2ccsc2CCN1C(=O)I MR,Please optimize the molecule CCCCCCC(CCCCCCCCCCC(=O)C1(O)OC(CO)C(O)C(O)C1[NH3+])Oc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-] to have a higher MR value.,CCCCCCC(CCCCCCCCCCC(=O)C1(O)OC(CO)C(O)C(O)C1[NH3+])Oc1ccc(N=[N+]=[N-])cc1[SH]=O QED,Please modify the molecule NC(=[NH+]O)c1ccnc(OCc2ccc(Br)cc2)n1 to decrease its QED value.,NC(=[NH+]O)c1ccnc(OCc2ccccc2)n1 @@ -238,7 +238,7 @@ BondNum,"Please generate a molecule with 18 single bonds, 1 double bond, 3 rotat FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amine group, 1 halo group, and 1 sulfide group.",Cc1[nH]cnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1 AddComponent,Add a benzene ring to the molecule Nn1c(C2CC2)nc2cc(F)ccc21.,Nn1c(C2(c3ccccc3)CC2)nc2cc(F)ccc21 SubComponent,Substitute a halo in the molecule CC1CC(C)CC(Oc2ccc(Br)cc2C(C)[NH3+])C1 with a nitro.,CC1CC(C)CC(Oc2ccc(NO)cc2C(C)[NH3+])C1 -DelComponent,Modify the molecule halo by removing a Cc1nn(C)c(NC(=O)C(C)[NH3+])c1Br.,Cc1cc(NC(=O)C(C)[NH3+])n(C)n1 +DelComponent,Modify the molecule Cc1nn(C)c(NC(=O)C(C)[NH3+])c1Br by removing a halo.,Cc1cc(NC(=O)C(C)[NH3+])n(C)n1 LogP,Modify the molecule CCC(C)C(=O)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1 to increase its LogP value.,CCC(C)C(=O)Nc1nnc(CCNC(=O)c2cc(Br)cc(-c3ccccc3)c2)s1 MR,Please modify the molecule CCOC(=O)C[N+]1=C(CN(C)Cc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C to decrease its MR value.,CCOC(=O)C[N+]1=C(CN(C)C)N=C2C1C(=O)N(C)C(=O)N2C QED,Optimize the molecule Cc1cc(=O)n(-c2nc(-c3ccccc3)cc(-c3cccnc3)n2)[nH]1 to have a higher QED value.,Cc1cc(=O)n(-c2nccc(-c3cccnc3)n2)[nH]1 @@ -246,7 +246,7 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, and 1 oxygen atom.", BondNum,"Please generate a molecule consisting 35 single bonds, 5 double bonds, 10 rotatable bonds, and 18 aromatic bonds.",Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2C)CC1 FunctionalGroup,There is a molecule composed of and 2 benzene ring groups.,O=C(NC1CCN(c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccco1 AddComponent,Modify the molecule Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)NCCC(=O)Nc4c(C)cc(Br)cc4C)CC3)c2)c(F)c1 by adding a benzene ring.,Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)NCCC(=O)Nc4c(C)cc(Br)cc4Cc4ccccc4)CC3)c2)c(F)c1 -SubComponent,Please substitute a Clc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(Cl)ccc1N=3 in the molecule halo with a thiol.,Sc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(Cl)ccc1N=3 +SubComponent,Please substitute a halo in the molecule Clc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(Cl)ccc1N=3 with a thiol.,Sc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(Cl)ccc1N=3 DelComponent,Remove a halo from the molecule O=C(NC(c1ccccc1)c1ccccc1)c1cccc(OCc2ccccc2Cl)c1.,O=C(NC(c1ccccc1)c1ccccc1)c1cccc(OCc2ccccc2)c1 LogP,Modify the molecule O=C([O-])C1CCN(C(=O)c2ccccc2O)CC1C(=O)[O-] to have a lower LogP value.,O=C([OH])c1ccccc1C(=O)N1CCC(C(=O)[O-])C(C(=O)[O-])C1 MR,Modify the molecule CC(=O)N(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(N)cc1 to increase its MR value.,CC(=O)N(C(=O)Nc1cccc(C(F)(F)S)c1)c1ccc(N)cc1 @@ -255,8 +255,8 @@ AtomNum,"Please generate a molecule with 13 carbon atoms, 3 oxygen atoms, and 1 BondNum,"The molecule is composed of 12 single bonds, 3 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)[O-])cc1 FunctionalGroup,Please generate a molecule with and 1 halo group.,CCC(C)[NH+](CC)CC1(CBr)CCCCC1 AddComponent,Please add a carboxyl to the molecule Fc1ccc(OCCON=Cc2cccs2)cc1.,O=C(O)c1cc(F)ccc1OCCON=Cc1cccs1 -SubComponent,Modify the molecule halo by substituting a CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 with a carboxyl.,CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(c4cccc(C(=O)[OH])c4)CC3)cc12 -DelComponent,Modify the molecule amide by removing a CCn1c(=O)n(CCC(=O)NCC(=O)NCc2ccccc2)c2ccccc21.,CCn1c(=O)n(CCC(=O)NCc2ccccc2)c2ccccc21 +SubComponent,Modify the molecule CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 by substituting a halo with a carboxyl.,CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(c4cccc(C(=O)[OH])c4)CC3)cc12 +DelComponent,Modify the molecule CCn1c(=O)n(CCC(=O)NCC(=O)NCc2ccccc2)c2ccccc21 by removing a amide.,CCn1c(=O)n(CCC(=O)NCc2ccccc2)c2ccccc21 LogP,Optimize the molecule CCc1ccc(Cl)c(CC)c1NC(=O)c1ccccc1OC(F)F to have a lower LogP value.,CCc1ccc(S)c(CC)c1NC(=O)c1ccccc1OC(F)F MR,Please optimize the molecule Cc1nc(NCc2nccs2)ccc1Br to have a lower MR value.,Cc1cccc(NCc2nccs2)n1 QED,Optimize the molecule CCc1c(C)[nH]c(CSC)nc1=S to have a lower QED value.,CSCc1nc(=S)c(C(C)O)c(C)[nH]1 @@ -265,7 +265,7 @@ BondNum,"The molecule contains 31 single bonds, 5 double bonds, 13 rotatable bon FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 hydroxyl group, 1 amine group, and 1 sulfone group.",CCCOc1ccc(S(=O)(=O)NCC(O)c2ccc(N(C)C)cc2)cc1 AddComponent,Add a hydroxyl to the molecule CCCCCCCCCCC(=O)Nc1nc2ccccc2s1.,O=C(CCCCCCCCCCO)Nc1nc2ccccc2s1 SubComponent,Substitute a halo in the molecule CC(=O)NC1CCN(c2cc(Nc3nc(C(=O)Nc4c(C)cccc4Cl)cs3)nc(C)n2)C1 with a thiol.,CC(=O)NC1CCN(c2cc(Nc3nc(C(=O)Nc4c(C)cccc4S)cs3)nc(C)n2)C1 -DelComponent,Modify the molecule hydroxyl by removing a BC(CCC1C(O)CC(OC)C1CC=CCCCC(=O)[O-])OC.,BC(CCC1CCC(OC)C1CC=CCCCC(=O)[O-])OC +DelComponent,Modify the molecule BC(CCC1C(O)CC(OC)C1CC=CCCCC(=O)[O-])OC by removing a hydroxyl.,BC(CCC1CCC(OC)C1CC=CCCCC(=O)[O-])OC LogP,Please modify the molecule CNc1cc[nH+]cc1C(=O)N1CCCC(C)(OC)C1 to increase its LogP value.,COC1(C)CCCN(C(=O)c2c[nH+]ccc2NCc2ccccc2)C1 MR,Please modify the molecule N#Cc1ccc(-c2cnnc(NCc3cc(-c4ccccn4)n[nH]3)n2)c(C(F)(F)F)c1 to decrease its MR value.,FC(F)(F)c1ccccc1-c1cnnc(NCc2cc(-c3ccccn3)n[nH]2)n1 QED,Modify the molecule NC(=O)C1CC(C2CC2)CC[NH2+]1 to have a lower QED value.,C1CC(C2CC2)C[NH2+]1 @@ -273,8 +273,8 @@ AtomNum,"There is a molecule with 28 carbon atoms, 3 oxygen atoms, and 2 nitroge BondNum,"The molecule is composed of 17 single bonds, 1 double bond, 1 triple bond, and 3 rotatable bonds.",CCC(C)(C)C(=O)OC1CC2CC(C#N)C(C2)C1 FunctionalGroup,The molecule consists of and 1 amine group.,CCN(CC)c1cc(OC)nc(N)n1 AddComponent,Modify the molecule O=C([O-])CC1CS(=O)(=O)CCN1CCc1ccsc1 by adding a benzene ring.,O=C([O-])CC1CS(=O)(=O)CCN1CC(c1ccccc1)c1ccsc1 -SubComponent,Substitute a CCCCC(=O)c1cc(Cl)cc(Br)c1 in the molecule halo with a thiol.,CCCCC(=O)c1cc(S)cc(Br)c1 -DelComponent,Modify the molecule halo by removing a COC1CCC(N(C)C(=O)C[NH2+]CC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1.,COC1CCC(N(C)C(=O)C[NH2+]CC2CCC(CNC(=O)c3cc(C(F)F)cc(C(F)(F)F)c3)CC2)CC1 +SubComponent,Substitute a halo in the molecule with a thiol.,CCCCC(=O)c1cc(S)cc(Br)c1 +DelComponent,Modify the molecule COC1CCC(N(C)C(=O)C[NH2+]CC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 by removing a halo.,COC1CCC(N(C)C(=O)C[NH2+]CC2CCC(CNC(=O)c3cc(C(F)F)cc(C(F)(F)F)c3)CC2)CC1 LogP,Please optimize the molecule OCc1cc(Br)cc2cc(I)sc12 to have a higher LogP value.,Cc1cc(Br)cc2cc(I)sc12 MR,Modify the molecule Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)c2ccc(Cl)cc2)cc1 to have a higher MR value.,CC(=O)c1ccc(C(=O)Cc2c(-c3ccc(C)cc3)nc3ccc(C)cn23)cc1 QED,Modify the molecule O=C(NN=Cc1ccc(OCc2ccc3ccccc3c2)cc1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 to have a lower QED value.,O=C(NN=Cc1ccc(OCc2ccc3ccccc3c2)cc1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)c1 @@ -282,7 +282,7 @@ AtomNum,"The molecule has 19 carbon atoms, 3 oxygen atoms, 2 nitrogen atoms, and BondNum,"The molecule has 15 single bonds, 2 double bonds, 8 rotatable bonds, and 10 aromatic bonds.",CC[NH2+]CCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 FunctionalGroup,Please generate a molecule consisting and 1 amide group.,COCCOCC1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)CC1 AddComponent,Modify the molecule C[NH2+]C(c1ccc(OC)cc1Br)C1CCCO1 by adding a amine.,C[NH2+]C(c1ccc(OC)cc1Br)C1(N)CCCO1 -SubComponent,Modify the molecule halo by substituting a CN(CCc1ccncc1)C(=O)c1cnc(Nc2ccc(F)c(F)c2)nc1 with a aldehyde.,CC(=O)c1ccc(Nc2ncc(C(=O)N(C)CCc3ccncc3)cn2)cc1F +SubComponent,Modify the molecule CN(CCc1ccncc1)C(=O)c1cnc(Nc2ccc(F)c(F)c2)nc1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(Nc2ncc(C(=O)N(C)CCc3ccncc3)cn2)cc1F DelComponent,Please remove a benzene ring from the molecule C=C(C)C([NH2+]C)c1ccc(I)cc1.,C=C(C)C(I)[NH2+]C LogP,Optimize the molecule CNC(=O)c1cccn2nc(CC#N)cc12 to have a higher LogP value.,CNC(=O)c1c(-c2ccccc2)ccn2nc(CC#N)cc12 MR,Please modify the molecule CC(C)C(=O)Nc1ccc(CNC(=O)N2CCCCC([NH+]3CCCC3)C2)cc1 to increase its MR value.,CC(C)(C(=O)Nc1ccc(CNC(=O)N2CCCCC([NH+]3CCCC3)C2)cc1)c1ccccc1 @@ -292,7 +292,7 @@ BondNum,"The molecule consists of 14 single bonds, 3 double bonds, 6 rotatable b FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, and 1 halo group.",CCC(CC)(NC(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1 AddComponent,Add a carboxyl to the molecule COCCOc1ccccc1NC(=O)N(C)CC1CCCO1.,COCCOc1ccccc1NC(=O)N(C)CC1CC(C(=O)O)CO1 SubComponent,Substitute a halo in the molecule Fc1ccc(N2CCCC([NH2+]C3CCCC3)C2)c(F)c1 with a thiol.,Fc1cc(S)ccc1N1CCCC([NH2+]C2CCCC2)C1 -DelComponent,Remove a O=C(NCCC1=CCCC1)c1cc(I)ccc1Br from the molecule halo.,O=C(NCCC1=CCCC1)c1ccccc1Br +DelComponent,Remove a halo from the molecule O=C(NCCC1=CCCC1)c1cc(I)ccc1Br.,O=C(NCCC1=CCCC1)c1ccccc1Br LogP,Modify the molecule NC(=O)C(NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1 to have a higher LogP value.,NC(=O)C1(c2ccccc2)CCCN(C2=NS(=O)(=O)c3ccccc32)C1 MR,Please optimize the molecule CC(C)NC(=O)C(C)[NH2+]CC(=O)Nc1c(Cl)cccc1Cl to have a lower MR value.,CC(C)(C)[NH2+]CC(=O)Nc1c(Cl)cccc1Cl QED,Please modify the molecule CCOc1cc(C)nc(-c2ccccc2)n1 to decrease its QED value.,CCOc1cc(C)ncn1 @@ -301,7 +301,7 @@ BondNum,"There is a molecule with 15 single bonds, 3 double bonds, 4 rotatable b FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,CCOc1cc(C)c(CNC(=O)OC)cc1C AddComponent,Modify the molecule CCn1c(CNC(=O)NC2CC(=O)N(C3CC3)C2)nc2ccccc21 by adding a hydroxyl.,CCn1c(C(O)NC(=O)NC2CC(=O)N(C3CC3)C2)nc2ccccc21 SubComponent,Modify the molecule COCC(C)(C)C12OOC1(c1cccc(O)c1)OCC2(C)C by substituting a hydroxyl with a thiol.,COCC(C)(C)C12OOC1(c1cccc(S)c1)OCC2(C)C -DelComponent,Please remove a O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 from the molecule benzene ring.,O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1Cl +DelComponent,Please remove a benzene ring from the molecule O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.,O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1Cl LogP,Modify the molecule O=C(C1=C([NH+]2CCc3ccccc3C2)C(c2ccccc2)N(Cc2ccccc2)c2cc[nH+]cc21)C1=C([NH+]2CCc3ccccc3C2)C(c2ccccc2)N(Cc2ccccc2)c2cc[nH+]cc21 to have a lower LogP value.,CN1c2cc[nH+]cc2C(C(=O)C2=C([NH+]3CCc4ccccc4C3)C(c3ccccc3)N(Cc3ccccc3)c3cc[nH+]cc32)=C([NH+]2CCc3ccccc3C2)C1c1ccccc1 MR,Optimize the molecule CC1C[NH+](CCC(O)C[NH3+])C(C)CO1 to have a lower MR value.,CC1C[NH+](CCCC[NH3+])C(C)CO1 QED,Modify the molecule Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)NCc3ccco3)c2C)c1 to have a lower QED value.,Cc1cc(C)cc(-n2c(C)cc(C=C(O)C(=O)NCc3ccco3)c2C)c1 @@ -309,8 +309,8 @@ AtomNum,"There is a molecule consisting of 12 carbon atoms, 5 oxygen atoms, and BondNum,"The molecule has 25 single bonds, 6 double bonds, 9 rotatable bonds, and 16 aromatic bonds.",C=C(C(=O)NS(=O)(=O)c1cccc2cc[nH]c12)N(C(=O)C1CN(C(=O)OC(C)(C)C)CC1CCc1ccccc1)C1CC1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, and 1 ketone group.",COc1ccc(-c2cc(C(C)=O)n(-c3ccccc3)n2)cc1 AddComponent,Add a carboxyl to the molecule OC1C[NH+](C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3F)CC2)C1.,O=C(O)c1ccc(CNc2ncc(F)c(NCC3CCC([NH+]4CC(O)C4)CC3)n2)c(OC(F)(F)F)c1 -SubComponent,Modify the molecule halo by substituting a O=C(Nc1ccccc1NCC(F)(F)F)c1ccon1 with a hydroxyl.,O=C(Nc1ccccc1NCC(O)(F)F)c1ccon1 -DelComponent,Please remove a COc1cc(C(=O)OC(C)C(=O)NCc2ccco2)ccc1OC(C)C from the molecule amide.,COc1cc(C(=O)OC(C)c2ccco2)ccc1OC(C)C +SubComponent,Modify the molecule O=C(Nc1ccccc1NCC(F)(F)F)c1ccon1 by substituting a halo with a hydroxyl.,O=C(Nc1ccccc1NCC(O)(F)F)c1ccon1 +DelComponent,Please remove a amide from the molecule COc1cc(C(=O)OC(C)C(=O)NCc2ccco2)ccc1OC(C)C.,COc1cc(C(=O)OC(C)c2ccco2)ccc1OC(C)C LogP,Modify the molecule CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1[N+](=O)[O-] to have a higher LogP value.,O=C(Nc1ccccc1OCCc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-] MR,Modify the molecule COc1cccc(C(=O)NCC2(c3ccsc3)CCCC2)c1 to increase its MR value.,COc1cccc(C(=O)NCC2(c3ccsc3)CCC(O)C2)c1 QED,Optimize the molecule CN(CC1CC(O)C1)c1ccccc1C(N)=[NH2+] to have a lower QED value.,CN(CC1CC(S)C1)c1ccccc1C(N)=[NH2+] @@ -318,7 +318,7 @@ AtomNum,"The molecule contains 42 carbon atoms, and 1 nitrogen atom.",Cc1ccc2c(c BondNum,"The molecule contains 10 single bonds, 2 double bonds, 1 rotatable bond, and 6 aromatic bonds.",O=C1CC=C(c2ccc3c(c2)OCO3)CC1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 5 halo groups.",CC1(C)N=C(c2cc(Cl)cc(Cl)c2)OC1(Br)C(Br)Br AddComponent,Modify the molecule CC(C)(C)OC(=O)N1CCC([NH+]2CCC(CO)CC2)CC1 by adding a benzene ring.,CC(C)(Cc1ccccc1)OC(=O)N1CCC([NH+]2CCC(CO)CC2)CC1 -SubComponent,Modify the molecule halo by substituting a CCCCOCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F with a nitro.,CCCCOCCOC(F)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +SubComponent,Modify the molecule CCCCOCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F by substituting a halo with a nitro.,CCCCOCCOC(F)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F DelComponent,Remove a halo from the molecule CCc1cc(OCC=C(Br)Br)cc(Cl)c1OCCCCBr.,CCc1cc(OCC=C(Br)Br)ccc1OCCCCBr LogP,Modify the molecule COc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1 to have a lower LogP value.,COc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)c(O)c1 MR,Modify the molecule Cc1c(C(=O)NCC(C)Br)cccc1[N+](=O)[O-] to decrease its MR value.,Cc1c(C(=O)NCC(C)O)cccc1[N+](=O)[O-] @@ -327,7 +327,7 @@ AtomNum,"The molecule is composed of 29 carbon atoms, 7 oxygen atoms, and 3 nitr BondNum,"The molecule is composed of 8 single bonds, 1 double bond, 6 rotatable bonds, and 26 aromatic bonds.",O=C(NCc1ccc(Br)s1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1 FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 sulfide group.",CC(C)(C)c1ccc(-c2cc(CC[NH3+])cs2)cc1 AddComponent,Modify the molecule CC1(C(=O)[O-])CCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)C1 by adding a benzene ring.,CC1(C(=O)[O-])CCN(C(=O)C2CCCN(S(=O)(=O)Cc3cccc(-c4ccccc4)c3)C2)C1 -SubComponent,Substitute a CC(C)CN(c1nc(Cl)nc2[nH]ncc12)C(C)C in the molecule halo with a aldehyde.,CC(=O)c1nc(N(CC(C)C)C(C)C)c2cn[nH]c2n1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1nc(N(CC(C)C)C(C)C)c2cn[nH]c2n1 DelComponent,Remove a halo from the molecule O=C1CC(c2ccc(Cl)cc2Cl)c2c(c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc23)O1.,O=C1CC(c2ccccc2Cl)c2c(c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc23)O1 LogP,Please optimize the molecule C#CC(NN)c1ccc(Br)cc1Cl to have a lower LogP value.,C#CC(NN)c1ccc(NO)cc1Cl MR,Please optimize the molecule CCCCN(C1CC1)C(C[NH3+])c1ccc(C)c(Cl)c1 to have a higher MR value.,CCCCN(C1CC1)C(C[NH3+])c1ccc(C)c(NO)c1 @@ -336,8 +336,8 @@ AtomNum,"There is a molecule with 10 carbon atoms, 5 nitrogen atoms, and 3 fluor BondNum,"Please generate a molecule with 12 single bonds, 1 double bond, 3 rotatable bonds, and 12 aromatic bonds.",O=C(NCc1ccc(F)cc1Cl)OC1CCOc2ncccc21 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amine group, 1 halo group, and 1 sulfone group.",CCC(C)NS(=O)(=O)c1cc(OC)c(OC)cc1F AddComponent,Add a benzene ring to the molecule C[NH+](C)CCCNS(=O)(=O)Cc1cccc(Cl)c1.,C[NH+](C)CCCNS(=O)(=O)Cc1ccc(-c2ccccc2)c(Cl)c1 -SubComponent,Please substitute a O=C(N1CCC[NH+](CCOCCO)CC1)C12CC3CC(CC(C3)C1)C2 in the molecule hydroxyl with a aldehyde.,CC(=O)CCOCC[NH+]1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 -DelComponent,Modify the molecule benzene ring by removing a COC(=O)NC(C(=O)N1CC(F)CC1C1=[NH+]C(=O)C2C=C(c3ccc(-c4ccc(-c5c[nH+]c(C6CC(F)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCCC3)C4)C=CC2=N1)C(C)C.,COC(=O)NC(C(=O)N1CC(F)CC1C1=[NH+]C(=O)C2C=C(c3ccc(-c4c[nH+]c(C5CC(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3CC3(CCCCC3)C4)C=CC2=N1)C(C)C +SubComponent,Please substitute a hydroxyl in the molecule O=C(N1CCC[NH+](CCOCCO)CC1)C12CC3CC(CC(C3)C1)C2 with a aldehyde.,CC(=O)CCOCC[NH+]1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 +DelComponent,Modify the molecule COC(=O)NC(C(=O)N1CC(F)CC1C1=[NH+]C(=O)C2C=C(c3ccc(-c4ccc(-c5c[nH+]c(C6CC(F)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCCC3)C4)C=CC2=N1)C(C)C by removing a benzene ring.,COC(=O)NC(C(=O)N1CC(F)CC1C1=[NH+]C(=O)C2C=C(c3ccc(-c4c[nH+]c(C5CC(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3CC3(CCCCC3)C4)C=CC2=N1)C(C)C LogP,Optimize the molecule O=CC(=O)Nc1cccc(Cl)c1Cl to have a lower LogP value.,O=CC(=O)N(Cl)Cl MR,Optimize the molecule COc1cc(NC2=[NH+]CCN2)c(Br)cc1Br to have a lower MR value.,COc1cc(C2=[NH+]CCN2)c(Br)cc1Br QED,Modify the molecule CC[NH2+]CC(C(C)C)N(C)Cc1csc(C)n1 to have a higher QED value.,CC[NH2+]CC(C(C)C)N(C)Cc1nc(C)sc1-c1ccccc1 @@ -354,7 +354,7 @@ AtomNum,"The molecule is composed of 8 carbon atoms, 2 oxygen atoms, and 3 nitro BondNum,"The molecule is composed of 11 single bonds, and 1 triple bond.",CC1(C#N)CCCNC12CC2 FunctionalGroup,Please generate a molecule with and 1 benzene ring group.,CC(C)([NH2+]Cc1nc(Cc2ccccc2)no1)C1CC1 AddComponent,Modify the molecule CCCCN(C)c1ccc(C(=O)NC(C)(C[NH3+])C(C)C)cc1 by adding a hydroxyl.,CCC(O)CN(C)c1ccc(C(=O)NC(C)(C[NH3+])C(C)C)cc1 -SubComponent,Modify the molecule halo by substituting a COC(=O)c1cc(Cl)ccc1NC(c1cccs1)C(C)C with a hydroxyl.,COC(=O)c1cc(O)ccc1NC(c1cccs1)C(C)C +SubComponent,Modify the molecule COC(=O)c1cc(Cl)ccc1NC(c1cccs1)C(C)C by substituting a halo with a hydroxyl.,COC(=O)c1cc(O)ccc1NC(c1cccs1)C(C)C DelComponent,Please remove a amide from the molecule CCC[NH2+]C1CCCN(C(=O)c2c(C)cc(C)cc2C)C1.,CCC[NH2+]C1CCCc2(C)cc(C)cc(C)C12 LogP,Modify the molecule CSCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1 to have a higher LogP value.,CSCC1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1 MR,Modify the molecule C[NH+]=C(NCCC[NH+]1CCN(c2ncccn2)CC1)NCCSc1ccccc1 to have a lower MR value.,C[NH+]=C(NCCS)NCCC[NH+]1CCN(c2ncccn2)CC1 @@ -364,7 +364,7 @@ BondNum,"The molecule consists of 19 single bonds, 1 double bond, 12 rotatable b FunctionalGroup,"The molecule contains 1 amide group, and 1 amine group.",Cc1nn(C)cc1C(=O)N1Cc2ccccc2NCCC2CCC(C1)[NH+]2C(C)C AddComponent,Modify the molecule CC(=O)c1csc(N2C3CCC2CC3)n1 by adding a benzene ring.,CC(=O)c1csc(N2C3CCC2C(c2ccccc2)C3)n1 SubComponent,Substitute a halo in the molecule CCc1ccccc1-c1cccc(C(C(N)=O)c2c(Cl)cccc2Cl)n1 with a carboxyl.,CCc1ccccc1-c1cccc(C(C(N)=O)c2c(Cl)cccc2C(=O)[OH])n1 -DelComponent,Remove a CCOC(=O)C(C#N)=Cc1ccc(OC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(OCC)c1 from the molecule nitrile.,CCOC(=O)C=Cc1ccc(OC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(OCC)c1 +DelComponent,Remove a nitrile from the molecule CCOC(=O)C(C#N)=Cc1ccc(OC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(OCC)c1.,CCOC(=O)C=Cc1ccc(OC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(OCC)c1 LogP,Optimize the molecule C[NH+](CC(=O)NC(=O)NCC(F)(F)F)Cc1ccccc1Br to have a lower LogP value.,C[NH+](CC(=O)NC(=O)NCC(F)F)Cc1ccccc1Br MR,Optimize the molecule CCOc1ccccc1C(=O)N1CCC(N2C(=O)CNC2=O)CC1 to have a higher MR value.,CCOc1cc(C(=O)O)ccc1C(=O)N1CCC(N2C(=O)CNC2=O)CC1 QED,Modify the molecule COc1nc(Cl)ncc1Nc1ccccc1 to decrease its QED value.,COc1ncncc1Nc1ccccc1 @@ -372,7 +372,7 @@ AtomNum,"The molecule contains 12 carbon atoms, 2 oxygen atoms, 1 nitrogen atom, BondNum,"Please generate a molecule composed of 17 single bonds, 1 double bond, and 4 rotatable bonds.",C[NH2+]C(C)(CN1CCN2CCCC2C1)C(N)=O FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 hydroxyl group, 1 nitro group, and 1 halo group.",CC(C)n1c(CO)nnc1-c1cc(Cl)cc([N+](=O)[O-])c1 AddComponent,Please add a carboxyl to the molecule CCN(CC)C(N)=[NH+]CC(C)(C)C1CCCC1.,CCN(CC)C(N)=[NH+]CC(C)(C)C1CCCC1C(=O)O -SubComponent,Modify the molecule nitrile by substituting a Cc1cccc(OCCC(C#N)c2cccc(N(C)C)c2)c1 with a thiol.,Cc1cccc(OCCC(S)c2cccc(N(C)C)c2)c1 +SubComponent,Modify the molecule Cc1cccc(OCCC(C#N)c2cccc(N(C)C)c2)c1 by substituting a nitrile with a thiol.,Cc1cccc(OCCC(S)c2cccc(N(C)C)c2)c1 DelComponent,Modify the molecule CC(C)CC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)[O-] by removing a amine.,CC(C)CC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC(N)N)C(=O)NCC(=O)[O-] LogP,Optimize the molecule O=C(NC1CCCC[NH2+]C1)c1cc(Cl)cc(Cl)c1 to have a lower LogP value.,O=C(NC1C[NH2+]CCCC1S)c1cc(Cl)cc(Cl)c1 MR,Modify the molecule CCC[NH2+]C(COC)Cn1cc(-c2ccccc2)cn1 to have a higher MR value.,COCC(Cn1cc(-c2ccccc2)cn1)[NH2+]CC(C)CC=O @@ -381,7 +381,7 @@ AtomNum,"There is a molecule with 13 carbon atoms, 4 nitrogen atoms, and 2 fluor BondNum,"The molecule consists of 11 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",Cc1ccc(-c2cc(C(=O)NCC3(O)CCC3)on2)cc1 FunctionalGroup,"The molecule has 1 amide group, and 1 amine group.",CCC(C(=O)[O-])N1C(=O)C(C)(C)Cc2ccc(N)cc21 AddComponent,Modify the molecule COc1ccccc1OCCNC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1 by adding a amine.,COc1ccccc1OC(N)CNC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1 -SubComponent,Substitute a CCOC(=O)C1CCN(C(=O)Cc2csc3nc(C)c(-c4cc(C)n(-c5ccccc5Cl)n4)c(=O)n23)CC1 in the molecule halo with a aldehyde.,CC(=O)c1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)N4CCC(C(=O)OCC)CC4)n3c2=O)cc1C +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)N4CCC(C(=O)OCC)CC4)n3c2=O)cc1C DelComponent,Modify the molecule CCCCOc1cc(C(=O)CI)cc(OCCCC)c1OCCCC by removing a halo.,CCCCOc1cc(C(C)=O)cc(OCCCC)c1OCCCC LogP,Modify the molecule Cc1cc(C)cc(CC2(CBr)CC3CC3C2)c1 to decrease its LogP value.,Cc1cc(C)cc(CC2(C)CC3CC3C2)c1 MR,Please optimize the molecule O=C([O-])C(=O)CCCCCOc1ccc(-c2ccccc2)cc1 to have a lower MR value.,O=C([O-])C(=O)CCCCCOc1ccccc1 @@ -390,8 +390,8 @@ AtomNum,"Please generate a molecule composed of 15 carbon atoms, 4 oxygen atoms, BondNum,"There is a molecule consisting of 11 single bonds, 3 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",CCN(C(=O)CN(c1c(F)cccc1F)S(C)(=O)=O)c1ccccc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 aldehyde group, and 1 halo group.",COc1cc(Cl)cc(C=O)c1OCCC1CCCC[NH+]1C AddComponent,Modify the molecule CCc1nc(-c2ccoc2C)nc2c1C[NH2+]C2 by adding a hydroxyl.,CCc1nc(-c2ccoc2C)nc2c1C[NH2+]C2O -SubComponent,Modify the molecule hydroxyl by substituting a C=CC(=CCCCC1(CO)CC[NH2+]CC1)C[NH3+] with a nitrile.,C=CC(=CCCCC1(CC#N)CC[NH2+]CC1)C[NH3+] -DelComponent,Modify the molecule hydroxyl by removing a C=CCC(CCCC)(CC(=C)O)OC(=O)C(C)(CC(C)C)C(C)C.,C=CCC(CC=C)(CCCC)OC(=O)C(C)(CC(C)C)C(C)C +SubComponent,Modify the molecule C=CC(=CCCCC1(CO)CC[NH2+]CC1)C[NH3+] by substituting a hydroxyl with a nitrile.,C=CC(=CCCCC1(CC#N)CC[NH2+]CC1)C[NH3+] +DelComponent,Modify the molecule C=CCC(CCCC)(CC(=C)O)OC(=O)C(C)(CC(C)C)C(C)C by removing a hydroxyl.,C=CCC(CC=C)(CCCC)OC(=O)C(C)(CC(C)C)C(C)C LogP,Modify the molecule O=C([O-])c1ccn2c(-c3ccccc3)nc(Cl)c2c1 to decrease its LogP value.,O=C([O-])c1ccn2c(-c3ccccc3)nc(C(=O)[OH])c2c1 MR,Modify the molecule NNc1ccncc1C(=O)Nc1cc(Cl)ccc1F to increase its MR value.,NNc1c(O)cncc1C(=O)Nc1cc(Cl)ccc1F QED,Please optimize the molecule Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(C(F)(F)F)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)n1 to have a lower QED value.,Cc1cc(C)c(F)c(SC2=C(Nc3ccc(C(F)(F)F)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)n1 @@ -409,7 +409,7 @@ BondNum,"There is a molecule composed of 10 single bonds, 3 double bonds, 8 rota FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amine group, and 1 halo group.",COc1cc(Nc2[nH]cnc(=O)c2Cl)cc(OC)c1 AddComponent,Modify the molecule CCOC(=O)c1cccc2nc(N)n(C)c12 by adding a hydroxyl.,Cn1c(N)nc2cccc(C(=O)OCCO)c21 SubComponent,Modify the molecule Cc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1 by substituting a halo with a carboxyl.,Cc1cc(C(=O)[OH])ccc1OCn1ccc(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1 -DelComponent,Please remove a CC(C)C(=O)Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)c2[nH]1 from the molecule amide.,CCc1nc(=O)c2ncn(C3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)c2[nH]1 +DelComponent,Please remove a amide from the molecule CC(C)C(=O)Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)c2[nH]1.,CCc1nc(=O)c2ncn(C3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)c2[nH]1 LogP,Modify the molecule CC(C)[NH2+]Cc1ccc(Cl)cc1-c1cc(F)cc(F)c1 to have a lower LogP value.,CC(C)[NH2+]Cc1ccc(C(=O)[OH])cc1-c1cc(F)cc(F)c1 MR,Please modify the molecule COCCN(CCOC)C(=O)N1CC[NH+](Cc2ccccc2)CC1 to increase its MR value.,COCCN(CCOC)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 QED,Please modify the molecule CC1C[NH2+]CCN1C(=O)NCC1CC(F)(F)C1 to decrease its QED value.,CC1C[NH2+]CCN1C(=O)NCC1CC(F)C1 @@ -427,7 +427,7 @@ BondNum,"Please generate a molecule composed of 12 single bonds, 1 double bond, FunctionalGroup,"The molecule contains 1 benzene ring group, 2 amide groups, and 1 amine group.",CC(C)CC(=O)NC(=S)Nc1ccc(C(=O)NC(C)C)cc1 AddComponent,Modify the molecule COc1ccc2c(c1)C(c1cccs1)c1ccccc1O2 by adding a benzene ring.,COc1ccc2c(c1)C(c1ccc(-c3ccccc3)s1)c1ccccc1O2 SubComponent,Please substitute a halo in the molecule O=c1c2c(C(F)(F)F)cccc2oc2ccc3ccc(C(F)(F)F)cc3c12 with a aldehyde.,CC(=O)C(F)(F)c1cccc2oc3ccc4ccc(C(F)(F)F)cc4c3c(=O)c12 -DelComponent,Remove a Cc1cnc(N2C(=O)C(C)SC2c2ccc(F)cc2)s1 from the molecule halo.,Cc1cnc(N2C(=O)C(C)SC2c2ccccc2)s1 +DelComponent,Remove a halo from the molecule Cc1cnc(N2C(=O)C(C)SC2c2ccc(F)cc2)s1.,Cc1cnc(N2C(=O)C(C)SC2c2ccccc2)s1 LogP,Optimize the molecule Brc1cnc2nc(CNc3nc4ccccc4o3)[nH]c2c1 to have a lower LogP value.,O=C([OH])c1cnc2nc(CNc3nc4ccccc4o3)[nH]c2c1 MR,Modify the molecule COc1ccc(C2=NN(C3=[NH+]C(=O)CS3)C(c3cc4ccccc4nc3Cl)C2)cc1 to have a lower MR value.,COc1ccc(C2=NN(CS)C(c3cc4ccccc4nc3Cl)C2)cc1 QED,Please optimize the molecule O=C(NCCOc1ccc(Cl)cn1)C1CCS(=O)(=O)C1 to have a lower QED value.,CC(=O)c1ccc(OCCNC(=O)C2CCS(=O)(=O)C2)nc1 @@ -436,7 +436,7 @@ BondNum,"Please generate a molecule composed of 9 single bonds, 2 double bonds, FunctionalGroup,Please generate a molecule consisting and 1 amide group.,CN1Cc2c(NC(=O)N3CCOC4(CCC4)C3)cccc2C1=O AddComponent,Add a amine to the molecule CCCCCCN(OC1C(OP(OCCC#N)N(C(C)C)C(C)C)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC1n1ccc(=O)[nH]c1=O)C(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.,COc1ccc(C(OCC2OC(n3ccc(=O)[nH]c3=O)C(ON(CCCCC(C)N)C(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)C2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 SubComponent,Please substitute a hydroxyl in the molecule Cc1ccc(O)c(C(=O)Nc2ccc(C(=O)[O-])cc2C)c1 with a halo.,Cc1ccc(Cl)c(C(=O)Nc2ccc(C(=O)[O-])cc2C)c1 -DelComponent,Remove a COc1cc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc(OC)c1 from the molecule benzene ring.,COc1cc(NC(=O)NC(C)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc(OC)c1 +DelComponent,Remove a benzene ring from the molecule COc1cc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc(OC)c1.,COc1cc(NC(=O)NC(C)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc(OC)c1 LogP,Please modify the molecule Cc1ccc(C(=O)NC2(CBr)CCC(C)CC2)c(Cl)c1 to decrease its LogP value.,Cc1ccc(C(=O)NC2(CNO)CCC(C)CC2)c(Cl)c1 MR,Modify the molecule CC(C)(C)C(=O)OCC1OC(Oc2ccc(CCC(=O)OCc3ccccc3)cc2)C(O)C(OC(=O)C(C)(C)C)C1O to have a lower MR value.,CC(C)(C)C(=O)OCC1OC(Oc2ccc(CCC(=O)OCc3ccccc3)cc2)CC(OC(=O)C(C)(C)C)C1O QED,Please modify the molecule [NH3+]CCn1cnc(C(=O)NCC2(O)CCC2)c1 to increase its QED value.,[NH3+]CCn1cnc(C(=O)NCC2CCC2)c1 @@ -445,7 +445,7 @@ BondNum,"Please generate a molecule with 11 single bonds, 3 double bonds, 8 rota FunctionalGroup,"Please generate a molecule composed of 2 amine groups, and 1 sulfide group.",COC1(C(NN)c2ccc(C)s2)CCC(C)(C)CC1 AddComponent,Please add a benzene ring to the molecule Cc1cccc(NC(N)=[NH+]CCC(=O)N2CCCCC2)c1.,NC(Nc1cccc(Cc2ccccc2)c1)=[NH+]CCC(=O)N1CCCCC1 SubComponent,Substitute a halo in the molecule CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O with a thiol.,CC(C(=O)NC(C)(C)C)N(Cc1ccc(S)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O -DelComponent,Modify the molecule halo by removing a Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)nc1.,Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)nc1 +DelComponent,Modify the molecule Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 by removing a halo.,Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)nc1 LogP,Please modify the molecule CCC(C)C(CC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1nc2ccccc2[nH]1 to increase its LogP value.,CCC(C)C(CC(=O)c1cc2cccc(S)c2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1nc2ccccc2[nH]1 MR,Modify the molecule CCOc1cc(C=C2NC(=O)N(Cc3cccc(C)c3)C2=O)c(Br)cc1OCc1cccc(C)c1 to decrease its MR value.,CCOc1cc(C=C2NC(=O)N(Cc3cccc(C)c3)C2=O)c(NO)cc1OCc1cccc(C)c1 QED,Optimize the molecule CC1CN(C(=O)CCCc2cccs2)CCO1 to have a lower QED value.,CC1CC(CCc2cccs2)CO1 @@ -463,7 +463,7 @@ BondNum,"The molecule has 5 single bonds, 1 double bond, 2 rotatable bonds, and FunctionalGroup,The molecule consists of and 4 halo groups.,Cc1nc(F)cc(F)c1C(F)F AddComponent,Please add a benzene ring to the molecule Nc1ccc(C(=O)Nc2ccc(F)c(Br)c2)cc1Cl.,Nc1c(Cl)cc(C(=O)Nc2ccc(F)c(Br)c2)cc1-c1ccccc1 SubComponent,Modify the molecule CNc1ccc(S(=O)(=O)N2CCSCC2C)c([N+](=O)[O-])c1 by substituting a nitro with a thiol.,CNc1ccc(S(=O)(=O)N2CCSCC2C)c([SH]=O)c1 -DelComponent,Please remove a C=C(C)COc1cc(C(C)=O)c2c(=O)c(C)c(-c3ccccc3)oc2c1 from the molecule benzene ring.,C=C(C)COc1cc(C(C)=O)c2c(=O)c(C)coc2c1 +DelComponent,Please remove a benzene ring from the molecule C=C(C)COc1cc(C(C)=O)c2c(=O)c(C)c(-c3ccccc3)oc2c1.,C=C(C)COc1cc(C(C)=O)c2c(=O)c(C)coc2c1 LogP,Modify the molecule CCC(CC)(c1ccc(CNCCS(C)(=O)=O)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 to have a lower LogP value.,CCC(CC)(COCC(=O)C(C)(C)C)c1ccc(CNCCS(C)(=O)=O)c(C)c1 MR,Modify the molecule COCC1CCCN(C(C[NH3+])c2ccc(F)cc2Br)C1 to have a higher MR value.,COCC1CCCN(C(C[NH3+])c2ccc(NO)cc2Br)C1 QED,Modify the molecule O=C(N1CCC(O)(c2ccccc2CO)C1)C1(c2ccc(Cl)cc2)CC1 to have a higher QED value.,N#Cc1ccc(C2(C(=O)N3CCC(O)(c4ccccc4CO)C3)CC2)cc1 @@ -480,8 +480,8 @@ AtomNum,"There is a molecule with 18 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"The molecule contains 11 single bonds, 7 rotatable bonds, and 6 aromatic bonds.",CCNc1nc(Cl)nc(NCCOC(C)C)n1 FunctionalGroup,"The molecule is composed of 2 hydroxyl groups, and 2 ester groups.",CCCCCC(C)CCOC(=O)CCC1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2C(C(=O)OC)C(O)=c6c5C)C(CC)C4C)c(=C(C)O)c3C)C1C AddComponent,Add a carboxyl to the molecule Cc1ncc(Br)cc1N1CCN(C)S1(=O)=O.,Cc1ncc(Br)cc1N1CCN(CC(=O)O)S1(=O)=O -SubComponent,Modify the molecule halo by substituting a CCCC(Br)CNC(=O)C(CC)CC with a nitro.,CCCC(CNC(=O)C(CC)CC)NO -DelComponent,Remove a COc1ccc2[nH]cc(CC(=O)NC3(CO)CCCC3)c2c1 from the molecule amide.,COc1ccc2[nH]cc(C3(CO)CCCC3)c2c1 +SubComponent,Modify the molecule CCCC(Br)CNC(=O)C(CC)CC by substituting a halo with a nitro.,CCCC(CNC(=O)C(CC)CC)NO +DelComponent,Remove a amide from the molecule COc1ccc2[nH]cc(CC(=O)NC3(CO)CCCC3)c2c1.,COc1ccc2[nH]cc(C3(CO)CCCC3)c2c1 LogP,Optimize the molecule C[NH+]=C(NCc1ccccc1-n1nc(C)cc1C)NCC1C[NH+](CC(C)C)CCO1 to have a lower LogP value.,C[NH+]=C(NCC1C[NH+](CC(C)C)CCO1)NCn1nc(C)cc1C MR,Please optimize the molecule CCOCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(F)cc3)C2c2ccc([N+](=O)[O-])o2)cc1 to have a higher MR value.,CCOCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccccc3)C2c2ccc([N+](=O)[O-])o2)cc1 QED,Modify the molecule C=CCC1C=C(F)C=CCn2c(c[nH+]c2SCc2ccc(S(N)(=O)=O)cc2Cl)C1(C)c1cc(Cl)c(OC)c(Cl)c1 to have a lower QED value.,C=CCC1C=C(F)C=CCn2c(c[nH+]c2SCc2ccc([SH](=O)=O)cc2Cl)C1(C)c1cc(Cl)c(OC)c(Cl)c1 @@ -498,7 +498,7 @@ AtomNum,"The molecule contains 21 carbon atoms, 1 oxygen atom, and 3 nitrogen at BondNum,"There is a molecule composed of 9 single bonds, 3 rotatable bonds, and 11 aromatic bonds.",Cc1cc(Br)c(NCc2c(C)nn(C)c2Cl)cc1Cl FunctionalGroup,"The molecule has 2 benzene ring groups, and 5 amide groups.",O=C(C=Cc1ccc(N2C(=O)C=CC2=O)cc1)Nc1ccc(N2C(=O)C=CC2=O)cc1 AddComponent,Modify the molecule C=CCC(O)c1cc(C)cnc1N by adding a benzene ring.,C=CCC(O)c1cc(Cc2ccccc2)cnc1N -SubComponent,Modify the molecule hydroxyl by substituting a Cc1cc(C)cc(C(O)CN2CCS(=O)(=O)C(C)(C)C2)c1 with a nitrile.,Cc1cc(C)cc(C(C#N)CN2CCS(=O)(=O)C(C)(C)C2)c1 +SubComponent,Modify the molecule Cc1cc(C)cc(C(O)CN2CCS(=O)(=O)C(C)(C)C2)c1 by substituting a hydroxyl with a nitrile.,Cc1cc(C)cc(C(C#N)CN2CCS(=O)(=O)C(C)(C)C2)c1 DelComponent,Remove a benzene ring from the molecule COc1cccc(-c2noc(C[NH+]3CCN(c4ccccn4)CC3)n2)c1.,COc1noc(C[NH+]2CCN(c3ccccn3)CC2)n1 LogP,Optimize the molecule COC(=O)CC(c1cccc2cccnc12)C1C(C)NNC1O to have a higher LogP value.,COC(=O)CC(c1cccc2cccnc12)C1C(C)NC1O MR,Optimize the molecule Cc1ccc(C2=NC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)NC2=O)cc1 to have a higher MR value.,Cc1ccc(C2=NC3(CCN(S(=O)(=O)C(O)c4ccccc4)CC3)NC2=O)cc1 @@ -534,7 +534,7 @@ AtomNum,"There is a molecule consisting of 42 carbon atoms, 7 oxygen atoms, and BondNum,"There is a molecule composed of 8 single bonds, 5 rotatable bonds, and 11 aromatic bonds.",CCc1nsc(Sc2ccc(C(C)[NH2+]C)nc2)n1 FunctionalGroup,"There is a molecule consisting of 1 amide group, and 1 nitrile group.",CCCC1CCC(C#N)C(N(CC(N)=O)C(C)C)C1 AddComponent,Add a amine to the molecule CCCCC([NH3+])c1ccccn1.,CCCC(N)C([NH3+])c1ccccn1 -SubComponent,Substitute a C=CCCCCCCCCC=CC#CC(C)O in the molecule hydroxyl with a nitrile.,C=CCCCCCCCCC=CC#CC(C)C#N +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,C=CCCCCCCCCC=CC#CC(C)C#N DelComponent,Remove a halo from the molecule O=C1NC(=Cc2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1.,O=C1NC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1 LogP,Modify the molecule C#CCC(NC(=O)CC1CCC[NH2+]C1)C(=O)[O-] to increase its LogP value.,C#CCC(NC(=O)CC1C[NH2+]CC(c2ccccc2)C1)C(=O)[O-] MR,Modify the molecule CC(C)(C)C1CCc2c(sc(NC(=O)CCSc3nc(N)c(C#N)c(-c4cccs4)c3C#N)c2C#N)C1 to decrease its MR value.,CC(C)(C)C1CCc2c(sc(NC(=O)CCSc3nc(N)cc(-c4cccs4)c3C#N)c2C#N)C1 @@ -543,7 +543,7 @@ AtomNum,"The molecule contains 21 carbon atoms, and 3 oxygen atoms.",COc1cc(C=O) BondNum,"There is a molecule composed of 15 single bonds, 2 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",O=C(C[NH+]1CCC(C(=O)c2cc(F)ccc2F)CC1)Nc1ccc(Cl)cc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, and 1 amine group.",COc1ccc(Nc2ncc(C(=O)NCc3cccnc3)cn2)cc1 AddComponent,Add a benzene ring to the molecule O=C(COc1ccccc1-c1nc2ccccc2o1)NCCc1nc2ccccc2[nH]1.,O=C(COc1ccccc1-c1nc2cccc(-c3ccccc3)c2o1)NCCc1nc2ccccc2[nH]1 -SubComponent,Substitute a CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC5CC[NH+](C(C)C)CC5)c4)nc3c2)ccn1 in the molecule halo with a nitrile.,CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(C#N)c(OCC5CC[NH+](C(C)C)CC5)c4)nc3c2)ccn1 +SubComponent,Substitute a halo in the molecule with a nitrile.,CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(C#N)c(OCC5CC[NH+](C(C)C)CC5)c4)nc3c2)ccn1 DelComponent,Modify the molecule CN(C)C(=O)c1cc(NCC2CCSC2)cc[nH+]1 by removing a amine.,CN(C)C(=O)c1cc(CC2CCSC2)cc[nH+]1 LogP,Modify the molecule CC(=O)N1CCN(C(=O)CCN(Cc2ccco2)c2nc(Cc3ccc(F)cc3)ns2)CC1 to have a lower LogP value.,CC(=O)N1CCN(C(=O)CCN(Cc2ccco2)c2nc(Cc3ccc(F)cc3)ns2)CC1O MR,Modify the molecule COC(C)CCC(=O)Nc1ccc(C#CCO)c(F)c1 to increase its MR value.,CC(=O)c1cc(NC(=O)CCC(C)OC)ccc1C#CCO @@ -562,7 +562,7 @@ BondNum,"The molecule has 13 single bonds, 5 rotatable bonds, and 11 aromatic bo FunctionalGroup,Please generate a molecule composed of and 2 amine groups.,CC1CCC(NC2=[NH+]CCN(C(=O)OC(C)(C)C)C2)C1 AddComponent,Please add a carboxyl to the molecule CCC[NH2+]CC1CCC1CCCC(C)C.,CCC[NH2+]CC1CCC1CCCC(C)CC(=O)O SubComponent,Substitute a halo in the molecule O=C(Nc1ncc(Br)nc1Br)c1cnccn1 with a aldehyde.,CC(=O)c1cnc(NC(=O)c2cnccn2)c(Br)n1 -DelComponent,Modify the molecule amine by removing a Cc1nn(CC(O)C[NH+]2CCCCCCC2)c(C)c1N.,Cc1cc(C)n(CC(O)C[NH+]2CCCCCCC2)n1 +DelComponent,Modify the molecule Cc1nn(CC(O)C[NH+]2CCCCCCC2)c(C)c1N by removing a amine.,Cc1cc(C)n(CC(O)C[NH+]2CCCCCCC2)n1 LogP,Please modify the molecule CCNc1ccc(C(=O)N2CCC(OCC)CC2)cn1 to decrease its LogP value.,CCNc1ccc(C(=O)N2CCC(OCC)C(S)C2)cn1 MR,Modify the molecule CNc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)NCC4=CCC(F)C(F)=C4)s3)cc12 to have a higher MR value.,CNc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)NCC4=CCC(O)C(F)=C4)s3)cc12 QED,Modify the molecule CCCN(C(C)=O)c1cc(N2CC[NH+](C)CC2)ccc1S(=O)(=O)c1ccccc1 to have a lower QED value.,CCCN(C(C)=O)c1cc(N2CC[NH+](C)CC2)ccc1[SH](=O)=O @@ -588,7 +588,7 @@ AtomNum,"The molecule has 24 carbon atoms, 5 oxygen atoms, 2 nitrogen atoms, and BondNum,"The molecule consists of 3 single bonds, 3 rotatable bonds, and 42 aromatic bonds.",c1cc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc(-c2ccnc3c2sc2ccccc23)c1 FunctionalGroup,"The molecule has 3 benzene ring groups, 1 anhydride group, 2 ester groups, 1 amide group, 2 halo groups, 1 thioether group, and 2 sulfide groups.",CCc1cccc(C[NH2+]CC(C([NH3+])Cc2cc(F)cc(F)c2)C(Sc2nncn2C)(C(=O)OC(=O)Cc2csc(NC(C)=O)n2)c2ccccc2)c1 AddComponent,Modify the molecule Cc1ccc(-c2nnc(CNC(=O)C(C)(C)C)o2)cc1 by adding a hydroxyl.,Cc1ccc(-c2nnc(CNC(=O)C(C)(C)C)o2)c(O)c1 -SubComponent,Substitute a Nc1ncc([N+](=O)[O-])c(Nc2cc(Br)c(F)cc2F)n1 in the molecule halo with a carboxyl.,Nc1ncc([N+](=O)[O-])c(Nc2cc(C(=O)[OH])c(F)cc2F)n1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,Nc1ncc([N+](=O)[O-])c(Nc2cc(C(=O)[OH])c(F)cc2F)n1 DelComponent,Remove a halo from the molecule CCCNC(=O)C(C)[NH2+]C(C)(C(=O)[O-])C(F)(F)F.,CCCNC(=O)C(C)[NH2+]C(C)(C(=O)[O-])C(F)F LogP,Modify the molecule COCc1noc(C[NH+]2CC(O)C(Cc3cc(C)[nH]n3)C2)n1 to increase its LogP value.,COCc1noc(C[NH+]2CC(O)C(C(c3ccccc3)c3cc(C)[nH]n3)C2)n1 MR,Modify the molecule N#CC(=Cc1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1F to have a lower MR value.,Fc1ccc(COc2ccc(C=Cc3ccccc3F)cc2)cc1 @@ -597,7 +597,7 @@ AtomNum,"There is a molecule composed of 14 carbon atoms, 1 oxygen atom, and 2 n BondNum,"There is a molecule composed of 19 single bonds, 4 double bonds, 8 rotatable bonds, and 18 aromatic bonds.",CCc1ccccc1NC(=O)CN1C(=O)NC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, and 1 amide group.",COc1ccccc1C(=O)N(Cc1ccncc1)Cc1ccc(OCC(C)C)cc1 AddComponent,Please add a benzene ring to the molecule CCOc1ccc(CN(C)C(NCCCc2nc(C(C)C)no2)=[NH+]C)cc1.,CCOc1ccc(CN(C)C(NCCCc2nc(C(C)C)no2)=[NH+]Cc2ccccc2)cc1 -SubComponent,Modify the molecule nitrile by substituting a CN(C)CC(C#N)CN1CCCC(C(N)=O)C1 with a halo.,CN(C)CC(Br)CN1CCCC(C(N)=O)C1 +SubComponent,Modify the molecule CN(C)CC(C#N)CN1CCCC(C(N)=O)C1 by substituting a nitrile with a halo.,CN(C)CC(Br)CN1CCCC(C(N)=O)C1 DelComponent,Modify the molecule C=CCC(CC(CO)[NH2+]Cc1ccccc1)O[Si](C)(C)C(C)(C)C by removing a hydroxyl.,C=CCC(CC(C)[NH2+]Cc1ccccc1)O[Si](C)(C)C(C)(C)C LogP,Please optimize the molecule CCn1ccc(-c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)n1 to have a lower LogP value.,CCn1nc(-c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)cc1O MR,Please modify the molecule CCC1Oc2ccc(C([NH3+])CC(C)C)cc2N(CCO)C1=O to increase its MR value.,CCC1Oc2ccc(C([NH3+])CC(C)C)cc2N(CCC#N)C1=O @@ -616,7 +616,7 @@ BondNum,"The molecule has 13 single bonds, 2 double bonds, 4 rotatable bonds, an FunctionalGroup,There is a molecule consisting of and 1 hydroxyl group.,Cc1nc2c(cnn2C2CC2)cc1O AddComponent,Add a carboxyl to the molecule O=C(NC1CC[NH+]2CCCCC12)c1ccnc(Cl)c1.,O=C(NC1CC[NH+]2CCC(C(=O)O)CC12)c1ccnc(Cl)c1 SubComponent,Please substitute a hydroxyl in the molecule OCCc1ccc(NCc2csc3ccccc23)cc1 with a carboxyl.,O=C([OH])CCc1ccc(NCc2csc3ccccc23)cc1 -DelComponent,Modify the molecule amide by removing a CCC(CC)(CNC(=O)NC1CCCNC1=O)C(=O)[O-].,CCC(CC)(CNC(=O)NC1CC1)C(=O)[O-] +DelComponent,Modify the molecule CCC(CC)(CNC(=O)NC1CCCNC1=O)C(=O)[O-] by removing a amide.,CCC(CC)(CNC(=O)NC1CC1)C(=O)[O-] LogP,Please optimize the molecule CCC(N=C(NC#N)SC)C(C)C to have a lower LogP value.,CCC(N=C(NO)SC)C(C)C MR,Please modify the molecule CC(C)CN(C)c1cc(N2CC[NH2+]C(C)C2)ncn1 to increase its MR value.,CC(Cc1ccccc1)CN(C)c1cc(N2CC[NH2+]C(C)C2)ncn1 QED,Please optimize the molecule COc1cccc(CNC(=O)C[NH+](C)CC2CC(O)C2)c1 to have a higher QED value.,COc1cccc(C[NH+](C)CC2CC(O)C2)c1 @@ -633,8 +633,8 @@ AtomNum,"There is a molecule with 16 carbon atoms, 2 nitrogen atoms, 1 fluorine BondNum,"The molecule consists of 13 single bonds, 2 double bonds, 6 rotatable bonds, and 11 aromatic bonds.",Cc1ccc(-n2nc(C)cc2NC(=O)C[NH+](C)CC(=O)N(C)C)cc1 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 ester group, 1 amide group, and 1 sulfide group.",CCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)coc3c2)sc(C)c1C AddComponent,Modify the molecule O=C(Nc1ccccc1Cl)c1nc(C(=O)N2CCOCC2)n2ccccc12 by adding a hydroxyl.,O=C(Nc1ccc(O)cc1Cl)c1nc(C(=O)N2CCOCC2)n2ccccc12 -SubComponent,Please substitute a O=C(NCc1ccccc1C[NH+]1CCOCC1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 in the molecule halo with a nitro.,ONc1ccc(C[NH+]2CCC(C(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2)c(F)c1 -DelComponent,Remove a CCCN(C)C(=O)C1(C[NH3+])CC(C)C1 from the molecule amide.,CCCCC([NH3+])C1CC1C +SubComponent,Please substitute a halo in the molecule O=C(NCc1ccccc1C[NH+]1CCOCC1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 with a nitro.,ONc1ccc(C[NH+]2CCC(C(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2)c(F)c1 +DelComponent,Remove a amide from the molecule CCCN(C)C(=O)C1(C[NH3+])CC(C)C1.,CCCCC([NH3+])C1CC1C LogP,Please modify the molecule CCc1cc(COc2cc(CO)ccc2OC)n(CC)n1 to decrease its LogP value.,CCc1cc(COc2cc(CNO)ccc2OC)n(CC)n1 MR,Please modify the molecule CN(c1ccc(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 to decrease its MR value.,CN(c1ccc(-c2cc(Cl)ccc2Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 QED,Please modify the molecule CCCCCCCCCCCN1CCCC1=O to decrease its QED value.,CCCCCCCCCCCCC @@ -643,7 +643,7 @@ BondNum,"The molecule is composed of 9 single bonds, 6 rotatable bonds, and 11 a FunctionalGroup,The molecule is composed of and 1 amine group.,Cc1cc(Nc2nc(N(C)c3cccnc3)nc3ccccc23)n[nH]1 AddComponent,Add a benzene ring to the molecule CCOCCC[NH2+]CCn1ncc(C)cc1=O.,CCOCCC[NH2+]CCn1ncc(Cc2ccccc2)cc1=O SubComponent,Substitute a halo in the molecule Cc1cnc(NC(=O)CN(CCC(C)C)C(=O)c2ccc(C(F)(F)F)cc2)s1 with a nitrile.,Cc1cnc(NC(=O)CN(CCC(C)C)C(=O)c2ccc(C(F)(F)C#N)cc2)s1 -DelComponent,Remove a N#Cc1cc(C(F)F)nc([N+](=O)[O-])c1 from the molecule halo.,N#Cc1cc(CF)nc([N+](=O)[O-])c1 +DelComponent,Remove a halo from the molecule N#Cc1cc(C(F)F)nc([N+](=O)[O-])c1.,N#Cc1cc(CF)nc([N+](=O)[O-])c1 LogP,Optimize the molecule CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)C(C)C3)c(=O)[nH]2)ccc1C to have a lower LogP value.,CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4ccc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4)C(C)C3)c(=O)[nH]2)ccc1C MR,Optimize the molecule Brc1cncc(N2CCn3ccnc3C2)c1 to have a lower MR value.,c1cncc(N2CCn3ccnc3C2)c1 QED,Please optimize the molecule CC(CC(=O)[O-])Nc1ccc(Br)c(F)c1 to have a lower QED value.,CC(CC(=O)[O-])Nc1ccc(C(=O)[OH])c(F)c1 @@ -652,7 +652,7 @@ BondNum,"Please generate a molecule composed of 15 single bonds, 6 double bonds, FunctionalGroup,"The molecule is composed of 4 benzene ring groups, 16 hydroxyl groups, and 1 amine group.",OCC1CC(OCCOc2cccc(C3=C4CCC(=C(c5cccc(OCCOC6OC(CO)C(O)C(O)C6O)c5)c5ccc([nH]5)C(c5cccc(OCCOC6OC(CO)C(O)C(O)C6O)c5)=c5ccc([nH]5)=C(c5cccc(OCCOC6OC(CO)C(O)C(O)C6O)c5)c5ccc3[nH]5)N4)c2)C(O)C(O)C1O AddComponent,Add a hydroxyl to the molecule CCc1ccc(NC(=O)C2CCC2)cc1.,CC(O)c1ccc(NC(=O)C2CCC2)cc1 SubComponent,Modify the molecule CN(CC1CC1)S(=O)(=O)c1c(Cl)cc(N)cc1Cl by substituting a halo with a carboxyl.,CN(CC1CC1)S(=O)(=O)c1c(Cl)cc(N)cc1C(=O)[OH] -DelComponent,Modify the molecule hydroxyl by removing a O=C(NCc1ccc(O)cc1)c1c[nH]c2c(c1=O)CCCCC2.,O=C(NCc1ccccc1)c1c[nH]c2c(c1=O)CCCCC2 +DelComponent,Modify the molecule O=C(NCc1ccc(O)cc1)c1c[nH]c2c(c1=O)CCCCC2 by removing a hydroxyl.,O=C(NCc1ccccc1)c1c[nH]c2c(c1=O)CCCCC2 LogP,Optimize the molecule Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2)c(C)c1 to have a lower LogP value.,Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3)cc2)c2ccccc2)c(C)c1 MR,Optimize the molecule CC1CN(C(C[NH3+])c2cccc(C3CC3)c2)CC(C)(C)O1 to have a higher MR value.,CC1CN(C(O)(C[NH3+])c2cccc(C3CC3)c2)CC(C)(C)O1 QED,Modify the molecule CC(=NCC[NH+](C)C)c1ccc(C)cc1O to decrease its QED value.,CC(CO)=NCC[NH+](C)C @@ -661,7 +661,7 @@ BondNum,"Please generate a molecule consisting 16 single bonds, 4 double bonds, FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 2 ester groups, 1 amine group, and 1 halo group.",CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1 AddComponent,Please add a hydroxyl to the molecule CCCCN1C(=O)C2CC=C3C=C[NH+]4C(C3C2C1=O)C1C(=O)N(CCCC)C(=O)C1C41CC(=O)N(CCCC)C1=O.,CCCCN1C(=O)C2CC=C3C=C[NH+]4C(C5C(=O)N(CCCC)C(=O)C5C45CC(=O)N(CCCC)C5=O)C3(O)C2C1=O SubComponent,Substitute a halo in the molecule O=c1nc(Cc2ccc(F)cc2)[nH]c2ccccc12 with a nitro.,ONc1ccc(Cc2nc(=O)c3ccccc3[nH]2)cc1 -DelComponent,Modify the molecule benzene ring by removing a CC(=O)c1cccc(OCCCC(=O)N2CCC(C(=O)[O-])CC2)c1.,CC(=O)OCCCC(=O)N1CCC(C(=O)[O-])CC1 +DelComponent,Modify the molecule CC(=O)c1cccc(OCCCC(=O)N2CCC(C(=O)[O-])CC2)c1 by removing a benzene ring.,CC(=O)OCCCC(=O)N1CCC(C(=O)[O-])CC1 LogP,Modify the molecule N#CCCn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3 to increase its LogP value.,O=c1[nH]c2sc3c(c2c(=O)n1CCS)CCCC3 MR,Modify the molecule CCC(C)(C)[NH2+]Cc1ccc(Br)c(F)c1 to have a higher MR value.,CCC(C)(C)[NH2+]Cc1ccc(Br)c(F)c1O QED,Optimize the molecule O=C(NCc1ccc2c(c1)OCO2)C1=CCC(=O)N(c2ccccc2)N1 to have a lower QED value.,Nc1cccc(N2NC(C(=O)NCc3ccc4c(c3)OCO4)=CCC2=O)c1 @@ -669,7 +669,7 @@ AtomNum,"The molecule consists of 9 carbon atoms, 1 oxygen atom, 3 nitrogen atom BondNum,"The molecule has 12 single bonds, and 3 rotatable bonds.",CC(C)(C)OCC(F)(F)C(C)(F)F FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, 1 nitro group, and 1 halo group.",CN(C(=O)c1c(Cl)cccc1[N+](=O)[O-])C(C[NH3+])C1CC1 AddComponent,Add a benzene ring to the molecule Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(Cl)cccc3s2)cc1.,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(Cl)cccc3s2)cc1-c1ccccc1 -SubComponent,Substitute a CN(CC[NH2+]C(C)(C)C)Cc1ccc(Cl)s1 in the molecule halo with a nitrile.,CN(CC[NH2+]C(C)(C)C)Cc1ccc(C#N)s1 +SubComponent,Substitute a halo in the molecule with a nitrile.,CN(CC[NH2+]C(C)(C)C)Cc1ccc(C#N)s1 DelComponent,Modify the molecule CCc1cnc(N2CCC([NH+](C)CCOc3ccc(C(=O)[O-])c(F)c3)CC2)nc1 by removing a halo.,CCc1cnc(N2CCC([NH+](C)CCOc3ccc(C(=O)[O-])cc3)CC2)nc1 LogP,Optimize the molecule Cc1ccc(F)c(C(O)c2cc3ccccc3s2)c1 to have a higher LogP value.,Cc1ccc(F)c(C(S)c2cc3ccccc3s2)c1 MR,Optimize the molecule O=S(=O)(Nc1ccccc1N1CCCCC1)c1cnc2[nH]cccc1-2 to have a lower MR value.,O=S(=O)(NN1CCCCC1)c1cnc2[nH]cccc1-2 @@ -678,8 +678,8 @@ AtomNum,"There is a molecule consisting of 9 carbon atoms, 2 oxygen atoms, 7 nit BondNum,"There is a molecule composed of 12 single bonds, and 9 rotatable bonds.",CCC[NH2+]CCC(C)CCSCC FunctionalGroup,"There is a molecule with 2 benzene ring groups, and 1 hydroxyl group.",COc1ccc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[NH+](C)C)cc1 AddComponent,Please add a benzene ring to the molecule COC(=O)C(O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.,COC(=O)C(O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1c1ccccc1 -SubComponent,Please substitute a Nc1cnc(Cl)c(OC(F)(F)F)c1CBr in the molecule halo with a hydroxyl.,Nc1cnc(O)c(OC(F)(F)F)c1CBr -DelComponent,Remove a Oc1cccc(O)c1-c1nn2cnnc2s1 from the molecule hydroxyl.,Oc1ccccc1-c1nn2cnnc2s1 +SubComponent,Please substitute a halo in the molecule Nc1cnc(Cl)c(OC(F)(F)F)c1CBr with a hydroxyl.,Nc1cnc(O)c(OC(F)(F)F)c1CBr +DelComponent,Remove a hydroxyl from the molecule Oc1cccc(O)c1-c1nn2cnnc2s1.,Oc1ccccc1-c1nn2cnnc2s1 LogP,Modify the molecule COC1C=COC2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C([NH+]2CCC(C3CCCN(c5c(F)cn6c(=O)c(C(=O)[O-])cc(C7CC7)c6c5C)C3)C2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O to have a higher LogP value.,COC1C=COC2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C([NH+]2CCC(C3CCCN(c5c(F)cn6c(=O)c(C(=O)[O-])cc(C7CC7)c6c5C)C3)C2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)CC(C)C(OC(C)=O)C1C)C4=O MR,Please modify the molecule CC[NH2+]CCCNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F to increase its MR value.,CC[NH2+]CCCNS(=O)(=O)c1cc(N)c(Cl)cc1C(F)(F)F QED,Please optimize the molecule N#CC(=C([NH3+])c1cccc(Br)c1)c1cccs1 to have a higher QED value.,[NH3+]C(=C(C(=O)[OH])c1cccs1)c1cccc(Br)c1 @@ -705,8 +705,8 @@ AtomNum,"Please generate a molecule with 20 carbon atoms, 5 oxygen atoms, 1 nitr BondNum,"Please generate a molecule with 11 single bonds, 2 double bonds, 7 rotatable bonds, and 6 aromatic bonds.",CCOCCOC(=O)C(CC)n1c(C)cccc1=O FunctionalGroup,"Please generate a molecule composed of 1 ester group, 1 amide group, 1 amine group, 1 thioether group, and 1 sulfide group.",CC1(CCOC(=O)c2ccncc2)SC(=[NH+]C2CC3CCC2C3)NC1=O AddComponent,Please add a hydroxyl to the molecule O=C1NCC1NC(=O)C(c1ccco1)N(C(=O)OCc1ccccc1)C(=O)C1CCC[NH2+]1.,O=C1NCC1NC(=O)C(c1ccco1)N(C(=O)OCc1ccccc1)C(=O)C1CC(O)C[NH2+]1 -SubComponent,Substitute a COc1cc(Br)cc2c1=NC(=O)C=2c1sc(=S)n(CCC(=O)[O-])c1O in the molecule halo with a thiol.,COc1cc(S)cc2c1=NC(=O)C=2c1sc(=S)n(CCC(=O)[O-])c1O -DelComponent,Remove a COc1ccc(C)cc1N1C(=O)C(Nc2ccccc2OC(C)C)=C(SCc2ccco2)C1=O from the molecule amine.,COc1ccc(C)cc1N1C(=O)C(SCc2ccco2)=C(c2ccccc2OC(C)C)C1=O +SubComponent,Substitute a halo in the molecule with a thiol.,COc1cc(S)cc2c1=NC(=O)C=2c1sc(=S)n(CCC(=O)[O-])c1O +DelComponent,Remove a amine from the molecule COc1ccc(C)cc1N1C(=O)C(Nc2ccccc2OC(C)C)=C(SCc2ccco2)C1=O.,COc1ccc(C)cc1N1C(=O)C(SCc2ccco2)=C(c2ccccc2OC(C)C)C1=O LogP,Please optimize the molecule CCCOCCCC(CC)[NH2+]C to have a lower LogP value.,CCCOCCCC(CCC(=O)O)[NH2+]C MR,Optimize the molecule CC1CCC(c2ccc(-c3cc(F)c(C=CC(F)(F)F)c(F)c3)c(F)c2)CC1 to have a higher MR value.,CC1CCC(c2ccc(-c3cc(F)c(C=CC(F)(F)F)c(F)c3)c(F)c2)C(O)C1 QED,Please modify the molecule Cc1cc2c3c(c1)C(c1ccc(O)cc1)=NC(NC(=O)c1cc[n+]([O-])cc1)C(=O)N3CC2 to decrease its QED value.,Cc1cc2c3c(c1)C(c1ccc(C(=O)[OH])cc1)=NC(NC(=O)c1cc[n+]([O-])cc1)C(=O)N3CC2 @@ -732,8 +732,8 @@ AtomNum,"The molecule is composed of 40 carbon atoms, 5 oxygen atoms, and 5 nitr BondNum,"Please generate a molecule consisting 9 single bonds, 1 double bond, 6 rotatable bonds, and 12 aromatic bonds.",CCOc1ccc(C(=O)c2ccc(OC(C)C)cc2)cc1 FunctionalGroup,"The molecule consists of 1 amine group, and 1 sulfide group.",CCCC(Nc1ncnc2ccccc12)c1cccs1 AddComponent,Modify the molecule O=c1oc2ccc([N+](=O)[O-])cc2n1CCCSc1n[nH]c(-c2ccccc2F)n1 by adding a nitrile.,N#Cc1cc([N+](=O)[O-])cc2c1oc(=O)n2CCCSc1n[nH]c(-c2ccccc2F)n1 -SubComponent,Substitute a COCCNS(=O)(=O)C(C#N)=Cc1ccc(N(C)C)cc1 in the molecule nitrile with a hydroxyl.,COCCNS(=O)(=O)C(O)=Cc1ccc(N(C)C)cc1 -DelComponent,Modify the molecule benzene ring by removing a O=C([O-])C(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)Sc1nc2ccccc2o1.,O=C([O-])C(=Cc1ccccc1OC(Cl)Cl)Sc1nc2ccccc2o1 +SubComponent,Substitute a nitrile in the molecule with a hydroxyl.,COCCNS(=O)(=O)C(O)=Cc1ccc(N(C)C)cc1 +DelComponent,Modify the molecule O=C([O-])C(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)Sc1nc2ccccc2o1 by removing a benzene ring.,O=C([O-])C(=Cc1ccccc1OC(Cl)Cl)Sc1nc2ccccc2o1 LogP,Please optimize the molecule Brc1cc(Br)nc(C2(c3ccccc3)CC2)n1 to have a lower LogP value.,Brc1cc(Br)nc(C2CC2)n1 MR,Modify the molecule Cn1c2ccncc2c2ccc(-c3ccc(CCCOCCOCCOCCOCCO)nc3)cc21 to increase its MR value.,Cn1c2ccncc2c2ccc(-c3cnc(CCCOCCOCCOCCOCCO)cc3-c3ccccc3)cc21 QED,Modify the molecule Cc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)c2ccco2)C(C)C)cc1 to have a higher QED value.,Cc1ccc(-n2nc(C)c(-c3ccccc3)c2N(C(=O)c2ccco2)C(C)C)cc1 @@ -742,7 +742,7 @@ BondNum,"Please generate a molecule consisting 13 single bonds, 1 double bond, 5 FunctionalGroup,"The molecule has 1 hydroxyl group, and 2 ester groups.",CCOC(=O)CCC(O)CC(=O)OC AddComponent,Please add a amine to the molecule CC(C)C([NH3+])C(=O)NCC1(CO)CCCCC1.,CC(CN)C([NH3+])C(=O)NCC1(CO)CCCCC1 SubComponent,Modify the molecule Cc1nnnn1-c1cccc(NCc2csc(Br)c2)c1 by substituting a halo with a carboxyl.,Cc1nnnn1-c1cccc(NCc2csc(C(=O)[OH])c2)c1 -DelComponent,Modify the molecule benzene ring by removing a CN(C)c1onc(-c2ccccc2)c1C#N.,CN(C)c1oncc1C#N +DelComponent,Modify the molecule CN(C)c1onc(-c2ccccc2)c1C#N by removing a benzene ring.,CN(C)c1oncc1C#N LogP,Modify the molecule Cn1nccc1CCNc1ccc(N)cc1F to have a higher LogP value.,CC(=O)c1cc(N)ccc1NCCc1ccnn1C MR,Modify the molecule COc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CC[NH+](Cc3ccccc3)CC2)cc1OC to increase its MR value.,COc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CC[NH+](Cc3ccccc3-c3ccccc3)CC2)cc1OC QED,Please optimize the molecule CC1(CC2CCC[NH2+]2)[NH2+]CCO1 to have a higher QED value.,CC1(C(C#N)C2CCC[NH2+]2)[NH2+]CCO1 @@ -778,7 +778,7 @@ BondNum,"Please generate a molecule with 13 single bonds, 5 rotatable bonds, and FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 amide group.",CCOCC(=O)Nc1cccc(NC(=O)OC)c1 AddComponent,Add a amine to the molecule COC1OCCC=C1Br.,COC1OCC(N)C=C1Br SubComponent,Please substitute a halo in the molecule Cc1nc(CN2C(=O)C(=O)c3c(Cl)cccc32)cs1 with a aldehyde.,CC(=O)c1cccc2c1C(=O)C(=O)N2Cc1csc(C)n1 -DelComponent,Remove a COc1cccc(O)c1CC(C)(C)C#N from the molecule nitrile.,COc1cccc(O)c1CC(C)C +DelComponent,Remove a nitrile from the molecule COc1cccc(O)c1CC(C)(C)C#N.,COc1cccc(O)c1CC(C)C LogP,Modify the molecule O=C(CNc1ccccc1C(=O)c1ccccc1)SCCS(=O)(=O)N1CCCC1C(=O)[O-] to have a lower LogP value.,O=C(CNC(=O)c1ccccc1)SCCS(=O)(=O)N1CCCC1C(=O)[O-] MR,Optimize the molecule O=C(c1ccc(Cl)cn1)N1CC2CCCC(C1)[NH2+]2 to have a lower MR value.,O=C(c1ccccn1)N1CC2CCCC(C1)[NH2+]2 QED,Please modify the molecule O=C(NCCC1CCCC1)Nc1ccc(C(=O)[O-])cc1O to decrease its QED value.,O=C(NCCC1CCCC1)NOC(=O)[O-] @@ -786,7 +786,7 @@ AtomNum,"There is a molecule consisting of 23 carbon atoms, 2 oxygen atoms, and BondNum,"The molecule is composed of 12 single bonds, 2 double bonds, 7 rotatable bonds, and 6 aromatic bonds.",O=S(=O)(NCCCOCC(F)(F)F)c1ccccc1Cl FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 2 amide groups, and 1 halo group.",COc1cc(Cl)c(NC(=O)CCNC(=O)c2cccc(C)c2)cc1OC AddComponent,Add a hydroxyl to the molecule COC(C[NH3+])CC(=O)N1CCCCC1CC(C)C.,COC(CC(=O)N1CCCCC1CC(C)C)C([NH3+])O -SubComponent,Substitute a O=C(NCc1ccc(OC(F)(F)F)cc1)C1CN(c2ccc3ncccc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1 in the molecule halo with a thiol.,O=C(NCc1ccc(OC(F)(F)S)cc1)C1CN(c2ccc3ncccc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1 +SubComponent,Substitute a halo in the molecule with a thiol.,O=C(NCc1ccc(OC(F)(F)S)cc1)C1CN(c2ccc3ncccc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1 DelComponent,Remove a hydroxyl from the molecule CC=CC(=O)OCCC(O)Oc1ccc(C(=O)c2ccccc2)c(O)c1.,CC=CC(=O)OCCCOc1ccc(C(=O)c2ccccc2)c(O)c1 LogP,Modify the molecule CC(C)Sc1ccc(Cc2nnc(NC(=O)CCc3ccccc3)o2)cc1 to have a higher LogP value.,CC(C)Sc1ccc(Cc2nnc(Cc3ccccc3)o2)cc1 MR,Modify the molecule CCCCCCCCCCC[NH+]1CCCCCC1 to increase its MR value.,CCCCCCCCCC(O)C[NH+]1CCCCCC1 @@ -795,8 +795,8 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 1 oxygen atom, 2 nitro BondNum,"Please generate a molecule consisting 13 single bonds, 2 double bonds, 5 rotatable bonds, and 17 aromatic bonds.",Cc1ccc2c(c1)CCC2N(Cc1cccnc1C(N)=O)C(=O)c1scnc1C FunctionalGroup,"The molecule contains 1 benzene ring group, 1 ester group, and 1 amide group.",CC(=O)OC(c1c(-c2ccccc2)c1=O)C(NC(=O)C(CC(C)C)NC(=O)OCC1CCCCC1)C(C)C AddComponent,Please add a hydroxyl to the molecule COc1cccc(CNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)c1OC.,COc1cc(O)cc(CNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)c1OC -SubComponent,Modify the molecule hydroxyl by substituting a COC(CC=CC=C(C)C(=O)[O-])CCC=CCCCC(C)O with a halo.,COC(CC=CC=C(C)C(=O)[O-])CCC=CCCCC(C)I -DelComponent,Remove a CCn1cc(CNC(=O)CCCC(=O)[O-])c(C)n1 from the molecule amide.,CCn1cc(CCCC(=O)[O-])c(C)n1 +SubComponent,Modify the molecule COC(CC=CC=C(C)C(=O)[O-])CCC=CCCCC(C)O by substituting a hydroxyl with a halo.,COC(CC=CC=C(C)C(=O)[O-])CCC=CCCCC(C)I +DelComponent,Remove a amide from the molecule CCn1cc(CNC(=O)CCCC(=O)[O-])c(C)n1.,CCn1cc(CCCC(=O)[O-])c(C)n1 LogP,Modify the molecule COC(=O)C1CCC(OC)C1O to increase its LogP value.,COC(=O)C1CCC(OC)C1Cl MR,Please optimize the molecule CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 to have a higher MR value.,CC(C)(N)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 QED,Please optimize the molecule COc1cc(C[NH+]2CCN(C3CCS(=O)(=O)C3)CC2)ccc1F to have a lower QED value.,COc1cc(C[NH+]2CCN(C3CCS(=O)(=O)C3)CC2)ccc1O @@ -804,8 +804,8 @@ AtomNum,"The molecule consists of 19 carbon atoms, and 1 nitrogen atom.",CCCc1cc BondNum,"Please generate a molecule consisting 15 single bonds, 1 double bond, 8 rotatable bonds, and 12 aromatic bonds.",COc1ccc(C(CNC(=S)Nc2ccc(SC(F)F)cc2)[NH+](C)C)cc1 FunctionalGroup,"There is a molecule with 1 hydroxyl group, and 1 amine group.",C=CC1OCC(n2cnc3c(N)ncnc32)C1O AddComponent,Please add a benzene ring to the molecule CCC[NH+]1CCC(C[NH2+]C)C1c1ccc2ncccc2c1.,CCC(c1ccccc1)[NH+]1CCC(C[NH2+]C)C1c1ccc2ncccc2c1 -SubComponent,Modify the molecule halo by substituting a COC(C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)C1)C1CC1 with a nitrile.,COC(C(=O)N1CCC(Oc2ccc(C(F)(F)C#N)cn2)C1)C1CC1 -DelComponent,Modify the molecule amine by removing a CC(C)NC(=O)CCNC(=O)C(C)c1cccc(N)c1.,CC(C)NC(=O)CCNC(=O)C(C)c1ccccc1 +SubComponent,Modify the molecule COC(C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)C1)C1CC1 by substituting a halo with a nitrile.,COC(C(=O)N1CCC(Oc2ccc(C(F)(F)C#N)cn2)C1)C1CC1 +DelComponent,Modify the molecule CC(C)NC(=O)CCNC(=O)C(C)c1cccc(N)c1 by removing a amine.,CC(C)NC(=O)CCNC(=O)C(C)c1ccccc1 LogP,Modify the molecule COc1csc(C(=O)Nc2cc(C(=O)[O-])ccc2F)c1 to have a higher LogP value.,COc1csc(C(=O)Nc2c(F)ccc(C(=O)[O-])c2-c2ccccc2)c1 MR,Optimize the molecule COc1ccc(C(C)NC(=O)CCc2ccc(-c3ccccc3F)o2)c(OC)c1 to have a higher MR value.,COc1ccc(C(C)NC(=O)CCc2ccc(-c3ccccc3O)o2)c(OC)c1 QED,Modify the molecule C=CCNC(=O)NCc1ccc(Br)o1 to decrease its QED value.,C=CCNC(=O)NC(O)c1ccc(Br)o1 @@ -822,7 +822,7 @@ AtomNum,"Please generate a molecule composed of 12 carbon atoms, and 7 nitrogen BondNum,"The molecule consists of 24 single bonds, 3 double bonds, and 14 rotatable bonds.",CCCCCCCN1C(=O)N(CCCCCCC)C(=O)C(CC)(CC)C1=O FunctionalGroup,"There is a molecule consisting of 3 benzene ring groups, 1 ester group, 1 amide group, 1 halo group, and 1 nitrile group.",CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)NN=Cc2cc(I)cc(OC)c2OCc2ccccc2C#N)c(OC)c1 AddComponent,Add a hydroxyl to the molecule CNC(=O)c1cc(NC(C)C2CCOCC2)cc[nH+]1.,CNC(=O)c1cc(NC(C)C2CCOCC2)c(O)c[nH+]1 -SubComponent,Modify the molecule halo by substituting a CC1(C)C=C(n2cccc(Cl)c2=O)c2ncccc2O1 with a nitro.,CC1(C)C=C(n2cccc(NO)c2=O)c2ncccc2O1 +SubComponent,Modify the molecule CC1(C)C=C(n2cccc(Cl)c2=O)c2ncccc2O1 by substituting a halo with a nitro.,CC1(C)C=C(n2cccc(NO)c2=O)c2ncccc2O1 DelComponent,Please remove a halo from the molecule Nc1nc(Nc2ccc(Oc3c(F)cncc3F)cc2)cc(-c2ccccc2)n1.,Nc1nc(Nc2ccc(Oc3ccncc3F)cc2)cc(-c2ccccc2)n1 LogP,Please modify the molecule Cc1c(O)c2ccccc2c2c1sc(Nc1ccccc1)[n+]2C to increase its LogP value.,CC(=O)c1c(C)c2sc(Nc3ccccc3)[n+](C)c2c2ccccc12 MR,Please optimize the molecule CCSCc1ccc(C(=O)Nc2ccc(OC)c(NS(C)(=O)=O)c2)cc1 to have a lower MR value.,CCSCC(=O)Nc1ccc(OC)c(NS(C)(=O)=O)c1 @@ -831,8 +831,8 @@ AtomNum,"The molecule has 17 carbon atoms, 3 oxygen atoms, and 2 nitrogen atoms. BondNum,"Please generate a molecule consisting 20 single bonds, 2 double bonds, and 6 rotatable bonds.",CS(=O)(=O)N1CCCC(C[NH+](CCCl)C2CCCCC2)C1 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 amine group, and 2 halo groups.",CC(C)c1cccc(NC(C)c2ccc(Br)cc2F)c1 AddComponent,Add a hydroxyl to the molecule N#CC1=COC2=C(C(=O)c3ccccc3C2=O)C1c1ccc(Br)cc1.,N#CC1=COC2=C(C(=O)c3ccccc3C2=O)C1(O)c1ccc(Br)cc1 -SubComponent,Substitute a CCC=CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 in the molecule nitrile with a halo.,CCC=CCC(=O)Oc1ccc(-c2ccc(Br)cc2)cc1 -DelComponent,Remove a CC1=CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(c2ccc(O)cc2)CC(=O)OC(C)CC(C)C1O from the molecule benzene ring.,CC1=CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(O)CC(=O)OC(C)CC(C)C1O +SubComponent,Substitute a nitrile in the molecule with a halo.,CCC=CCC(=O)Oc1ccc(-c2ccc(Br)cc2)cc1 +DelComponent,Remove a benzene ring from the molecule CC1=CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(c2ccc(O)cc2)CC(=O)OC(C)CC(C)C1O.,CC1=CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(O)CC(=O)OC(C)CC(C)C1O LogP,Modify the molecule Cc1ccc(NC(=O)c2ccc(C[NH2+]CCOCCOCCOCCOCCOCCOCCOCCOCCO)cc2)cc1Nc1nccc(-c2cccnc2)n1 to have a higher LogP value.,CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCC[NH2+]Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 MR,Please modify the molecule CCNc1cc[nH+]cc1C(=O)Nc1c(C)cccc1F to increase its MR value.,CCNc1cc[nH+]cc1C(=O)Nc1ccccc1C QED,Please optimize the molecule CSCCCC(O)CCCc1ccccc1 to have a lower QED value.,CSCCCC(O)CCCc1ccccc1-c1ccccc1 @@ -840,7 +840,7 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, 2 oxygen atoms, BondNum,"The molecule contains 13 single bonds, 3 double bonds, 6 rotatable bonds, and 17 aromatic bonds.",CC(C)CC(C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)c2ccccc2C1=O FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, and 1 halo group.",CNC(=O)CCc1nc(C)nn1Cc1ccccc1Cl AddComponent,Modify the molecule COC(=O)c1cccc(Cn2c(CC(C)C)cc3cc(OC)ccc32)n1 by adding a amine.,COC(=O)c1cccc(Cn2c(CC(C)C)cc3cc(OCN)ccc32)n1 -SubComponent,Modify the molecule halo by substituting a Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[NH2+]Cc3ccc(Cl)c(Cl)c3)c2cc1C with a nitro.,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[NH2+]Cc3ccc(NO)c(Cl)c3)c2cc1C +SubComponent,Modify the molecule Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[NH2+]Cc3ccc(Cl)c(Cl)c3)c2cc1C by substituting a halo with a nitro.,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC[NH2+]Cc3ccc(NO)c(Cl)c3)c2cc1C DelComponent,Please remove a halo from the molecule Cc1ccc(-c2noc(C(NC(=O)c3ccc(C(F)(F)F)cc3)C(C)C)n2)cc1Cl.,Cc1ccc(-c2noc(C(NC(=O)c3ccc(C(F)(F)F)cc3)C(C)C)n2)cc1 LogP,Modify the molecule O=C([O-])CC=Cc1ccc(Oc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1 to decrease its LogP value.,O=C([O-])CC=Cc1ccc(Oc2c(-c3ccc(C(=O)[OH])cc3)ccc3cc(O)ccc23)cc1 MR,Optimize the molecule O=CCCCC(C(=O)c1ccc[nH]1)c1ccc[nH]1 to have a lower MR value.,CCC(C(=O)c1ccc[nH]1)c1ccc[nH]1 @@ -849,8 +849,8 @@ AtomNum,"The molecule has 11 carbon atoms, and 1 nitrogen atom.",CCNc1c(C)cc(C)c BondNum,"There is a molecule with 12 single bonds, 3 double bonds, 9 rotatable bonds, and 18 aromatic bonds.",O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCCOc1ccc(Cl)cc1 FunctionalGroup,There is a molecule consisting of and 1 benzene ring group.,CCCCCCCC(C[NH2+]CC(C)C)c1cccc(C)c1 AddComponent,Please add a hydroxyl to the molecule Nc1cc(Cn2ccnc2-c2cccs2)ccc1Cl.,Nc1c(Cl)ccc(Cn2ccnc2-c2cccs2)c1O -SubComponent,Modify the molecule nitrile by substituting a Cn1c(C#N)c[nH+]c1NC1CCC1 with a nitro.,Cn1c(NO)c[nH+]c1NC1CCC1 -DelComponent,Modify the molecule amine by removing a Nc1nn2cc(CCC[NH2+]C3CC3)cnc2c1-c1ccccn1.,c1ccc(-c2cnn3cc(CCC[NH2+]C4CC4)cnc23)nc1 +SubComponent,Modify the molecule Cn1c(C#N)c[nH+]c1NC1CCC1 by substituting a nitrile with a nitro.,Cn1c(NO)c[nH+]c1NC1CCC1 +DelComponent,Modify the molecule Nc1nn2cc(CCC[NH2+]C3CC3)cnc2c1-c1ccccn1 by removing a amine.,c1ccc(-c2cnn3cc(CCC[NH2+]C4CC4)cnc23)nc1 LogP,Please optimize the molecule CCOC(=O)Cc1nnc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1)=NC2 to have a lower LogP value.,CCOC(=O)Cc1nnc2n(c1=O)-c1ccc(Cl)cc1C=NC2 MR,Modify the molecule c1ccc(CC2CC(c3ccccc3)N(Cc3ccccc3)O2)cc1 to increase its MR value.,c1ccc(CC2CC(c3ccccc3)N(Cc3ccc(-c4ccccc4)cc3)O2)cc1 QED,Optimize the molecule CC(O)C1CCN(C(=O)c2ccnc(C(=O)[O-])c2)C1 to have a lower QED value.,CCC1CCN(C(=O)c2ccnc(C(=O)[O-])c2)C1 @@ -867,8 +867,8 @@ AtomNum,"Please generate a molecule composed of 20 carbon atoms, 3 oxygen atoms, BondNum,"There is a molecule composed of 12 single bonds, 2 rotatable bonds, and 5 aromatic bonds.",C1CC1c1n[nH]c(C2C3COCC32)n1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, and 1 sulfoxide group.",CC1CN(CC(=O)NCc2cccc(OC(C)C)c2)CCS(=O)C1 AddComponent,Modify the molecule Cc1ccccc1C1CCCCC1C(=O)[O-] by adding a benzene ring.,Cc1ccccc1C1(c2ccccc2)CCCCC1C(=O)[O-] -SubComponent,Substitute a COCCOc1cc(CCOC)cc(CNC(=O)C2C[NH+](C3CC3)CCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 in the molecule halo with a nitro.,COCCOc1cc(CCOC)cc(CNC(=O)C2C[NH+](C3CC3)CCC2c2ccc(OCCOc3c(Cl)cc(C)cc3NO)cc2)c1 -DelComponent,Remove a CC1(C)C2CCC1(C(Br)=S=O)C(=O)C2 from the molecule halo.,CC1(C)C2CCC1(C=S=O)C(=O)C2 +SubComponent,Substitute a halo in the molecule with a nitro.,COCCOc1cc(CCOC)cc(CNC(=O)C2C[NH+](C3CC3)CCC2c2ccc(OCCOc3c(Cl)cc(C)cc3NO)cc2)c1 +DelComponent,Remove a halo from the molecule CC1(C)C2CCC1(C(Br)=S=O)C(=O)C2.,CC1(C)C2CCC1(C=S=O)C(=O)C2 LogP,Optimize the molecule COc1cc(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)N4CCCC(C)C4)c3C)CC2)ccc1NC(C)=O to have a lower LogP value.,COc1cc(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)N(C)C(=O)N3CCCC(C)C3)CC2)ccc1NC(C)=O MR,Modify the molecule N#Cc1ccnc(NC2C3C4CCC(C4)C23)c1 to have a lower MR value.,c1ccc(NC2C3C4CCC(C4)C23)nc1 QED,Optimize the molecule O=S(=O)(NCc1ncc[nH]1)c1cc(Cl)cc(CO)c1F to have a lower QED value.,O=S(=O)(NCc1ncc[nH]1)c1cc(Cl)c(O)c(CO)c1F @@ -886,7 +886,7 @@ BondNum,"There is a molecule composed of 9 single bonds, 1 double bond, 6 rotata FunctionalGroup,"The molecule is composed of 2 benzene ring groups, and 2 amide groups.",Cc1cc2oc3c(c(=O)c2cc1C)C1(C(=O)N(Cc2ccccc2)c2ccccc21)N(CCc1ccccc1)C3=O AddComponent,Add a benzene ring to the molecule CCc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1.,CCc1ccc(C(=O)NNC(=O)OC(C)(C)C)c(-c2ccccc2)c1 SubComponent,Modify the molecule O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 by substituting a halo with a thiol.,O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2cccc(S)c2)c(Cl)c1 -DelComponent,Please remove a Cc1c(Cl)cccc1NC(=S)NCc1ccn(C)n1 from the molecule amine.,Cc1c(Cl)cccc1NC(=S)Cc1ccn(C)n1 +DelComponent,Please remove a amine from the molecule Cc1c(Cl)cccc1NC(=S)NCc1ccn(C)n1.,Cc1c(Cl)cccc1NC(=S)Cc1ccn(C)n1 LogP,Optimize the molecule COc1cc(C=Cc2ccc3ccc(C(C)=O)cc3n2)ccc1O to have a lower LogP value.,COc1cc(C=Cc2ccc3cc(C(=O)O)c(C(C)=O)cc3n2)ccc1O MR,Modify the molecule Cc1ccc(N)c(CN(C)CC(F)F)c1 to increase its MR value.,CN(Cc1cc(Cc2ccccc2)ccc1N)CC(F)F QED,Optimize the molecule C[NH+](C)CCCNC(=O)CCCc1ccc2c(c1)OCCO2 to have a lower QED value.,C[NH+](C)CCCNC(=O)CCCc1ccc2c(c1)OCC(c1ccccc1)O2 @@ -895,7 +895,7 @@ BondNum,"Please generate a molecule composed of 10 single bonds, 2 rotatable bon FunctionalGroup,"Please generate a molecule with 1 amide group, 1 halo group, 1 sulfide group, and 1 sulfone group.",O=C(C1CN(S(=O)(=O)c2ccc(Cl)s2)c2ccccc2O1)N1CCCCC1 AddComponent,Add a hydroxyl to the molecule c1cc2ccc3c(c2[nH]1)C(C1CSC[NH2+]1)NCC3.,Oc1cc2cc[nH]c2c2c1CCNC2C1CSC[NH2+]1 SubComponent,Please substitute a halo in the molecule COC(c1ccc(C(O)N2CC[NH2+]CC2)cc1)C(C)CF with a nitro.,COC(c1ccc(C(O)N2CC[NH2+]CC2)cc1)C(C)CNO -DelComponent,Please remove a COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(NS(=O)C(C)(C)C)C2NS(=O)C(C)(C)C from the molecule amine.,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(S(=O)C(C)(C)C)C2NS(=O)C(C)(C)C +DelComponent,Please remove a amine from the molecule COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(NS(=O)C(C)(C)C)C2NS(=O)C(C)(C)C.,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C(S(=O)C(C)(C)C)C2NS(=O)C(C)(C)C LogP,Optimize the molecule O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccnc(N3CCCC3)n2)c1 to have a lower LogP value.,O=C(NCl)Nc1cccc(-c2ccnc(N3CCCC3)n2)c1 MR,Modify the molecule CCC(C)COC(=O)c1ccc(-c2cc3c(OCCCCCCCCCCCCOC(=O)C(C)(CO)CO)cccc3o2)cc1 to have a lower MR value.,CCC(C)COC(=O)c1ccc(-c2cc3c(OCCCCCCCCCCCCOC(=O)C(C)(C)CO)cccc3o2)cc1 QED,Modify the molecule CC#CC[NH+]1CCC=C(CN(C)C(=O)C=Cc2ccccc2)C1 to increase its QED value.,CC#CC[NH+]1CCC=C(CCCc2ccccc2)C1 @@ -904,7 +904,7 @@ BondNum,"Please generate a molecule with 6 single bonds, 2 double bonds, 2 rotat FunctionalGroup,There is a molecule with and 1 hydroxyl group.,Cc1oc(C[NH2+]CC(C)CO)cc1C(=O)[O-] AddComponent,Add a amine to the molecule S=c1nc2sc3c(c2c(-c2ccccc2)n1CC[NH+]1CCCC1)CCCC3.,NC1CC[NH+](CCn2c(-c3ccccc3)c3c4c(sc3nc2=S)CCCC4)C1 SubComponent,Please substitute a halo in the molecule COc1ccc(CNC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1F with a carboxyl.,COc1ccc(CNC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1C(=O)[OH] -DelComponent,Please remove a C=C(C)CN(C)S(=O)(=O)c1cc(CO)ccc1Br from the molecule hydroxyl.,C=C(C)CN(C)S(=O)(=O)c1cc(C)ccc1Br +DelComponent,Please remove a hydroxyl from the molecule C=C(C)CN(C)S(=O)(=O)c1cc(CO)ccc1Br.,C=C(C)CN(C)S(=O)(=O)c1cc(C)ccc1Br LogP,Optimize the molecule NC(=O)C(N)C[NH2+]CCC1=CCCC1 to have a lower LogP value.,NC(=O)C(N)C[NH2+]C(CC1=CCCC1)C(=O)O MR,Please optimize the molecule CCC[NH2+]C1CCN(CC[NH+](C)C(C)CC)C1=O to have a higher MR value.,CCC[NH2+]C1CCN(CC[NH+](C)C(CC)Cc2ccccc2)C1=O QED,Please optimize the molecule COc1cccc(OC)c1-c1ccc(-c2ccc(Oc3ccccc3)cc2)c(Cl)c1Cl to have a higher QED value.,COc1cccc(OC)c1-c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl @@ -931,7 +931,7 @@ BondNum,"Please generate a molecule consisting 6 single bonds, 2 rotatable bonds FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amine group, 1 nitrile group, and 1 sulfone group.",Cc1ccc(NS(=O)(=O)c2ccc(C#N)nc2)cc1 AddComponent,Modify the molecule Cc1ccc(NC(=O)COc2cccc(C[NH2+]C3C4CC5CC(C4)CC3C5)c2)cc1 by adding a benzene ring.,Cc1ccc(NC(=O)COc2cccc(C[NH2+]C3C4CC5CC(C4)C(c4ccccc4)C3C5)c2)cc1 SubComponent,Modify the molecule COC(C)(C)CC(C)NC(=O)N1CCC(CO)CC1 by substituting a hydroxyl with a aldehyde.,CC(=O)CC1CCN(C(=O)NC(C)CC(C)(C)OC)CC1 -DelComponent,Modify the molecule amine by removing a CC(Nc1ccc(N2CCOCC2C)cc1)c1cccc(CO)c1.,CC(c1ccc(N2CCOCC2C)cc1)c1cccc(CO)c1 +DelComponent,Modify the molecule CC(Nc1ccc(N2CCOCC2C)cc1)c1cccc(CO)c1 by removing a amine.,CC(c1ccc(N2CCOCC2C)cc1)c1cccc(CO)c1 LogP,Please modify the molecule O=C(C[NH+]1CCN(c2ccnc3nncn23)CC1)Nc1ccc(Cl)cn1 to increase its LogP value.,Clc1ccc([NH+]2CCN(c3ccnc4nncn34)CC2)nc1 MR,Modify the molecule O=C(CSCc1c(Cl)cccc1Cl)NCCCN1CCCc2ccccc21 to have a lower MR value.,N#Cc1cccc(Cl)c1CSCC(=O)NCCCN1CCCc2ccccc21 QED,Optimize the molecule CCC1CCCC(n2ccc3c(Cl)cccc32)C1 to have a higher QED value.,CCC1CCCC(n2ccc3ccccc32)C1 @@ -939,7 +939,7 @@ AtomNum,"The molecule consists of 11 carbon atoms, 3 nitrogen atoms, and 1 sulfu BondNum,"Please generate a molecule with 13 single bonds, 1 double bond, 5 rotatable bonds, and 11 aromatic bonds.",COC1(C(=O)NCc2cnn(-c3ccccc3)c2)CC[NH2+]CC1 FunctionalGroup,"The molecule has 4 benzene ring groups, 1 hydroxyl group, 1 amide group, and 1 borane group.",B[P+](c1ccccc1)(c1ccccc1)C(Cc1ccccc1)C(=O)N(C)C(CO)c1ccccc1 AddComponent,Modify the molecule COC(=O)c1ccc(F)c(Cn2c([N+](=O)[O-])cnc2C)c1 by adding a amine.,COC(=O)c1cc(Cn2c([N+](=O)[O-])cnc2C)c(F)cc1N -SubComponent,Substitute a Fc1ccccc1Nc1cc2c(nn1)CC[NH2+]C2 in the molecule halo with a thiol.,Sc1ccccc1Nc1cc2c(nn1)CC[NH2+]C2 +SubComponent,Substitute a halo in the molecule with a thiol.,Sc1ccccc1Nc1cc2c(nn1)CC[NH2+]C2 DelComponent,Please remove a amine from the molecule CC(=O)c1ccc(Nc2cc(C(=O)N3c4ccccc4CC3C)nc(C)n2)cc1.,CC(=O)c1ccc(-c2cc(C(=O)N3c4ccccc4CC3C)nc(C)n2)cc1 LogP,Optimize the molecule Cc1cc(C2=NNC(=[NH+]c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)c(C)n1Cc1ccccc1 to have a higher LogP value.,Cc1cc(C2=NC(=[NH+]c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)c(C)n1Cc1ccccc1 MR,Please optimize the molecule Cn1cc(CC[NH3+])c(-c2ccc(Cl)cc2)n1 to have a lower MR value.,Cn1cc(CC[NH3+])c(Cl)n1 @@ -949,7 +949,7 @@ BondNum,"Please generate a molecule composed of 14 single bonds, 3 double bonds, FunctionalGroup,"There is a molecule with 1 ketone group, and 2 ester groups.",COC(=O)C1(C)CCC2(C)CCC3(C)C(=O)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(C)=O)C(C)(C)C1C4 AddComponent,Add a benzene ring to the molecule Cc1cc(C)c(N2COc3c(ccc4c3CN(c3c(C)cc(C)cc3C)CO4)C2)c(C)c1.,Cc1cc(C)c(N2COc3c(ccc4c3CN(c3c(C)cc(C)c(-c5ccccc5)c3C)CO4)C2)c(C)c1 SubComponent,Substitute a hydroxyl in the molecule CC(O)CCN(C)c1c(F)cc(C[NH2+]C2CC2)cc1F with a halo.,CC(I)CCN(C)c1c(F)cc(C[NH2+]C2CC2)cc1F -DelComponent,Please remove a CC[NH2+]C(C)c1cccc(F)c1N1CC(C)OC(CO)C1 from the molecule halo.,CC[NH2+]C(C)c1ccccc1N1CC(C)OC(CO)C1 +DelComponent,Please remove a halo from the molecule CC[NH2+]C(C)c1cccc(F)c1N1CC(C)OC(CO)C1.,CC[NH2+]C(C)c1ccccc1N1CC(C)OC(CO)C1 LogP,Modify the molecule CC1(C)c2ccc(-c3cccc(-c4ccccccc(-c5cccc6ccccc56)c5ccccc45)c3)cc2-c2cc3ccc4c5ccccc5sc4c3cc21 to have a lower LogP value.,CC1(C)c2ccc(-c3ccccccc(-c4cccc5ccccc45)c4ccccc34)cc2-c2cc3ccc4c5ccccc5sc4c3cc21 MR,Modify the molecule CC[NH2+]Cc1ccc(N(C)CCCCCO)cc1Br to have a higher MR value.,CC[NH2+]Cc1ccc(N(C)CCCCCS)cc1Br QED,Please modify the molecule Nc1cccc(OCC[NH+](CCCl)CCCl)c1 to decrease its QED value.,N#CCC[NH+](CCCl)CCOc1cccc(N)c1 @@ -957,7 +957,7 @@ AtomNum,"There is a molecule with 13 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"The molecule contains 13 single bonds, 1 double bond, and 2 rotatable bonds.",COC(=O)C(O)C1CC2CCC1C2 FunctionalGroup,"The molecule has 1 benzene ring group, and 3 amide groups.",CC(=NNC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(C(=O)[O-])cc1 AddComponent,Modify the molecule CCC1(C)C2CC3CC2C1(C)CC(C)C3C(C)C by adding a hydroxyl.,CCC1(C)C2CC3CC2C1(CO)CC(C)C3C(C)C -SubComponent,Substitute a Cc1ccc2occ(C=CC(=O)N3CCc4noc(-c5ccc(Cl)cc5)c4C3)c(=O)c2c1 in the molecule halo with a aldehyde.,CC(=O)c1ccc(-c2onc3c2CN(C(=O)C=Cc2coc4ccc(C)cc4c2=O)CC3)cc1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccc(-c2onc3c2CN(C(=O)C=Cc2coc4ccc(C)cc4c2=O)CC3)cc1 DelComponent,Remove a amide from the molecule CCCNC(=O)NC(=O)CSc1nnnn1-c1ccc(C)cc1.,CCCNC(=O)Sc1nnnn1-c1ccc(C)cc1 LogP,Modify the molecule CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)NNC(=O)c2ccccc2Cl)cc1 to decrease its LogP value.,CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)NNC(=O)c2ccccc2)cc1 MR,Please optimize the molecule O=C([O-])c1ccc(Br)c(NC(=O)c2ccoc2Cl)c1 to have a lower MR value.,O=C([O-])N(Br)C(=O)c1ccoc1Cl @@ -966,7 +966,7 @@ AtomNum,"The molecule is composed of 16 carbon atoms, 5 nitrogen atoms, and 1 ch BondNum,"There is a molecule with 14 single bonds, 1 double bond, 1 triple bond, 9 rotatable bonds, and 6 aromatic bonds.",CCN(CCC#N)c1ccc(C[NH2+]CCNC(C)=O)c(C)c1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 halo group, and 1 sulfone group.",CS(=O)(=O)c1ccc(-c2nnc(C#Cc3nnc(-c4cc[nH]c(=O)c4)o3)n2-c2ccccc2Cl)nc1 AddComponent,Modify the molecule CCCCn1c(SC(C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)nc2ccccc2c1=O by adding a benzene ring.,CC(CCn1c(SC(C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)nc2ccccc2c1=O)c1ccccc1 -SubComponent,Modify the molecule nitrile by substituting a CSC1CCC(NC(=O)c2ccc(C#N)cc2)C1 with a carboxyl.,CSC1CCC(NC(=O)c2ccc(C(=O)[OH])cc2)C1 +SubComponent,Modify the molecule CSC1CCC(NC(=O)c2ccc(C#N)cc2)C1 by substituting a nitrile with a carboxyl.,CSC1CCC(NC(=O)c2ccc(C(=O)[OH])cc2)C1 DelComponent,Modify the molecule [NH3+]C(c1ccccc1)c1ccc(N2CCCCCC2)nc1 by removing a benzene ring.,[NH3+]Cc1ccc(N2CCCCCC2)nc1 LogP,Modify the molecule O=C(NCc1cccc(N2CCCC2=O)c1)c1cnc(-c2ccccc2F)s1 to decrease its LogP value.,O=C(NCc1cccc(N2CCCC2=O)c1)c1cnc(-c2ccccc2)s1 MR,Please modify the molecule [C-]#[N+]c1c(C)cc(Cc2ccccc2)[nH]c1=O to decrease its MR value.,[C-]#[N+]c1c(C)cc(C)[nH]c1=O @@ -1002,8 +1002,8 @@ AtomNum,"Please generate a molecule with 24 carbon atoms, 3 oxygen atoms, 7 nitr BondNum,"There is a molecule with 13 single bonds, 1 double bond, 7 rotatable bonds, and 11 aromatic bonds.",CCNC(NCCc1ccc(C)cc1)=[NH+]CC(C)(O)c1ccsc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 amine groups, and 1 halo group.",CCOC(C1CC1)C(Cc1cccc(Cl)c1)NN AddComponent,Add a carboxyl to the molecule C[NH+](C)CCOCC[NH2+]CC(=O)NC1CCOCC1.,C[NH+](C)CCOCC[NH2+]CC(=O)NC1CCOC(C(=O)O)C1 -SubComponent,Modify the molecule nitro by substituting a O=[N+]([O-])c1ccccc1CC[NH2+]CCC1=CCCC1 with a thiol.,O=[SH]c1ccccc1CC[NH2+]CCC1=CCCC1 -DelComponent,Modify the molecule halo by removing a CN(C)S(=O)(=O)N(C)Cc1cc(Br)cs1.,CN(C)S(=O)(=O)N(C)Cc1cccs1 +SubComponent,Modify the molecule O=[N+]([O-])c1ccccc1CC[NH2+]CCC1=CCCC1 by substituting a nitro with a thiol.,O=[SH]c1ccccc1CC[NH2+]CCC1=CCCC1 +DelComponent,Modify the molecule CN(C)S(=O)(=O)N(C)Cc1cc(Br)cs1 by removing a halo.,CN(C)S(=O)(=O)N(C)Cc1cccs1 LogP,Please modify the molecule CC1c2ccccc2CCC1(C)C[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 to decrease its LogP value.,CC1c2ccccc2CCC1(C)C[NH+]1CCN(CCOCc2ccccc2)CC1 MR,Modify the molecule COc1nn(CCC(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)cc1[N+](=O)[O-] to decrease its MR value.,COc1nn(CC2CCN(S(=O)(=O)c3cnn(C)c3C)C2)cc1[N+](=O)[O-] QED,Optimize the molecule Fc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)c(Cl)c3)SC2)cc1 to have a higher QED value.,Fc1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3)SC2)cc1 @@ -1012,7 +1012,7 @@ BondNum,"The molecule is composed of 11 single bonds, 2 double bonds, 5 rotatabl FunctionalGroup,"The molecule consists of 1 benzene ring group, 2 amide groups, and 3 halo groups.",CC([NH2+]C1CCC(=O)NC1=O)c1ccc(C(F)(F)F)cc1 AddComponent,Add a benzene ring to the molecule O=C(Nc1c[nH]c2ncc(Br)cc12)Oc1cnn(Cc2ccccc2F)c1.,O=C(Nc1c[nH]c2ncc(Br)cc12)Oc1cnn(Cc2c(F)cccc2-c2ccccc2)c1 SubComponent,Substitute a halo in the molecule Cc1cc(-c2ccc(F)cc2)ccc1N1CC[NH+](CC2(c3ccccc3)CC2)CC1 with a carboxyl.,Cc1cc(-c2ccc(C(=O)[OH])cc2)ccc1N1CC[NH+](CC2(c3ccccc3)CC2)CC1 -DelComponent,Remove a CN1CCCc2cc(NC(=O)Cn3cc(N)nn3)ccc21 from the molecule amine.,CN1CCCc2cc(NC(=O)Cn3ccnn3)ccc21 +DelComponent,Remove a amine from the molecule CN1CCCc2cc(NC(=O)Cn3cc(N)nn3)ccc21.,CN1CCCc2cc(NC(=O)Cn3ccnn3)ccc21 LogP,Modify the molecule CSc1ccccc1NC(=O)C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1 to increase its LogP value.,CSc1ccccc1N(C(=S)Nc1ccccc1C(F)(F)F)c1ccccc1 MR,Please modify the molecule CCSC=C(C(=O)ONc1ccc(F)c(F)c1)C(=O)ONc1ccc(F)c(F)c1 to increase its MR value.,CC(SC=C(C(=O)ONc1ccc(F)c(F)c1)C(=O)ONc1ccc(F)c(F)c1)c1ccccc1 QED,Please optimize the molecule CCNc1nc(OC2CCCC2)c2ccsc2n1 to have a lower QED value.,CCc1nc(OC2CCCC2)c2ccsc2n1 @@ -1021,7 +1021,7 @@ BondNum,"Please generate a molecule composed of 15 single bonds, 4 rotatable bon FunctionalGroup,"The molecule has 2 benzene ring groups, 1 hydroxyl group, 1 ester group, and 1 amide group.",CCCOC(=O)c1cccc(N2C(=O)C(O)=C(c3cccc(OCC)c3)C2c2ccncc2)c1 AddComponent,Please add a carboxyl to the molecule CC1(C)C(C(=O)C2C(c3ccccc3)C2(C)C)C1c1ccccc1.,CC1(C)C(C(=O)C2C(c3ccc(C(=O)O)cc3)C2(C)C)C1c1ccccc1 SubComponent,Please substitute a hydroxyl in the molecule Nc1nc(=O)c2nc(CNc3ccc(C(=O)NCC(=O)NCC(=O)On4c(O)ccc4O)cc3)cnc2[nH]1 with a nitro.,Nc1nc(=O)c2nc(CNc3ccc(C(=O)NCC(=O)NCC(=O)On4c(O)ccc4NO)cc3)cnc2[nH]1 -DelComponent,Modify the molecule halo by removing a COCCNC(=O)c1c(F)cc(OCc2ccc(F)cc2)cc1F.,COCCNC(=O)c1ccc(OCc2ccc(F)cc2)cc1F +DelComponent,Modify the molecule COCCNC(=O)c1c(F)cc(OCc2ccc(F)cc2)cc1F by removing a halo.,COCCNC(=O)c1ccc(OCc2ccc(F)cc2)cc1F LogP,Optimize the molecule COc1ccc(NCc2cc(Br)ccc2O)cc1O to have a lower LogP value.,CC(=O)c1ccc(O)c(CNc2ccc(OC)c(O)c2)c1 MR,Optimize the molecule Cc1ccc(N(CCC(=O)Nc2ccc(C#N)cc2)C(C)C)cc1 to have a higher MR value.,Cc1ccc(N(CCC(=O)Nc2ccc(NO)cc2)C(C)C)cc1 QED,Please optimize the molecule Fc1ccc2c(c1)CCC2Nc1cccc2[nH]ncc12 to have a higher QED value.,N#Cc1ccc2c(c1)CCC2Nc1cccc2[nH]ncc12 @@ -1029,8 +1029,8 @@ AtomNum,"Please generate a molecule consisting 21 carbon atoms, 3 oxygen atoms, BondNum,"The molecule contains 14 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",CCNC(C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amide group, 6 halo groups, 1 thioether group, and 1 sulfide group.",Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)ccc1SC(F)(F)C(F)F AddComponent,Modify the molecule Cc1ccc(S(=O)(=O)[O-])c([Si](C)(C)C(C)C)c1 by adding a benzene ring.,Cc1ccc(S(=O)(=O)[O-])c([Si](C)(C)C(C)Cc2ccccc2)c1 -SubComponent,Modify the molecule hydroxyl by substituting a CCCn1cncc1C(CO)Nc1cccc(Cl)c1 with a aldehyde.,CC(=O)CC(Nc1cccc(Cl)c1)c1cncn1CCC -DelComponent,Modify the molecule halo by removing a Cc1nc(C(N)=O)cc(F)c1C(F)F.,Cc1nc(C(N)=O)cc(F)c1CF +SubComponent,Modify the molecule CCCn1cncc1C(CO)Nc1cccc(Cl)c1 by substituting a hydroxyl with a aldehyde.,CC(=O)CC(Nc1cccc(Cl)c1)c1cncn1CCC +DelComponent,Modify the molecule Cc1nc(C(N)=O)cc(F)c1C(F)F by removing a halo.,Cc1nc(C(N)=O)cc(F)c1CF LogP,Optimize the molecule CCOc1ccc(N(CC(=O)NN=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)S(=O)(=O)c2ccccc2)cc1 to have a lower LogP value.,CCOc1ccc(N(CC(=O)NN=Cc2ccc(-c3ccc(C#N)cc3Cl)o2)S(=O)(=O)c2ccccc2)cc1 MR,Modify the molecule COc1cc(C)c(SN2CCCCC2COCC(=O)NCc2ccccc2Oc2cnccn2)c(C)c1 to have a lower MR value.,COCCSN1CCCCC1COCC(=O)NCc1ccccc1Oc1cnccn1 QED,Please modify the molecule Cc1ccccc1CNC(=O)c1ccc(Nc2ccccc2C)nn1 to increase its QED value.,CCNC(=O)c1ccc(Nc2ccccc2C)nn1 @@ -1047,8 +1047,8 @@ AtomNum,"Please generate a molecule composed of 17 carbon atoms, 3 oxygen atoms, BondNum,"There is a molecule consisting of 20 single bonds, 1 double bond, and 6 rotatable bonds.",CCC(C)COP(=O)([O-])OC1C(O)C(C)C(C)C(C)C1O FunctionalGroup,There is a molecule with and 1 halo group.,Cc1nc(C2CN(c3ccc(F)cn3)CCO2)n[nH]1 AddComponent,Modify the molecule O=C(NC1CCN(c2ccccc2)C(F)C1C12CCC(CC(O)C1)N2C(=O)[O-])C1CCC1 by adding a nitrile.,N#Cc1ccc(N2CCC(NC(=O)C3CCC3)C(C34CCC(CC(O)C3)N4C(=O)[O-])C2F)cc1 -SubComponent,Substitute a Cc1ccc(-c2ccc(C(F)(F)F)cc2N)cn1 in the molecule halo with a nitro.,Cc1ccc(-c2ccc(C(F)(F)NO)cc2N)cn1 -DelComponent,Please remove a CC(C)N(C)S(=O)(=O)NCCCCC(=O)[O-] from the molecule amine.,CC(C)N(C)S(=O)(=O)CCCCC(=O)[O-] +SubComponent,Substitute a halo in the molecule with a nitro.,Cc1ccc(-c2ccc(C(F)(F)NO)cc2N)cn1 +DelComponent,Please remove a amine from the molecule CC(C)N(C)S(=O)(=O)NCCCCC(=O)[O-].,CC(C)N(C)S(=O)(=O)CCCCC(=O)[O-] LogP,Modify the molecule NCC1(C(F)(F)F)CCOC1 to increase its LogP value.,NCC1(C(F)(F)F)CCOC1c1ccccc1 MR,Please modify the molecule CC(C)n1ccc(Cc2nc(=O)c3ccc(F)cc3[nH]2)n1 to increase its MR value.,CC(C)n1ccc(Cc2nc(=O)c3ccccc3[nH]2)n1 QED,Modify the molecule COc1ccc(CC(=O)N2CCCC(c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)cc1OC to increase its QED value.,COc1ccc(C2CCCC2c2cc3nc(C)c(C)c(=O)n3[nH]2)cc1OC @@ -1056,8 +1056,8 @@ AtomNum,"Please generate a molecule with 39 carbon atoms, 5 oxygen atoms, 6 nitr BondNum,"Please generate a molecule consisting 13 single bonds, 2 double bonds, 6 rotatable bonds, and 18 aromatic bonds.",COc1ccc(-c2cccc(CF)c2)c2c1C(=O)C(Cc1ccc(C(=O)[O-])cc1)C2 FunctionalGroup,"The molecule contains 1 amine group, and 1 nitro group.",NN=C1CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21 AddComponent,Add a carboxyl to the molecule C#CCN(C)C(=O)CC1CSCC[NH2+]1.,C#CC(C(=O)O)N(C)C(=O)CC1CSCC[NH2+]1 -SubComponent,Modify the molecule hydroxyl by substituting a COc1ccccc1S(=O)(=O)N1CCC(O)C(C)C1 with a aldehyde.,CC(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1C -DelComponent,Remove a CCCNC(=O)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)CC1 from the molecule benzene ring.,CCCNC(=O)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cccc(NC(=O)Cl)c2)CC1 +SubComponent,Modify the molecule COc1ccccc1S(=O)(=O)N1CCC(O)C(C)C1 by substituting a hydroxyl with a aldehyde.,CC(=O)C1CCN(S(=O)(=O)c2ccccc2OC)CC1C +DelComponent,Remove a benzene ring from the molecule CCCNC(=O)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)CC1.,CCCNC(=O)c1ccccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cccc(NC(=O)Cl)c2)CC1 LogP,Optimize the molecule CCNC(=O)c1c(C)sc2nc(Cc3cc(F)ccc3C3CC3)cc(=O)n12 to have a lower LogP value.,CCNC(=O)c1c(C)sc2nc(Cc3ccccc3C3CC3)cc(=O)n12 MR,Please modify the molecule C=CC=CCC=CCOc1coc(COC(=O)c2ccccc2)cc1=O to increase its MR value.,C=CC=CCC=CCOc1coc(COC(=O)c2ccccc2)c(-c2ccccc2)c1=O QED,Please modify the molecule COc1cccc(OC(=O)C2(C(F)(F)F)CO2)c1 to decrease its QED value.,COOC(=O)C1(C(F)(F)F)CO1 @@ -1074,7 +1074,7 @@ AtomNum,"There is a molecule composed of 35 carbon atoms, 5 oxygen atoms, 3 nitr BondNum,"There is a molecule with 16 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",O=C(Nc1ccc(Br)cn1)C1CCC[NH+](C2CCOC2=O)C1 FunctionalGroup,The molecule contains and 1 benzene ring group.,COC(CCc1ccccc1)(OC)C(C)[NH3+] AddComponent,Modify the molecule Fc1ccc(CC2[NH2+]CCO2)cc1 by adding a amine.,Nc1cc(CC2[NH2+]CCO2)ccc1F -SubComponent,Please substitute a CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)s1 in the molecule halo with a carboxyl.,CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3ccccc3C(F)(F)C(=O)[OH])c(C)cc2=O)s1 +SubComponent,Please substitute a halo in the molecule CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)s1 with a carboxyl.,CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3ccccc3C(F)(F)C(=O)[OH])c(C)cc2=O)s1 DelComponent,Remove a amide from the molecule O=C(CC1CC[NH+](C2CC2)CC1)NC1CCCCC1.,C1CCC(C2CC[NH+](C3CC3)CC2)CC1 LogP,Please modify the molecule CCNC(NCC(C)Oc1cccc(OC)c1)=[NH+]CC(=O)OC(C)(C)C to decrease its LogP value.,CCNC(NC(C(=O)O)C(C)Oc1cccc(OC)c1)=[NH+]CC(=O)OC(C)(C)C MR,Please modify the molecule COc1ccc2c(c1)c(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)c(C)n2C(=O)c1ccc(Cl)cc1 to decrease its MR value.,COc1ccc2c(c1)c(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)c(C)n2C(=O)Cl @@ -1083,8 +1083,8 @@ AtomNum,"The molecule is composed of 24 carbon atoms, 2 oxygen atoms, 5 nitrogen BondNum,"There is a molecule consisting of 21 single bonds, 2 double bonds, and 17 rotatable bonds.",CCCCCC(O)CCCCCCCCCCC(CC)S(=O)(=O)[O-] FunctionalGroup,"There is a molecule with 2 benzene ring groups, 2 amine groups, and 1 halo group.",CC(C)(C)n1nnc(-c2cccc(CNc3n[nH]c4ncnc(Nc5cccc(Cl)c5)c34)c2)n1 AddComponent,Add a carboxyl to the molecule CC(=O)N1CCc2cc(NC(=O)c3cn(-c4ccc(F)cc4)nc3-c3ccc(C)cc3)ccc21.,CC(=O)N1CCc2cc(NC(=O)c3cn(-c4ccc(F)cc4)nc3-c3ccc(C)c(C(=O)O)c3)ccc21 -SubComponent,Substitute a CC(O)C(C)Oc1cc(NS(=O)(=O)N2CC[NH2+]CC2C)nc(SCc2cccc(F)c2F)n1 in the molecule halo with a aldehyde.,CC(=O)c1cccc(CSc2nc(NS(=O)(=O)N3CC[NH2+]CC3C)cc(OC(C)C(C)O)n2)c1F -DelComponent,Remove a O=C(Cl)c1ccc2c(Cl)c3c(nc2c1)CCCC3 from the molecule halo.,O=C(Cl)c1ccc2cc3c(nc2c1)CCCC3 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cccc(CSc2nc(NS(=O)(=O)N3CC[NH2+]CC3C)cc(OC(C)C(C)O)n2)c1F +DelComponent,Remove a halo from the molecule O=C(Cl)c1ccc2c(Cl)c3c(nc2c1)CCCC3.,O=C(Cl)c1ccc2cc3c(nc2c1)CCCC3 LogP,Modify the molecule C[NH2+]C(C)(C(=O)[O-])c1ccc(C(F)(F)F)cc1 to decrease its LogP value.,C[NH2+]C(C)(C(=O)[O-])c1ccc(C(F)F)cc1 MR,Please modify the molecule NC(=O)C([NH3+])CSc1c(Cl)cccc1Cl to decrease its MR value.,NC(=O)C([NH3+])C[SH](Cl)Cl QED,Modify the molecule [NH3+]Cc1ccccc1OCCC(F)F to decrease its QED value.,[NH3+]COCCC(F)F @@ -1092,8 +1092,8 @@ AtomNum,"There is a molecule consisting of 15 carbon atoms, 1 oxygen atom, and 1 BondNum,"There is a molecule with 20 single bonds, 2 double bonds, and 5 rotatable bonds.",CCNC(=[NH+]CCC(C)(C)C)N1CCC(C(=O)OCC)CC1 FunctionalGroup,There is a molecule consisting of and 1 benzene ring group.,C=CC1C[N+]2(Cc3cccc4ccccc34)CCC1CC2C(OCc1ccccc1)c1ccnc2ccccc12 AddComponent,Please add a aldehyde to the molecule C[NH2+]C(c1ccc(Br)cc1)c1ccc(Br)cc1C(F)(F)F.,C[NH2+]C(c1ccc(Br)cc1)c1c(CC=O)cc(Br)cc1C(F)(F)F -SubComponent,Modify the molecule hydroxyl by substituting a O=C(NCC[NH+]1CCCOCC1)N1CCCC(O)C1 with a nitro.,ONC1CCCN(C(=O)NCC[NH+]2CCCOCC2)C1 -DelComponent,Modify the molecule hydroxyl by removing a COc1cc(N2CC(O)CC2C[NH+](C)C)cc[nH+]1.,COc1cc(N2CCCC2C[NH+](C)C)cc[nH+]1 +SubComponent,Modify the molecule O=C(NCC[NH+]1CCCOCC1)N1CCCC(O)C1 by substituting a hydroxyl with a nitro.,ONC1CCCN(C(=O)NCC[NH+]2CCCOCC2)C1 +DelComponent,Modify the molecule COc1cc(N2CC(O)CC2C[NH+](C)C)cc[nH+]1 by removing a hydroxyl.,COc1cc(N2CCCC2C[NH+](C)C)cc[nH+]1 LogP,Modify the molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO to increase its LogP value.,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC MR,Please optimize the molecule CC(C)Oc1cccc(SC(C)Cc2ccc(-c3cc(=O)[nH]o3)cc2)c1 to have a lower MR value.,CC(C)Oc1cccc(SC(C)Cc2cc(=O)[nH]o2)c1 QED,Modify the molecule COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)N(C)C)c1C to decrease its QED value.,COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)N(C)Cc2ccccc2)c1C @@ -1101,7 +1101,7 @@ AtomNum,"The molecule contains 17 carbon atoms, 3 oxygen atoms, 2 nitrogen atoms BondNum,"Please generate a molecule consisting 10 single bonds, 7 rotatable bonds, and 11 aromatic bonds.",CCOc1cc(C)ccc1NCc1ccc(CSC)o1 FunctionalGroup,"Please generate a molecule with 3 benzene ring groups, 2 amide groups, and 1 halo group.",Cc1cc(C)cc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(OCc5ccc(F)cc5)cc4)c3C)C(=O)NC2=S)c1 AddComponent,Please add a hydroxyl to the molecule CC(=O)c1ccc(N2CCN(c3nc(C)c4ccc(=O)n(-c5ccc(C(=O)NCc6ccc(C(F)(F)F)cc6)cc5)c4n3)CC2)cc1.,Cc1nc(N2CCN(c3ccc(C(=O)CO)cc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 -SubComponent,Substitute a COC1COCCC1[NH2+]Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3 in the molecule halo with a nitro.,COC1COCCC1[NH2+]Cc1cc2cc(NO)c3c(c2o1)C1(CCCCC1)NC(=O)N3 +SubComponent,Substitute a halo in the molecule with a nitro.,COC1COCCC1[NH2+]Cc1cc2cc(NO)c3c(c2o1)C1(CCCCC1)NC(=O)N3 DelComponent,Please remove a halo from the molecule FC1Cc2cnc(Cl)cc2-c2cc3ccccc3n21.,FC1Cc2cnccc2-c2cc3ccccc3n21 LogP,Please optimize the molecule Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)cc1O to have a lower LogP value.,Oc1ccc(-c2nc(-c3ccccc3)c(F)[nH]2)cc1O MR,Optimize the molecule Cc1c(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cccc1OC(C)C to have a higher MR value.,Cc1c(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)ccc(C(=O)O)c1OC(C)C @@ -1110,8 +1110,8 @@ AtomNum,"There is a molecule with 13 carbon atoms, 2 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule consisting of 15 single bonds, 2 double bonds, 2 rotatable bonds, and 11 aromatic bonds.",O=C(c1ccsc1)N1CCC2(CCCN(C(=O)c3cnccn3)C2)C1 FunctionalGroup,There is a molecule consisting of and 1 benzene ring group.,CCCC[NH2+]CCCCOc1c(OC)cccc1OC AddComponent,Please add a benzene ring to the molecule C=CCc1ccccc1OCCCCn1c(CCCNC(=O)C2CCCO2)nc2ccccc21.,C=CCc1ccccc1OC(CCCn1c(CCCNC(=O)C2CCCO2)nc2ccccc21)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(F)c(S(=O)(=O)Nc2cccc(C)c2Br)cc1N with a nitrile.,Cc1cc(C#N)c(S(=O)(=O)Nc2cccc(C)c2Br)cc1N -DelComponent,Remove a Cc1ccc(C)c(N(CCCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 from the molecule halo.,Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 +SubComponent,Modify the molecule Cc1cc(F)c(S(=O)(=O)Nc2cccc(C)c2Br)cc1N by substituting a halo with a nitrile.,Cc1cc(C#N)c(S(=O)(=O)Nc2cccc(C)c2Br)cc1N +DelComponent,Remove a halo from the molecule Cc1ccc(C)c(N(CCCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.,Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 LogP,Please optimize the molecule CCCCC1(CC)CS(=O)(=O)c2cc(C[NH2+]CCP(=O)(OCC)OCC)c(OC)cc2C(c2ccccc2)N1 to have a lower LogP value.,CCCCC1(CC)CS(=O)(=O)c2cc(C[NH2+]CCP(=O)(OCC)OCC)c(OC)cc2CN1 MR,Modify the molecule COC(=O)c1c(OC)cc(C(F)F)nc1N to increase its MR value.,COC(=O)c1c(OC)cc(C(F)NO)nc1N QED,Please modify the molecule ClCC#Cc1ccc(Cl)cc1 to decrease its QED value.,ClC#CCCl @@ -1137,8 +1137,8 @@ AtomNum,"Please generate a molecule with 22 carbon atoms, 4 oxygen atoms, 3 nitr BondNum,"The molecule has 20 single bonds, 2 double bonds, 9 rotatable bonds, and 22 aromatic bonds.",CC(C)([NH3+])C(=O)NC(CCC(c1ccccc1)n1c(-c2ccccc2)nc2ccccc21)C(=O)N1CCCCC1 FunctionalGroup,"There is a molecule with 2 benzene ring groups, 2 amide groups, 1 thioether group, and 1 sulfide group.",CC(=O)NC(CSc1ccccc1)C(=O)NCc1ccccc1 AddComponent,Add a carboxyl to the molecule Cc1cc(C(=O)N2CCCCC2)ccc1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2Cl)CC1.,Cc1cc(C(=O)N2CCCCC2)ccc1NC(=O)CNC(=O)C1CC[NH+](C(CC(=O)O)C(=O)Nc2cc(C(=O)N3CCC(C)CC3)ccc2Cl)CC1 -SubComponent,Modify the molecule hydroxyl by substituting a NC(=O)C(CCC[NH+]=C(N)N)N(Cc1ccc(O)cc1)C(=O)c1ccc2ccccc2c1 with a carboxyl.,NC(=O)C(CCC[NH+]=C(N)N)N(Cc1ccc(C(=O)[OH])cc1)C(=O)c1ccc2ccccc2c1 -DelComponent,Remove a CCNC(=O)C(=O)NCNC(=O)Nc1ccc(O)cc1 from the molecule benzene ring.,CCNC(=O)C(=O)NCNC(=O)NO +SubComponent,Modify the molecule NC(=O)C(CCC[NH+]=C(N)N)N(Cc1ccc(O)cc1)C(=O)c1ccc2ccccc2c1 by substituting a hydroxyl with a carboxyl.,NC(=O)C(CCC[NH+]=C(N)N)N(Cc1ccc(C(=O)[OH])cc1)C(=O)c1ccc2ccccc2c1 +DelComponent,Remove a benzene ring from the molecule CCNC(=O)C(=O)NCNC(=O)Nc1ccc(O)cc1.,CCNC(=O)C(=O)NCNC(=O)NO LogP,Please modify the molecule COc1ccc(C(=O)COC(=O)c2cc(F)ccc2Br)cc1F to decrease its LogP value.,COc1ccc(C(=O)COC(=O)c2cc(NO)ccc2Br)cc1F MR,Optimize the molecule O=C(NO)c1ccc(OCc2cccc(Cl)c2)cc1 to have a higher MR value.,O=C(NO)c1ccc(OCc2cccc(Cl)c2)c(O)c1 QED,Modify the molecule Cn1c2c(c3ccccc31)C(c1ccc(Cl)cc1)C=CC2 to increase its QED value.,Cn1c2c(c3ccccc31)C(c1ccc(C#N)cc1)C=CC2 @@ -1156,7 +1156,7 @@ BondNum,"Please generate a molecule composed of 43 single bonds, 8 double bonds, FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 ketone group, 1 ester group, 1 amide group, and 1 halo group.",CC(C)(C)C(=O)COC(=O)CCNC(=O)c1ccc(Br)cc1 AddComponent,Modify the molecule CCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 by adding a carboxyl.,CCC(C)NC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1C(=O)O SubComponent,Substitute a hydroxyl in the molecule Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ccccc2)C(O)C1O with a nitro.,Nc1ncnc2c1ncn2C1OC(C(=O)NCc2ccccc2)C(NO)C1O -DelComponent,Modify the molecule hydroxyl by removing a OC(Cn1ccnc1)c1cccc(-c2ccccc2)c1.,c1ccc(-c2cccc(CCn3ccnc3)c2)cc1 +DelComponent,Modify the molecule OC(Cn1ccnc1)c1cccc(-c2ccccc2)c1 by removing a hydroxyl.,c1ccc(-c2cccc(CCn3ccnc3)c2)cc1 LogP,Modify the molecule C[NH2+]C(COC1CCOC1)c1ccccc1 to decrease its LogP value.,C[NH2+]CCOC1CCOC1 MR,Please optimize the molecule Cc1ccc(-n2c(SCC=Cc3ccccc3)nnc2-c2ccncc2)cc1 to have a lower MR value.,Cn1c(SCC=Cc2ccccc2)nnc1-c1ccncc1 QED,Optimize the molecule C[NH2+]C(Cc1c(C)nn(C)c1Cl)c1ncc(Br)cc1Br to have a lower QED value.,C[NH2+]C(Cc1c(CO)nn(C)c1Cl)c1ncc(Br)cc1Br @@ -1164,8 +1164,8 @@ AtomNum,"The molecule is composed of 24 carbon atoms, 3 oxygen atoms, 2 nitrogen BondNum,"The molecule contains 17 single bonds, 3 double bonds, and 11 rotatable bonds.",C=CCCC1C(CCCC)C1CCOC(=O)NCC=C FunctionalGroup,The molecule is composed of and 1 hydroxyl group.,CC(CO)C(C)[NH2+]C1CCCc2occc21 AddComponent,Add a benzene ring to the molecule C[NH+](C)CCc1ccc(NC(=O)c2cc(F)c(F)c([O-])c2F)cc1.,C[NH+](CCc1ccc(NC(=O)c2cc(F)c(F)c([O-])c2F)cc1)Cc1ccccc1 -SubComponent,Substitute a CCOc1ccc(N2C(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccc(Br)cc34)N(CC(=O)OC)C2=S)cc1 in the molecule halo with a thiol.,CCOc1ccc(N2C(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccc(S)cc34)N(CC(=O)OC)C2=S)cc1 -DelComponent,Modify the molecule amide by removing a CSCC(=O)N1CCCC(CCC(=O)N2CCCC2)C1.,CSC1CCCC1CCC(=O)N1CCCC1 +SubComponent,Substitute a halo in the molecule with a thiol.,CCOc1ccc(N2C(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccc(S)cc34)N(CC(=O)OC)C2=S)cc1 +DelComponent,Modify the molecule CSCC(=O)N1CCCC(CCC(=O)N2CCCC2)C1 by removing a amide.,CSC1CCCC1CCC(=O)N1CCCC1 LogP,Please optimize the molecule Cc1ccc2oc(=O)c3cc(C(=O)N4CC(C)CC(C)C4)sc3c2c1 to have a higher LogP value.,Cc1ccc2oc(=O)c3cc(C(=O)N4CC(C)CC(Cc5ccccc5)C4)sc3c2c1 MR,Please optimize the molecule COC(=O)C1CCCC[NH+]1CCOc1ccc(F)cc1 to have a higher MR value.,COC(=O)C1CCCC[NH+]1CC(N)Oc1ccc(F)cc1 QED,Please modify the molecule COCc1cc(NCC(C)(O)C(C)C)nc(C(C)(C)C)n1 to decrease its QED value.,CC(=O)C(C)(CNc1cc(COC)nc(C(C)(C)C)n1)C(C)C @@ -1183,7 +1183,7 @@ BondNum,"The molecule is composed of 11 single bonds, 1 double bond, 6 rotatable FunctionalGroup,"Please generate a molecule with 3 benzene ring groups, and 1 hydroxyl group.",CCCCCC(C)(Pc1ccc(C)cc1C=Nc1ccccc1)c1cc(C(C)(C)C)cc(C)c1O AddComponent,Modify the molecule O=C(OCC(=O)N1CCCCCCC1)c1cc(O)c2ccccc2c1O by adding a benzene ring.,O=C(OCC(=O)N1CCCCCC(c2ccccc2)C1)c1cc(O)c2ccccc2c1O SubComponent,Substitute a hydroxyl in the molecule C[NH+]=C(NCCc1ccc(OC)c(OC)c1)NCc1ccc(C[NH+]2CCC(O)CC2)cc1 with a nitrile.,C[NH+]=C(NCCc1ccc(OC)c(OC)c1)NCc1ccc(C[NH+]2CCC(C#N)CC2)cc1 -DelComponent,Please remove a CN(CC(=O)NC1CC1)C(=O)C[NH+]1CCN(Cc2ccc(Cl)s2)CC1 from the molecule halo.,CN(CC(=O)NC1CC1)C(=O)C[NH+]1CCN(Cc2cccs2)CC1 +DelComponent,Please remove a halo from the molecule CN(CC(=O)NC1CC1)C(=O)C[NH+]1CCN(Cc2ccc(Cl)s2)CC1.,CN(CC(=O)NC1CC1)C(=O)C[NH+]1CCN(Cc2cccs2)CC1 LogP,Modify the molecule C[NH2+]C1(C(N)=O)CCC(N(C)CC(F)(F)F)C1 to decrease its LogP value.,C[NH2+]C1(C(N)=O)CCC(N(C)CC(F)(F)C#N)C1 MR,Modify the molecule Oc1cccc(-c2cc(-c3ccsc3)nc3c2Cc2ccccc2-3)c1 to have a higher MR value.,O=C(O)c1c(-c2ccsc2)nc2c(c1-c1cccc(O)c1)Cc1ccccc1-2 QED,Modify the molecule COc1ccc2c(c1)N(C(=O)CCCN1C(=O)c3ccccc3C1=O)CCC2O to decrease its QED value.,COc1ccc2c(c1)N(C(=O)CCCN1C(=O)c3ccccc3C1=O)CCC2C(=O)[OH] @@ -1192,7 +1192,7 @@ BondNum,"There is a molecule with 8 single bonds, 2 double bonds, 3 rotatable bo FunctionalGroup,"The molecule has 3 benzene ring groups, 1 hydroxyl group, 1 ketone group, 1 amine group, and 1 halo group.",CCN(CC)c1ccc(C2C(=C(O)c3ccccc3)C(=[NH2+])N(c3cccc(Br)c3)C3=C2C(=O)CCC3)cc1 AddComponent,Modify the molecule CCCSC1([N+](=O)[O-])C=CC(=N)C(NC(=[NH+]C(=O)OC)SC)=C1Cc1ccccc1 by adding a amine.,CCCSC1([N+](=O)[O-])C=CC(=N)C(NC(=[NH+]C(=O)OC)SC)=C1Cc1ccccc1N SubComponent,Please substitute a halo in the molecule CCCCCOc1c(OC)c(Br)cc(Br)c1OC with a nitro.,CCCCCOc1c(OC)c(Br)cc(NO)c1OC -DelComponent,Please remove a CCc1cccc2nc(C(F)(F)F)n(C)c12 from the molecule halo.,CCc1cccc2nc(C(F)F)n(C)c12 +DelComponent,Please remove a halo from the molecule CCc1cccc2nc(C(F)(F)F)n(C)c12.,CCc1cccc2nc(C(F)F)n(C)c12 LogP,Optimize the molecule CCCOc1ccc(C(=O)NC2CCCCCC2O)cc1 to have a higher LogP value.,CCCOc1ccc(C(=O)NC2CCCCCC2)cc1 MR,Optimize the molecule CCC(=O)NCC(=O)C(C)C(C)=O to have a lower MR value.,CCC(=O)C(C)C(C)=O QED,Modify the molecule COc1ccc(OC)c(C2[NH2+]CC2(C)C)c1 to increase its QED value.,COc1ccc(OC)c(C2[NH2+]C(c3ccccc3)C2(C)C)c1 @@ -1218,8 +1218,8 @@ AtomNum,"There is a molecule composed of 30 carbon atoms, and 9 oxygen atoms.",C BondNum,"The molecule has 6 single bonds, 1 double bond, 1 triple bond, 2 rotatable bonds, and 6 aromatic bonds.",N#Cc1c(C=O)cc(I)nc1C(F)F FunctionalGroup,"The molecule consists of 3 benzene ring groups, 1 amide group, 1 amine group, 2 halo groups, and 1 sulfide group.",CCCN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)c(OCC)c2)SC1=[NH+]c1ccc(Cl)cc1 AddComponent,Modify the molecule CCOC(=O)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1C(O)CC(C)(C)C2 by adding a nitrile.,CCOC(=O)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1C(O)CC(C)(CC#N)C2 -SubComponent,Modify the molecule halo by substituting a C=CCOc1cccc(NC(=O)c2ccc(C)c(Br)c2)c1 with a hydroxyl.,C=CCOc1cccc(NC(=O)c2ccc(C)c(O)c2)c1 -DelComponent,Please remove a CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)CC1 from the molecule amide.,CC(C)(C)OC(=O)N1CCC(c2ccc(S(=O)(=O)N3CCCC3)s2)C1 +SubComponent,Modify the molecule C=CCOc1cccc(NC(=O)c2ccc(C)c(Br)c2)c1 by substituting a halo with a hydroxyl.,C=CCOc1cccc(NC(=O)c2ccc(C)c(O)c2)c1 +DelComponent,Please remove a amide from the molecule CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)CC1.,CC(C)(C)OC(=O)N1CCC(c2ccc(S(=O)(=O)N3CCCC3)s2)C1 LogP,Optimize the molecule N#CCCC(C#N)Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O to have a lower LogP value.,N#CCCC(C#N)Cn1nc(-c2ccccc2)cc(C(F)F)c1=O MR,Modify the molecule CC(=O)Nc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)cc1 to decrease its MR value.,CC(=O)Nc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(C(F)F)c1)Cc1ccc(C2CC2)cc1 QED,Optimize the molecule COc1ccc(OC)c(-c2csc(NC(=O)c3cccnc3Sc3ccccc3)n2)c1 to have a higher QED value.,COc1ccc(OC)c(-c2csc(NC(=O)c3cccnc3S)n2)c1 @@ -1227,7 +1227,7 @@ AtomNum,"There is a molecule composed of 24 carbon atoms, 7 oxygen atoms, 4 nitr BondNum,"The molecule is composed of 11 single bonds, 7 rotatable bonds, and 6 aromatic bonds.",CC[NH+](CC(O)c1ccccc1)C(C)COC FunctionalGroup,"The molecule contains 1 benzene ring group, 1 hydroxyl group, 1 amide group, and 1 halo group.",[NH3+]C1(C(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)CC1 AddComponent,Add a amine to the molecule COC(=O)CCNC(=O)N1CCC(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.,COC(=O)CCNC(=O)N1CCC(N)(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1 -SubComponent,Modify the molecule nitro by substituting a Cc1nn(Cc2ccc(C=CC(=O)c3nn(C)cc3[N+](=O)[O-])o2)c(C)c1[N+](=O)[O-] with a thiol.,Cc1nn(Cc2ccc(C=CC(=O)c3nn(C)cc3[SH]=O)o2)c(C)c1[N+](=O)[O-] +SubComponent,Modify the molecule Cc1nn(Cc2ccc(C=CC(=O)c3nn(C)cc3[N+](=O)[O-])o2)c(C)c1[N+](=O)[O-] by substituting a nitro with a thiol.,Cc1nn(Cc2ccc(C=CC(=O)c3nn(C)cc3[SH]=O)o2)c(C)c1[N+](=O)[O-] DelComponent,Please remove a benzene ring from the molecule C=C(C)[NH+]1CCc2nc(C3CCC3)c(-c3nn[n-]n3)c(-c3cccc(Cl)c3)c2C1.,C=C(C)[NH+]1CCc2nc(C3CCC3)c(-c3nn[n-]n3)c(Cl)c2C1 LogP,Please optimize the molecule Cc1nc(-c2ncn[nH]2)sc1C(=O)N1CCCC(C(F)(F)F)C1 to have a lower LogP value.,Cc1nc(-c2ncn[nH]2)sc1C(=O)N1CCCC(C(O)(F)F)C1 MR,Please optimize the molecule COCC(C)Nc1cccc(OC(F)F)c1 to have a lower MR value.,COCC(C)Nc1cccc(OCF)c1 @@ -1237,7 +1237,7 @@ BondNum,"The molecule has 5 single bonds, 5 rotatable bonds, and 49 aromatic bon FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 5 hydroxyl groups, and 1 amine group.",O=S(=S)(OO)c1ccc(N=Nc2c(S(O)(O)O)cc3ccc(Nc4ccccc4)cc3c2O)cc1 AddComponent,Add a benzene ring to the molecule N#Cc1nc2ccc(F)c(F)c2n1-c1ccncc1.,N#Cc1nc2ccc(F)c(F)c2n1-c1ccnc(-c2ccccc2)c1 SubComponent,Substitute a halo in the molecule O=C(Nc1ccccc1)c1nc(C(Cl)(Cl)Cl)no1 with a nitrile.,N#CC(Cl)(Cl)c1noc(C(=O)Nc2ccccc2)n1 -DelComponent,Please remove a CCCCCC=CCC=CCCCCCC=CC(=O)CCC=O from the molecule aldehyde.,CCCCCC=CCC=CCCCCCC=CC(C)=O +DelComponent,Please remove a aldehyde from the molecule CCCCCC=CCC=CCCCCCC=CC(=O)CCC=O.,CCCCCC=CCC=CCCCCCC=CC(C)=O LogP,Modify the molecule CCOC(=O)C(CC(=O)Cc1ccccc1)[P+]([O-])(OCC)OCC to decrease its LogP value.,CCOC(=O)C(CC(C)=O)[P+]([O-])(OCC)OCC MR,Please modify the molecule O=C(CCN1C(=O)NC2(CCCCC2)C1=O)NCc1ccc(F)cc1 to decrease its MR value.,O=C(CCC(=O)NC1CCCC1)NCc1ccc(F)cc1 QED,Modify the molecule C[NH+](CCc1ccccc1C(=O)[O-])Cc1ccc2c(c1)OCCO2 to have a lower QED value.,C[NH+](CCC(=O)[O-])Cc1ccc2c(c1)OCCO2 @@ -1263,7 +1263,7 @@ AtomNum,"There is a molecule composed of 6 carbon atoms, 1 oxygen atom, and 1 br BondNum,"The molecule consists of 15 single bonds, 2 double bonds, 4 rotatable bonds, and 16 aromatic bonds.",O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccsc3c(=O)s2)C1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 ketone group, 2 amine groups, and 1 sulfide group.",CC(=O)c1ccc(NC(C)c2cc(C)sc2C)cc1N AddComponent,Add a hydroxyl to the molecule O=C1CCC(NC(=O)c2cccc3c2NCCN3)C(=O)N1.,O=C1CCC(O)(NC(=O)c2cccc3c2NCCN3)C(=O)N1 -SubComponent,Modify the molecule halo by substituting a CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cnn(-c2ccccc2)c1C with a nitro.,CCCOc1ccc(C(F)(F)NO)cc1NC(=O)c1cnn(-c2ccccc2)c1C +SubComponent,Modify the molecule CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cnn(-c2ccccc2)c1C by substituting a halo with a nitro.,CCCOc1ccc(C(F)(F)NO)cc1NC(=O)c1cnn(-c2ccccc2)c1C DelComponent,Remove a halo from the molecule Nc1cn2ccnc2c(Oc2cc(Br)ccc2F)n1.,Nc1cn2ccnc2c(Oc2ccccc2F)n1 LogP,Modify the molecule CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 to have a lower LogP value.,CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(S)c1OCC(=O)Nc1ccccc1 MR,Please modify the molecule C[NH+]=C(NCCCn1cnc2ccccc21)NCc1ccnn1C to increase its MR value.,C[NH+]=C(NCCCn1cnc2cccc(N)c21)NCc1ccnn1C @@ -1272,8 +1272,8 @@ AtomNum,"There is a molecule consisting of 26 carbon atoms, 2 oxygen atoms, 2 ni BondNum,"Please generate a molecule with 9 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",CC(Nc1cc(Cl)ccc1C(=O)N(C)C)c1cncs1 FunctionalGroup,There is a molecule consisting of and 1 amide group.,O=C(NCCC1=CC[NH2+]CC1)c1cc2ccccc2[nH]1 AddComponent,Please add a carboxyl to the molecule COc1ccc(-n2ncc3cnc(Nc4ccc5c(c4)OCCCO5)nc32)cc1.,COc1ccc(-n2ncc3cnc(Nc4cc5c(cc4C(=O)O)OCCCO5)nc32)cc1 -SubComponent,Modify the molecule halo by substituting a CC([NH3+])C1CCN(c2cn[nH]c(=O)c2Cl)C1 with a thiol.,CC([NH3+])C1CCN(c2cn[nH]c(=O)c2S)C1 -DelComponent,Modify the molecule amide by removing a COCCNC(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1.,COCCSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 +SubComponent,Modify the molecule CC([NH3+])C1CCN(c2cn[nH]c(=O)c2Cl)C1 by substituting a halo with a thiol.,CC([NH3+])C1CCN(c2cn[nH]c(=O)c2S)C1 +DelComponent,Modify the molecule COCCNC(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 by removing a amide.,COCCSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 LogP,Optimize the molecule CC[NH2+]C(Cc1cccc(F)c1)c1cc(C)c(F)c(C)c1 to have a lower LogP value.,Cc1cc(C(Cc2cccc(F)c2)[NH2+]C(C)CC=O)cc(C)c1F MR,Modify the molecule O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)NCC1CCCO1 to increase its MR value.,O=C(CSc1c2c(nc3ccc(Cl)cc13)CCC(O)C2)NCC1CCCO1 QED,Modify the molecule CCC(COC)NC(=O)CCC(CC[NH3+])C(C)C to have a lower QED value.,CCC(COC)NC(=O)C(O)CC(CC[NH3+])C(C)C @@ -1281,7 +1281,7 @@ AtomNum,"Please generate a molecule composed of 16 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule composed of 33 single bonds, 3 double bonds, 14 rotatable bonds, and 24 aromatic bonds.",COc1ccc(C(OCCN(CC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O[Si](C)(C)C(C)(C)C)C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1 FunctionalGroup,"There is a molecule with 2 benzene ring groups, and 4 amide groups.",Cc1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)N4CCCC4)c3C)CC2)cc1C AddComponent,Please add a hydroxyl to the molecule Cc1nn(CC(C)C)c(C)c1CC(=O)NCCc1nc2ccccc2[nH]1.,Cc1c(CC(=O)NCCc2nc3ccccc3[nH]2)c(CO)nn1CC(C)C -SubComponent,Substitute a Cc1cc(C(N)=S)cc(Nc2c(F)cc(Br)cc2F)n1 in the molecule halo with a nitrile.,Cc1cc(C(N)=S)cc(Nc2c(F)cc(Br)cc2C#N)n1 +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1cc(C(N)=S)cc(Nc2c(F)cc(Br)cc2C#N)n1 DelComponent,Please remove a benzene ring from the molecule CCn1c(COc2ccccc2C(F)(F)F)c[nH+]c1N.,CCn1c(COC(F)(F)F)c[nH+]c1N LogP,Modify the molecule Cn1ncc2c1CCCC2NC(=O)N1CCC(O)C12CCCC2 to decrease its LogP value.,Cn1ncc2c1CCCC2NC(=O)N1CCC(NO)C12CCCC2 MR,Please modify the molecule CC(C)COC(C)c1noc(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1 to decrease its MR value.,CC(C)COC(C)c1noc(-c2ccc(-c3noc(C(F)F)n3)cc2)n1 @@ -1290,7 +1290,7 @@ AtomNum,"The molecule contains 9 carbon atoms, and 4 nitrogen atoms.",C1=CC(c2cn BondNum,"There is a molecule consisting of 17 single bonds, 3 double bonds, 8 rotatable bonds, and 12 aromatic bonds.",CCS(=O)(=O)N(CC(=O)Nc1ccc(OC(C)C)cc1)c1ccc2c(c1)OCCO2 FunctionalGroup,"Please generate a molecule with 1 amide group, and 3 halo groups.",NC(=O)N1CCCC(C(=O)Nc2ccc(OCC(F)(F)F)nc2)C1 AddComponent,Please add a hydroxyl to the molecule CC(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1.,O=C(CO)N1CCCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1 -SubComponent,Substitute a CCC(CC)(CO)[NH2+]Cc1ccc(C)c(Cl)c1 in the molecule hydroxyl with a aldehyde.,CC(=O)CC(CC)(CC)[NH2+]Cc1ccc(C)c(Cl)c1 +SubComponent,Substitute a hydroxyl in the molecule with a aldehyde.,CC(=O)CC(CC)(CC)[NH2+]Cc1ccc(C)c(Cl)c1 DelComponent,Please remove a halo from the molecule COc1ccc2c(c1)sc(=NC(=O)c1ccccc1Cl)n2C.,COc1ccc2c(c1)sc(=NC(=O)c1ccccc1)n2C LogP,Please modify the molecule N#CC1CC=CCC1NC(=O)c1ccc([N+](=O)[O-])cc1 to increase its LogP value.,CC(=O)C1CC=CCC1NC(=O)c1ccc([N+](=O)[O-])cc1 MR,Optimize the molecule CC(NC(=O)c1ccc(SC(F)(F)F)cc1)c1cccs1 to have a lower MR value.,CC(NC(=O)c1ccc(SC(F)F)cc1)c1cccs1 @@ -1299,7 +1299,7 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, 3 oxygen atoms, 4 ni BondNum,"There is a molecule composed of 8 single bonds, 2 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",Cc1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)c(F)c1 FunctionalGroup,"There is a molecule consisting of 1 hydroxyl group, and 1 amide group.",Cc1nc(C(=O)N2CCCC(C)(O)C2)c(C)o1 AddComponent,Please add a thiol to the molecule OCc1nccn1N=Cc1ccccc1.,OCc1nccn1N=Cc1ccc(S)cc1 -SubComponent,Modify the molecule hydroxyl by substituting a O=S(=O)(Cc1cccc(CO)c1)Nc1cncnc1 with a halo.,O=S(=O)(Cc1cccc(CF)c1)Nc1cncnc1 +SubComponent,Modify the molecule O=S(=O)(Cc1cccc(CO)c1)Nc1cncnc1 by substituting a hydroxyl with a halo.,O=S(=O)(Cc1cccc(CF)c1)Nc1cncnc1 DelComponent,Modify the molecule C#CC(C)[NH2+]C(CN)CCc1ccccc1 by removing a benzene ring.,C#CC(C)[NH2+]C(CC)CN LogP,Please modify the molecule COc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)C(C)C(=O)NCC(C)C)c1 to decrease its LogP value.,COc1cccc(CN(C(=O)CSc2ccccc2)C(C)C(=O)NCC(C)C)c1 MR,Modify the molecule [NH3+]C(CO)c1cc(F)ccc1OC1CC1 to have a higher MR value.,[NH3+]C(CO)c1cc(F)cc(C(=O)O)c1OC1CC1 @@ -1327,7 +1327,7 @@ BondNum,"Please generate a molecule with 14 single bonds, 3 double bonds, 5 rota FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",CONC(=O)c1ccc(C)c(-n2cnc3ccc(OCC[NH+]4CCCC4)cc3c2=O)c1 AddComponent,Modify the molecule CCNC(=[NH+]Cc1ccccc1C)N1CCC(C)C(n2ccnc2)C1 by adding a hydroxyl.,CCNC(=[NH+]Cc1ccccc1C)N1CC(O)C(C)C(n2ccnc2)C1 SubComponent,Modify the molecule O=C([O-])C=Cc1[nH]c(=O)ccc1O by substituting a hydroxyl with a carboxyl.,O=C([O-])C=Cc1[nH]c(=O)ccc1C(=O)[OH] -DelComponent,Modify the molecule hydroxyl by removing a CC1=CC2(OC3OC(CO)C(O)C(O)C3O)CC(C)C(=O)C2C(C)(O)C12CC2.,CC1=CC2(OC3OC(CO)C(O)C(O)C3O)CC(C)C(=O)C2C(C)C12CC2 +DelComponent,Modify the molecule CC1=CC2(OC3OC(CO)C(O)C(O)C3O)CC(C)C(=O)C2C(C)(O)C12CC2 by removing a hydroxyl.,CC1=CC2(OC3OC(CO)C(O)C(O)C3O)CC(C)C(=O)C2C(C)C12CC2 LogP,Modify the molecule CC1CCCN(C(=O)C2CC2c2ccccc2F)C1 to have a higher LogP value.,CC1CCCC2(c3ccccc3F)CC12 MR,Please modify the molecule CCN(CC)N=Nc1ccc(C(F)(F)F)cc1I to increase its MR value.,CC(=O)C(F)(F)c1ccc(N=NN(CC)CC)c(I)c1 QED,Please modify the molecule C[NH+](CC(=O)Nc1nccs1)Cc1ccc(OC(F)F)cc1 to decrease its QED value.,C[NH+](CC(=O)Nc1nccs1)Cc1ccc(OCF)cc1 @@ -1335,8 +1335,8 @@ AtomNum,"Please generate a molecule composed of 13 carbon atoms, 3 oxygen atoms, BondNum,"The molecule is composed of 9 single bonds, 4 rotatable bonds, and 11 aromatic bonds.",CC(C)[NH2+]Cc1cc(-c2cc(F)c(Cl)cc2Cl)on1 FunctionalGroup,"The molecule consists of 1 hydroxyl group, and 2 amine groups.",Cc1ccnc(NCC2CCCCC2CO)c1N AddComponent,Please add a carboxyl to the molecule CCn1c(C)cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c1C.,CCn1c(C)c(C(=O)O)c(C(=O)OCC(=O)Nc2cccc(Br)c2)c1C -SubComponent,Modify the molecule halo by substituting a CCOc1cc(F)cc(F)c1I with a thiol.,CCOc1cc(S)cc(F)c1I -DelComponent,Modify the molecule amine by removing a CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2cn3ccccc3[nH+]2)c1.,CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)CCc2cn3ccccc3[nH+]2)c1 +SubComponent,Modify the molecule CCOc1cc(F)cc(F)c1I by substituting a halo with a thiol.,CCOc1cc(S)cc(F)c1I +DelComponent,Modify the molecule CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2cn3ccccc3[nH+]2)c1 by removing a amine.,CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)CCc2cn3ccccc3[nH+]2)c1 LogP,Please optimize the molecule CC(=CCO)CCC=C(C)COCc1cccc(C(=O)c2ccccc2)c1 to have a higher LogP value.,CC(=CCC(C(C)=CCO)c1ccccc1)COCc1cccc(C(=O)c2ccccc2)c1 MR,Please modify the molecule Cc1nonc1NC(=O)C[NH+]1CCN(C)CC1 to decrease its MR value.,Cc1nonc1[NH+]1CCN(C)CC1 QED,Please optimize the molecule CC1C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)N1Cc1ccncc1Nc1ccccc1 to have a lower QED value.,CC1C(=O)N(c2ccc(OC(F)(F)C#N)cc2)C(=O)N1Cc1ccncc1Nc1ccccc1 @@ -1345,7 +1345,7 @@ BondNum,"There is a molecule composed of 14 single bonds, 1 triple bond, 3 rotat FunctionalGroup,The molecule has and 1 sulfide group.,COc1ccc2nc(C3CCC(C(=O)[O-])C3)sc2c1 AddComponent,Please add a hydroxyl to the molecule Cc1cccc(-c2nnc3c(C)c(C)[nH]n23)c1.,Cc1cccc(-c2nnc3c(CO)c(C)[nH]n23)c1 SubComponent,Please substitute a nitrile in the molecule N#Cc1ccc(CNc2nc(-c3ccccc3)ns2)c(F)c1 with a halo.,Fc1cc(Cl)ccc1CNc1nc(-c2ccccc2)ns1 -DelComponent,Modify the molecule amide by removing a CC(C)NC(=O)Cn1cnc2cc(C(=O)[O-])ccc21.,CC(C)n1cnc2cc(C(=O)[O-])ccc21 +DelComponent,Modify the molecule CC(C)NC(=O)Cn1cnc2cc(C(=O)[O-])ccc21 by removing a amide.,CC(C)n1cnc2cc(C(=O)[O-])ccc21 LogP,Modify the molecule CNc1nnc(SC(C)C(=O)NC(C)C)s1 to have a higher LogP value.,CC(C)NC(=O)C(C)Sc1nnc(NCc2ccccc2)s1 MR,Please optimize the molecule CC1(C)CN(C(CO)C([NH3+])C2CC2)CCO1 to have a lower MR value.,CC(C([NH3+])C1CC1)N1CCOC(C)(C)C1 QED,Optimize the molecule CC(=O)CNC(=O)c1cc(N)cc(F)c1Cl to have a higher QED value.,CC(=O)C(NC(=O)c1cc(N)cc(F)c1Cl)c1ccccc1 @@ -1353,8 +1353,8 @@ AtomNum,"The molecule contains 16 carbon atoms, 2 oxygen atoms, 2 nitrogen atoms BondNum,"The molecule contains 32 single bonds, 5 double bonds, 9 rotatable bonds, and 18 aromatic bonds.",Cc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)N4CCCC4)c3C)CC2)cc1 FunctionalGroup,There is a molecule consisting of and 1 amide group.,CC(C)CCNC(=O)COC1CCC[NH2+]C1 AddComponent,Add a benzene ring to the molecule [C-]#[N+]C(C#N)=C(C)c1ccc2cc(N3CC[NH2+]CC3)ccc2c1.,[C-]#[N+]C(C#N)=C(C)c1ccc2cc(N3CC[NH2+]CC3c3ccccc3)ccc2c1 -SubComponent,Modify the molecule halo by substituting a COC(=O)c1cc(Br)ccc1OC(C)C with a hydroxyl.,COC(=O)c1cc(O)ccc1OC(C)C -DelComponent,Please remove a CC(C)[NH2+]CC1(Cc2ccccc2Br)CCCC1 from the molecule halo.,CC(C)[NH2+]CC1(Cc2ccccc2)CCCC1 +SubComponent,Modify the molecule COC(=O)c1cc(Br)ccc1OC(C)C by substituting a halo with a hydroxyl.,COC(=O)c1cc(O)ccc1OC(C)C +DelComponent,Please remove a halo from the molecule CC(C)[NH2+]CC1(Cc2ccccc2Br)CCCC1.,CC(C)[NH2+]CC1(Cc2ccccc2)CCCC1 LogP,Please modify the molecule CC1(C)C2CN(C(=O)NCCc3cccc(O)c3)CC21 to increase its LogP value.,CC1(C)C2CN(C(=O)NCCc3cccc(NO)c3)CC21 MR,Modify the molecule COc1c(C)ccc(C(C)CCB2OC(C)(C)C(C)(C)O2)c1OC to have a higher MR value.,COc1c(C)ccc(C(CCB2OC(C)(C)C(C)(C)O2)Cc2ccccc2)c1OC QED,Modify the molecule FC(F)(F)CCCN1CCC[NH2+]C2(CCCCC2)C1 to decrease its QED value.,FC(F)CCCN1CCC[NH2+]C2(CCCCC2)C1 @@ -1362,7 +1362,7 @@ AtomNum,"The molecule contains 11 carbon atoms, 4 oxygen atoms, and 1 sulfur ato BondNum,"Please generate a molecule with 10 single bonds, 3 rotatable bonds, and 22 aromatic bonds.",Clc1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1 FunctionalGroup,The molecule contains and 1 sulfide group.,C[NH2+]Cc1cc(C[NH+]2CCCN(C)CC2C)c(C)s1 AddComponent,Please add a hydroxyl to the molecule N#Cc1cccc(CNC(=O)C2C=CC([NH3+])C2)c1.,N#Cc1cc(O)cc(CNC(=O)C2C=CC([NH3+])C2)c1 -SubComponent,Modify the molecule nitrile by substituting a COc1cccc(CNc2ccc(C#N)cc2Br)c1F with a nitro.,COc1cccc(CNc2ccc(NO)cc2Br)c1F +SubComponent,Modify the molecule COc1cccc(CNc2ccc(C#N)cc2Br)c1F by substituting a nitrile with a nitro.,COc1cccc(CNc2ccc(NO)cc2Br)c1F DelComponent,Remove a amine from the molecule CC1CC1C(Cc1ccc(Cl)cc1F)NN.,CC1CC1C(N)Cc1ccc(Cl)cc1F LogP,Please optimize the molecule O=C(NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)N(Cc1cncs1)C(=O)[O-])OCc1cncs1 to have a higher LogP value.,CC(=O)C(CC(Cc1ccccc1)N(Cc1cncs1)C(=O)[O-])C(Cc1ccccc1)NC(=O)OCc1cncs1 MR,Please modify the molecule COc1cc(C2C(c3cccc(OC)c3OC)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)ccc1OCC(C)C to decrease its MR value.,COc1cc(C2C(c3cccc(OC)c3OC)=CC(=O)N2c2ccc(C(C)=O)cc2)ccc1OCC(C)C @@ -1381,7 +1381,7 @@ BondNum,"There is a molecule with 15 single bonds, 2 double bonds, 6 rotatable b FunctionalGroup,There is a molecule composed of and 1 amine group.,CC(C)c1nc(=O)cc(N)[nH]1 AddComponent,Please add a benzene ring to the molecule Cc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)ccc1O.,Cc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3C(c3ccccc3)C3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)ccc1O SubComponent,Please substitute a hydroxyl in the molecule Oc1ccc(CCC[NH2+]Cc2ccco2)c(O)c1 with a aldehyde.,CC(=O)c1ccc(CCC[NH2+]Cc2ccco2)c(O)c1 -DelComponent,Modify the molecule halo by removing a O=C([O-])CC(Sc1nc2cc(C(F)(F)F)ccc2s1)C(=O)[O-].,O=C([O-])CC(Sc1nc2cc(C(F)F)ccc2s1)C(=O)[O-] +DelComponent,Modify the molecule O=C([O-])CC(Sc1nc2cc(C(F)(F)F)ccc2s1)C(=O)[O-] by removing a halo.,O=C([O-])CC(Sc1nc2cc(C(F)F)ccc2s1)C(=O)[O-] LogP,Optimize the molecule CC[NH+]1CCN(c2ccc(NC(=O)c3cccc4c3OC(C)C4C)cc2)CC1 to have a lower LogP value.,CC[NH+]1CCN(NC(=O)c2cccc3c2OC(C)C3C)CC1 MR,Modify the molecule Cc1ccc(Cl)cc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(CC[NH+]2CC(CF)C2)cc1 to increase its MR value.,Cc1ccc(C(=O)[OH])cc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(CC[NH+]2CC(CF)C2)cc1 QED,Modify the molecule O=C(OCc1cccc(Cl)c1)C(C(=O)OCc1cccc(Cl)c1)=c1ccc(=C(C(=O)OCc2cccc(Cl)c2)C(=O)OCc2cccc(Cl)c2)cc1 to have a higher QED value.,O=C(OCc1cccc(O)c1)C(C(=O)OCc1cccc(Cl)c1)=c1ccc(=C(C(=O)OCc2cccc(Cl)c2)C(=O)OCc2cccc(Cl)c2)cc1 @@ -1389,8 +1389,8 @@ AtomNum,"The molecule is composed of 19 carbon atoms, 1 oxygen atom, 1 nitrogen BondNum,"Please generate a molecule with 7 single bonds, 1 double bond, 4 rotatable bonds, and 17 aromatic bonds.",Cc1ccc(NC(=O)c2cccc(Nc3nccs3)c2)cc1C FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, and 1 sulfide group.",CC([NH2+]CC(=O)N(C)Cc1nc2ccccc2s1)c1ccccc1 AddComponent,Modify the molecule COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CC[NH+](CCCSc4cccc(F)c4F)CC3)c2c1 by adding a benzene ring.,COc1ccc2ncc(Cl)c(C(O)(CCC3(CO)CC[NH+](CCCSc4cccc(F)c4F)CC3)c3ccccc3)c2c1 -SubComponent,Modify the molecule halo by substituting a O=C(COC(C(F)(F)F)C(F)(F)F)c1ccc(F)c(F)c1 with a thiol.,O=C(COC(C(F)(F)F)C(F)(F)S)c1ccc(F)c(F)c1 -DelComponent,Please remove a CCN(Cc1ccccc1)C(=O)CI from the molecule benzene ring.,CCN(C)C(=O)CI +SubComponent,Modify the molecule O=C(COC(C(F)(F)F)C(F)(F)F)c1ccc(F)c(F)c1 by substituting a halo with a thiol.,O=C(COC(C(F)(F)F)C(F)(F)S)c1ccc(F)c(F)c1 +DelComponent,Please remove a benzene ring from the molecule CCN(Cc1ccccc1)C(=O)CI.,CCN(C)C(=O)CI LogP,Optimize the molecule CCn1c(C)nc(-c2ccc(Br)c(Cl)c2)c1N to have a lower LogP value.,CCn1c(C)nc(-c2ccc(S)c(Cl)c2)c1N MR,Please optimize the molecule CN(c1cc(F)cc(CC(=O)c2c(F)cc(F)cc2F)c1)C1CC[NH+](C)CC1 to have a higher MR value.,CN(c1cc(F)cc(CC(=O)c2c(F)cc(F)c(O)c2F)c1)C1CC[NH+](C)CC1 QED,Please modify the molecule O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCc1ccccn1 to decrease its QED value.,O=[N+]([O-])c1c(NCc2ccccn2)cc(N2CC[NH2+]CC2)cc1-c1ccccc1 @@ -1398,7 +1398,7 @@ AtomNum,"Please generate a molecule with 13 carbon atoms, 3 oxygen atoms, 3 nitr BondNum,"Please generate a molecule composed of 14 single bonds, 3 double bonds, 8 rotatable bonds, and 10 aromatic bonds.",CCNC(NCC(C)(C)CCS(C)(=O)=O)=[NH+]Cc1nnc2ccccn12 FunctionalGroup,"There is a molecule with 3 benzene ring groups, 1 hydroxyl group, 1 amide group, and 1 halo group.",CCOc1ccc(C2=C(O)C(=O)N(c3ccc(F)cc3)C2c2ccc(OCC(C)C)c(OC)c2)cc1OCC AddComponent,Add a hydroxyl to the molecule [CH2]N(CC)C1CCCCC1[NH+](CC)CC.,[CH2]N(CC)C1CCCCC1[NH+](CC)C(C)O -SubComponent,Please substitute a CN(C(=O)COc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O in the molecule halo with a carboxyl.,CN(C(=O)COc1ccc(C(=O)[OH])c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O +SubComponent,Please substitute a halo in the molecule CN(C(=O)COc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O with a carboxyl.,CN(C(=O)COc1ccc(C(=O)[OH])c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O DelComponent,Please remove a benzene ring from the molecule CC(=O)Nc1cccc(N=Nc2c(C(C)C)nc3ccc(C)cn23)c1.,CC(=O)NN=Nc1c(C(C)C)nc2ccc(C)cn12 LogP,Please modify the molecule CNc1cncc(-c2ccco2)n1 to decrease its LogP value.,CNc1cncc(-c2cc(N)co2)n1 MR,Modify the molecule Cc1cc(CC(C)(O)c2cccnc2)c2[nH]c3c(c2c1)C1CCC[NH+]1CC3 to increase its MR value.,Cc1cc(CC(C)(Cl)c2cccnc2)c2[nH]c3c(c2c1)C1CCC[NH+]1CC3 @@ -1416,7 +1416,7 @@ AtomNum,"The molecule contains 19 carbon atoms, 4 oxygen atoms, 5 nitrogen atoms BondNum,"The molecule consists of 7 single bonds, 1 double bond, 4 rotatable bonds, and 16 aromatic bonds.",Cc1ccc(-c2cc(C(=O)NC(C)c3cccs3)[nH]n2)cc1 FunctionalGroup,"There is a molecule consisting of 3 benzene ring groups, 5 amide groups, and 1 halo group.",Cc1cc(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)NC(C)C)ccc3Cl)CC2)ccc1NC(=O)c1ccccc1C AddComponent,Modify the molecule CCOC(=O)N1CCC(NC(=O)Nc2nnc(Cl)cc2Br)CC1 by adding a carboxyl.,CCOC(=O)N1CCC(NC(=O)Nc2nnc(Cl)cc2Br)(C(=O)O)CC1 -SubComponent,Please substitute a COC(C)(C)C(C)Nc1cc(C(=O)[O-])ccc1F in the molecule halo with a carboxyl.,COC(C)(C)C(C)Nc1cc(C(=O)[O-])ccc1C(=O)[OH] +SubComponent,Please substitute a halo in the molecule COC(C)(C)C(C)Nc1cc(C(=O)[O-])ccc1F with a carboxyl.,COC(C)(C)C(C)Nc1cc(C(=O)[O-])ccc1C(=O)[OH] DelComponent,Modify the molecule COc1cc(C=C2SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1C by removing a benzene ring.,COCC=C1SC(=O)N(Cc2cccc3ccccc23)C1=O LogP,Modify the molecule O=c1c2sccc2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(F)c(Cl)c1 to decrease its LogP value.,O=c1c2sccc2n(CF)c(=O)n1-c1ccc(F)c(Cl)c1 MR,Modify the molecule CCCOCCOC(=O)CS(=O)(=O)CC#N to have a lower MR value.,CCCOCCOC(=O)CS(C)(=O)=O @@ -1426,7 +1426,7 @@ BondNum,"The molecule is composed of 12 single bonds, 1 double bond, 5 rotatable FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 amine groups.",Cc1nn(-c2ccccc2)cc1CCC[NH+]=C(N)N1CCOCC1 AddComponent,Modify the molecule COc1ccc(-c2nc3cc(Oc4ccc(-c5noc(C)n5)nc4)c(CN4CCCC4=O)cc3[nH]2)nc1 by adding a amine.,COc1ccc(-c2nc3cc(Oc4ccc(-c5noc(C)n5)nc4)c(CN4CCC(N)C4=O)cc3[nH]2)nc1 SubComponent,Please substitute a halo in the molecule O=C(Nc1nc2cccnc2s1)Oc1ccc2cc(-c3c(Cl)cccc3Cl)[nH]c2c1 with a hydroxyl.,O=C(Nc1nc2cccnc2s1)Oc1ccc2cc(-c3c(O)cccc3Cl)[nH]c2c1 -DelComponent,Modify the molecule halo by removing a Cc1cncc(C(=O)Nc2c(Br)cc(Br)cc2C(=O)[O-])c1.,Cc1cncc(C(=O)Nc2c(Br)cccc2C(=O)[O-])c1 +DelComponent,Modify the molecule Cc1cncc(C(=O)Nc2c(Br)cc(Br)cc2C(=O)[O-])c1 by removing a halo.,Cc1cncc(C(=O)Nc2c(Br)cccc2C(=O)[O-])c1 LogP,Modify the molecule O=C1NC(CCC(=O)N2CCSCC2)C(=O)Nc2ccccc21 to have a lower LogP value.,O=C1NC(O)(CCC(=O)N2CCSCC2)C(=O)Nc2ccccc21 MR,Please optimize the molecule COc1ccc(Br)cc1C1CCCN1C(=O)c1coc(C[NH3+])c1 to have a lower MR value.,COc1ccc(C(=O)[OH])cc1C1CCCN1C(=O)c1coc(C[NH3+])c1 QED,Optimize the molecule CCC(=O)OCC12CCCC(C)=C1CCC1C2CCC2(C)C(OC(=O)CC)CCC12 to have a higher QED value.,CCC(=O)OCC12CCCC(C)=C1CCC1C2CCC2(CO)C(OC(=O)CC)CCC12 @@ -1434,8 +1434,8 @@ AtomNum,"There is a molecule with 14 carbon atoms, 3 oxygen atoms, 1 sulfur atom BondNum,"There is a molecule with 14 single bonds, 3 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 2 amine groups.",C[NH+]=C(NCc1cc(-c2ccccc2)no1)N1CCC([NH+]2CCCCC2)C1 AddComponent,Modify the molecule CC(C)CC([NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-])C(C)C by adding a hydroxyl.,CC(C)CC([NH3+])C(=O)NC(O)(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-])C(C)C -SubComponent,Modify the molecule hydroxyl by substituting a Cc1ccc(Br)c(NC(=O)c2cc(C)nn2CCO)c1 with a carboxyl.,Cc1ccc(Br)c(NC(=O)c2cc(C)nn2CCC(=O)[OH])c1 -DelComponent,Modify the molecule benzene ring by removing a Cc1ccc2c(ccn2CCSc2ccccc2)c1.,Cc1ccc2c(ccn2CCS)c1 +SubComponent,Modify the molecule Cc1ccc(Br)c(NC(=O)c2cc(C)nn2CCO)c1 by substituting a hydroxyl with a carboxyl.,Cc1ccc(Br)c(NC(=O)c2cc(C)nn2CCC(=O)[OH])c1 +DelComponent,Modify the molecule Cc1ccc2c(ccn2CCSc2ccccc2)c1 by removing a benzene ring.,Cc1ccc2c(ccn2CCS)c1 LogP,Please optimize the molecule Cn1c(=O)n2n(c1=O)C1CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C3(c3ccc(Cl)cc3)C(c3ccc(O)cc3Cl)C1=CC2 to have a higher LogP value.,Cn1c(=O)n2n(c1=O)C1CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C3(c3ccc(Cl)cc3)C(c3ccccc3Cl)C1=CC2 MR,Please modify the molecule CCc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 to increase its MR value.,CCc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c(-c2ccccc2)c1 QED,Please modify the molecule CC(C)CC([NH3+])c1sccc1Br to decrease its QED value.,CC(C)CC([NH3+])c1cccs1 @@ -1453,7 +1453,7 @@ BondNum,"The molecule contains 17 single bonds, 2 double bonds, 6 rotatable bond FunctionalGroup,"Please generate a molecule composed of 2 hydroxyl groups, 1 amine group, 1 nitro group, and 1 sulfide group.",Nc1ccn(C2OC(COC(=O)OCc3ccc([N+](=O)[O-])s3)C(O)C2O)c(=O)n1 AddComponent,Add a hydroxyl to the molecule CCOP(=O)(OCC)C(Nc1c(C)cc(C)cc1C)c1ccccc1.,CCOP(=O)(OC(C)O)C(Nc1c(C)cc(C)cc1C)c1ccccc1 SubComponent,Please substitute a halo in the molecule O=C(Nc1cccc(-c2cccc(Cl)c2)n1)C1(c2ccc3c(c2)OCO3)CC1 with a carboxyl.,O=C([OH])c1cccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)c1 -DelComponent,Modify the molecule amide by removing a CC(CBr)CCCNC(=O)Cc1cccc(F)c1.,CC(CBr)CCCc1cccc(F)c1 +DelComponent,Modify the molecule CC(CBr)CCCNC(=O)Cc1cccc(F)c1 by removing a amide.,CC(CBr)CCCc1cccc(F)c1 LogP,Optimize the molecule COC1C(O)C(C)=CC23OC2(CC(C)C3O)C(=O)C(C)C(O)C2C1C2(C)C to have a higher LogP value.,COC1C(O)C(C)=CC23CC(C)CC2(O3)C(=O)C(C)C(O)C2C1C2(C)C MR,Please optimize the molecule O=C1NCCC1CC(c1ccc(F)cc1)N1CCC(c2ccc(O)cc2)C(F)(F)C1 to have a higher MR value.,CC(=O)c1ccc(C(CC2CCNC2=O)N2CCC(c3ccc(O)cc3)C(F)(F)C2)cc1 QED,Modify the molecule O=C(COc1ccc(F)cc1)Nc1ccccc1-c1nc(-c2ccc(F)cc2)no1 to have a higher QED value.,O=C(COc1ccc(F)cc1)Nc1ccccc1-c1nc(-c2ccccc2)no1 @@ -1462,7 +1462,7 @@ BondNum,"Please generate a molecule with 5 single bonds, 4 rotatable bonds, and FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 thioether group, and 1 sulfide group.",CCC1C(C(OC)Sc2ccccc2)C1(C)C AddComponent,Modify the molecule NC(=O)c1cc(NCCCc2ccccc2)ccc1N by adding a benzene ring.,NC(=O)c1cc(NCCCc2ccccc2-c2ccccc2)ccc1N SubComponent,Substitute a hydroxyl in the molecule CC1=C(c2ccc3ccccc3c2C(O)(c2ccccc2)c2ccccc2)CC=C1 with a thiol.,CC1=C(c2ccc3ccccc3c2C(S)(c2ccccc2)c2ccccc2)CC=C1 -DelComponent,Modify the molecule benzene ring by removing a CCC1CCC[NH+](CC(=O)Cc2ccc(F)cc2)C1.,CCC1CCC[NH+](CC(=O)CF)C1 +DelComponent,Modify the molecule CCC1CCC[NH+](CC(=O)Cc2ccc(F)cc2)C1 by removing a benzene ring.,CCC1CCC[NH+](CC(=O)CF)C1 LogP,Modify the molecule CCOc1c(Cl)cc(C(=O)NCC(c2ccccc2)[NH+]2CCCC2)cc1OC to decrease its LogP value.,CCOc1c(Cl)cc(C(=O)NC(O)C(c2ccccc2)[NH+]2CCCC2)cc1OC MR,Please optimize the molecule CC(=NNC(=O)c1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 to have a lower MR value.,CC(=NNC(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(C)cc1 QED,Please modify the molecule Cc1noc(-c2ccc(-c3ccc(C(C)(C)C(=O)[O-])cc3)cc2)c1NC(=O)OCCc1ccccc1Cl to decrease its QED value.,Cc1noc(-c2ccc(-c3ccc(C(C)(C)C(=O)[O-])cc3)cc2)c1NC(=O)OCCc1ccc(C(=O)O)cc1Cl @@ -1497,7 +1497,7 @@ AtomNum,"The molecule is composed of 19 carbon atoms, 1 oxygen atom, 4 nitrogen BondNum,"Please generate a molecule consisting 13 single bonds, 4 double bonds, 5 rotatable bonds, and 17 aromatic bonds.",CCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(Cc2ccc(C)cc2)C1=O FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 amide group, 2 halo groups, and 1 sulfide group.",COc1ccc(Cl)cc1C(=O)Nc1ccc(I)cc1-c1nc2ccccc2s1 AddComponent,Modify the molecule Cc1cccc(COC(=O)NCc2cnccn2)c1 by adding a benzene ring.,Cc1cc(COC(=O)NCc2cnccn2)cc(-c2ccccc2)c1 -SubComponent,Please substitute a COC(C)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1 in the molecule halo with a thiol.,COC(C)C(=O)N(C)Cc1ccc(C(F)(F)S)cc1 +SubComponent,Please substitute a halo in the molecule COC(C)C(=O)N(C)Cc1ccc(C(F)(F)F)cc1 with a thiol.,COC(C)C(=O)N(C)Cc1ccc(C(F)(F)S)cc1 DelComponent,Remove a amine from the molecule CCNC(=NCC(c1cccs1)[NH+]1CCOCC1)NCC1CCCS1.,CCNC(CC1CCCS1)=NCC(c1cccs1)[NH+]1CCOCC1 LogP,Optimize the molecule Cc1ccccc1C1C(=O)NC(=O)CC12CCCC2(C)C to have a lower LogP value.,CC1C(=O)NC(=O)CC12CCCC2(C)C MR,Optimize the molecule [NH3+]C(CC(F)c1cccc(Cl)c1)C(=O)[O-] to have a higher MR value.,[NH3+]C(C(=O)[O-])C(c1ccccc1)C(F)c1cccc(Cl)c1 @@ -1506,8 +1506,8 @@ AtomNum,"Please generate a molecule with 24 carbon atoms, 4 oxygen atoms, 2 nitr BondNum,"Please generate a molecule with 15 single bonds, 4 double bonds, 7 rotatable bonds, and 6 aromatic bonds.",O=C1CC(SC(=O)CCNC(=O)OCc2ccc([N+](=O)[O-])cc2)N1 FunctionalGroup,The molecule is composed of and 2 halo groups.,Brc1cc2c(ccc3c4ccccc4c(Br)cc32)c2ccccc12 AddComponent,Add a benzene ring to the molecule CCOc1ccc(C2CCC[NH+]2Cn2nc(-c3cccs3)n(CC)c2=S)cc1.,CCOc1ccc(C2CCC[NH+]2C(c2ccccc2)n2nc(-c3cccs3)n(CC)c2=S)cc1 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(Sc2oc(C=Nc3ccc(C4CCCCC4)cc3)cc2Br)cc1 with a nitrile.,Cc1ccc(Sc2oc(C=Nc3ccc(C4CCCCC4)cc3)cc2C#N)cc1 -DelComponent,Remove a CC(O)COc1ccc(C(C)(C)C)cc1C(C)(C)C from the molecule hydroxyl.,CCCOc1ccc(C(C)(C)C)cc1C(C)(C)C +SubComponent,Modify the molecule Cc1ccc(Sc2oc(C=Nc3ccc(C4CCCCC4)cc3)cc2Br)cc1 by substituting a halo with a nitrile.,Cc1ccc(Sc2oc(C=Nc3ccc(C4CCCCC4)cc3)cc2C#N)cc1 +DelComponent,Remove a hydroxyl from the molecule CC(O)COc1ccc(C(C)(C)C)cc1C(C)(C)C.,CCCOc1ccc(C(C)(C)C)cc1C(C)(C)C LogP,Please modify the molecule C[NH+]=C(NCCOc1ccccc1)NCC1CCC[NH+](C(C)C)C1 to decrease its LogP value.,CC(C)[NH+]1CCCC(CNC(NCCOc2ccccc2)=[NH+]CC(=O)O)C1 MR,Optimize the molecule CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)CCO)ccc1-2 to have a higher MR value.,CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=O)c1c-2ccc(S(=O)(=O)N(C)CCO)c1C(=O)O QED,Please optimize the molecule Cc1ccc(S(=O)(=O)NC2CC[NH+](C)C2c2ccc(Cl)cc2)cn1 to have a lower QED value.,Cc1ccc(S(=O)(=O)NC2CC[NH+](C)C2c2ccc(S)cc2)cn1 @@ -1516,7 +1516,7 @@ BondNum,"There is a molecule consisting of 6 single bonds, 4 rotatable bonds, an FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 halo group.",O=C([O-])c1cc(=O)c2cccc(C=Cc3ccc4c(c3)CC(COCc3ccc(F)cc3)O4)c2o1 AddComponent,Add a benzene ring to the molecule CC(C)(C)C([NH3+])CC(=O)NCc1ccc(C(=O)[O-])nc1.,CC(C)(C)C([NH3+])CC(=O)NC(c1ccccc1)c1ccc(C(=O)[O-])nc1 SubComponent,Please substitute a halo in the molecule Clc1ccc2nc(-c3ccccc3)c(I)n2n1 with a aldehyde.,CC(=O)c1ccc2nc(-c3ccccc3)c(I)n2n1 -DelComponent,Remove a CCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)cc1 from the molecule amide.,CCOC(=O)Cc1ccc(N2CCCC2)cc1 +DelComponent,Remove a amide from the molecule CCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)cc1.,CCOC(=O)Cc1ccc(N2CCCC2)cc1 LogP,Optimize the molecule CN(CCO)C(=O)NCCOc1ccccc1Cl to have a higher LogP value.,CN(CCS)C(=O)NCCOc1ccccc1Cl MR,Modify the molecule CCn1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C#Cc3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(CC)c34)c21 to have a higher MR value.,CCn1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C#Cc3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(C(C)c5ccccc5)c34)c21 QED,Please optimize the molecule CCC(C1CCCCC1)n1cc(C(C)=O)cc1C(=O)[O-] to have a lower QED value.,CC(=O)c1cc(C(=O)[O-])n(C(C2CCCCC2)C(C)c2ccccc2)c1 @@ -1525,7 +1525,7 @@ BondNum,"Please generate a molecule composed of 13 single bonds, 2 rotatable bon FunctionalGroup,There is a molecule consisting of and 1 amine group.,COc1cccc2c1N(C)C(C)CCN2 AddComponent,Add a benzene ring to the molecule CCCCCP(=O)(CCl)OCC.,CCOP(=O)(CCl)CCCCCc1ccccc1 SubComponent,Substitute a halo in the molecule FCCSC1CCOCC1 with a hydroxyl.,OCCSC1CCOCC1 -DelComponent,Modify the molecule benzene ring by removing a CCOc1ccccc1OC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C.,CCOOC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C +DelComponent,Modify the molecule CCOc1ccccc1OC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C by removing a benzene ring.,CCOOC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C LogP,Please optimize the molecule COC(=O)C(C)([NH3+])CCCN(C)c1cccc(C)c1 to have a lower LogP value.,COC(=O)C(C)([NH3+])CCCN(C)C MR,Please modify the molecule CCC1CCC(C[NH3+])(C2(O)CCC2)CC1 to increase its MR value.,CCC1CCC(C[NH3+])(C2(S)CCC2)CC1 QED,Modify the molecule CC[NH+](CC)CCNC(C#N)c1ccc(Br)c(Cl)c1 to have a lower QED value.,CC[NH+](CC)CCNC(C#N)c1ccc(S)c(Cl)c1 @@ -1533,7 +1533,7 @@ AtomNum,"There is a molecule consisting of 40 carbon atoms, 2 oxygen atoms, and BondNum,"Please generate a molecule consisting 11 single bonds, 3 double bonds, 2 rotatable bonds, and 16 aromatic bonds.",Cn1cc[nH+]c1C1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 2 amide groups, 1 amine group, 4 halo groups, and 1 sulfide group.",Nc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CCl)c1Cl AddComponent,Modify the molecule CC(=O)N1CCN(C(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)CC1 by adding a benzene ring.,CC(=O)N1CCN(C(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)CC1c1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a O=[N+]([O-])c1ccc(Oc2ccc(F)c(Br)c2)c(CO)c1 with a halo.,O=[N+]([O-])c1ccc(Oc2ccc(F)c(Br)c2)c(CCl)c1 +SubComponent,Modify the molecule O=[N+]([O-])c1ccc(Oc2ccc(F)c(Br)c2)c(CO)c1 by substituting a hydroxyl with a halo.,O=[N+]([O-])c1ccc(Oc2ccc(F)c(Br)c2)c(CCl)c1 DelComponent,Remove a hydroxyl from the molecule CCC(CC)C(O)C[NH2+]CCCn1ccnc1.,CCC(CC)CC[NH2+]CCCn1ccnc1 LogP,Please optimize the molecule COCCNC(=O)Cn1c(CO)c[nH+]c1SCC(=O)Nc1ccccc1F to have a higher LogP value.,COCCNC(=O)Cn1c(CO)c[nH+]c1SCC(=O)Nc1c(F)cccc1-c1ccccc1 MR,Please optimize the molecule CC1([NH+]2CCN(S(=O)(=O)c3ccc(C#N)cc3Cl)CC2)CC1 to have a lower MR value.,CC1([NH+]2CCN(S(=O)(=O)c3ccc(C#N)cc3O)CC2)CC1 @@ -1543,7 +1543,7 @@ BondNum,"The molecule is composed of 15 single bonds, and 5 rotatable bonds.",CC FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amine group, and 2 halo groups.",COc1ccc(C2CC(Nc3ccc(I)cc3Cl)C2)cc1 AddComponent,Please add a hydroxyl to the molecule CCCc1ccc2c(c1)C1OC1C(C)(C)O2.,CCCc1ccc2c(c1O)C1OC1C(C)(C)O2 SubComponent,Substitute a halo in the molecule CCCCC(C)Nc1cnn(CC(F)(F)F)c(=O)c1Br with a nitrile.,CCCCC(C)Nc1cnn(CC(F)(F)C#N)c(=O)c1Br -DelComponent,Remove a CCC(CC)(CNC(=O)C(CC(C)C)NC(=O)Nc1ccc(Br)cc1)P(=O)([O-])[O-] from the molecule amide.,CCC(CC)(C(CC(C)C)NC(=O)Nc1ccc(Br)cc1)P(=O)([O-])[O-] +DelComponent,Remove a amide from the molecule CCC(CC)(CNC(=O)C(CC(C)C)NC(=O)Nc1ccc(Br)cc1)P(=O)([O-])[O-].,CCC(CC)(C(CC(C)C)NC(=O)Nc1ccc(Br)cc1)P(=O)([O-])[O-] LogP,Please optimize the molecule O=C(CNC(=O)c1ccco1)NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 to have a lower LogP value.,O=C(CNC(=O)c1ccco1)NNC(=O)c1ccc(CSCl)cc1 MR,Please modify the molecule CCCCOc1c[nH]c(CNC(=O)CCC(=O)[O-])cc1=O to increase its MR value.,CCC(COc1c[nH]c(CNC(=O)CCC(=O)[O-])cc1=O)c1ccccc1 QED,Please optimize the molecule Cc1ccc(C(O)c2scnc2Br)c(Br)c1 to have a lower QED value.,Cc1ccc(C(C(=O)[OH])c2scnc2Br)c(Br)c1 @@ -1552,7 +1552,7 @@ BondNum,"The molecule consists of 7 single bonds, 1 double bond, 4 rotatable bon FunctionalGroup,The molecule has and 1 halo group.,Cn1cncc1C1CC1CBr AddComponent,Please add a hydroxyl to the molecule CC(=O)C1CCN(S(=O)(=O)CCC(C)C)CC1.,CC(=O)C1CCN(S(=O)(=O)C(O)CC(C)C)CC1 SubComponent,Substitute a hydroxyl in the molecule CC(=O)NC(Cc1ccc(Oc2cc(CC(NC(C)=O)C(=O)[O-])ccc2O)c(F)c1)C(=O)[O-] with a thiol.,CC(=O)NC(Cc1ccc(Oc2cc(CC(NC(C)=O)C(=O)[O-])ccc2S)c(F)c1)C(=O)[O-] -DelComponent,Please remove a Cc1cc(C)cc(Cc2nc(C)cc(CO)n2)c1 from the molecule hydroxyl.,Cc1cc(C)cc(Cc2nc(C)cc(C)n2)c1 +DelComponent,Please remove a hydroxyl from the molecule Cc1cc(C)cc(Cc2nc(C)cc(CO)n2)c1.,Cc1cc(C)cc(Cc2nc(C)cc(C)n2)c1 LogP,Please optimize the molecule CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC(=O)N3CCC(CC(=O)[O-])CC3)no2)cc1C#N to have a higher LogP value.,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC(=O)N3CCC(CC(=O)[O-])CC3)no2)cc1 MR,Modify the molecule Oc1ccc2cc1C=NC1CCCCC1N=Cc1cc(ccc1O)OCCOc1ccc(O)c(c1)C=NC1CCCCC1N=Cc1cc(ccc1O)OCCO2 to increase its MR value.,CC(=O)c1ccc2cc1C=NC1CCCCC1N=Cc1cc(ccc1O)OCCOc1ccc(O)c(c1)C=NC1CCCCC1N=Cc1cc(ccc1O)OCCO2 QED,Please modify the molecule CC(=O)c1cnc(COc2ccccc2F)nc1C(=O)[O-] to decrease its QED value.,CC(=O)c1cnc(COc2ccccc2)nc1C(=O)[O-] @@ -1560,8 +1560,8 @@ AtomNum,"The molecule has 20 carbon atoms, 4 oxygen atoms, and 2 nitrogen atoms. BondNum,"Please generate a molecule composed of 11 single bonds, 2 double bonds, 1 triple bond, 3 rotatable bonds, and 18 aromatic bonds.",CC(=O)c1ccc(-c2cccc(C#CC(=O)Oc3ccc(C(C)(C)C)cc3)c2)cc1 FunctionalGroup,The molecule contains and 1 amide group.,Cn1nccc1CCC(=O)N1CC[NH+](C2CN3CCC2CC3)CC1 AddComponent,Please add a aldehyde to the molecule CC(NC(=O)C1([NH3+])CCCCC1)c1ccc(F)c(Cl)c1.,CC(NC(=O)C1([NH3+])CCCCC1)c1ccc(F)c(Cl)c1CC=O -SubComponent,Please substitute a CCc1nn(C)c(CC(=O)c2ccc(C)c(Br)c2)c1Cl in the molecule halo with a nitrile.,CCc1nn(C)c(CC(=O)c2ccc(C)c(C#N)c2)c1Cl -DelComponent,Modify the molecule nitrile by removing a CCOc1cc(C2CCc3cncn32)ccc1C#N.,CCOc1cccc(C2CCc3cncn32)c1 +SubComponent,Please substitute a halo in the molecule CCc1nn(C)c(CC(=O)c2ccc(C)c(Br)c2)c1Cl with a nitrile.,CCc1nn(C)c(CC(=O)c2ccc(C)c(C#N)c2)c1Cl +DelComponent,Modify the molecule CCOc1cc(C2CCc3cncn32)ccc1C#N by removing a nitrile.,CCOc1cccc(C2CCc3cncn32)c1 LogP,Optimize the molecule N#Cc1sc(N2CCN(C3C[NH2+]C3)CC2)nc1Cl to have a lower LogP value.,N#Cc1cnc(N2CCN(C3C[NH2+]C3)CC2)s1 MR,Optimize the molecule Bc1cnn2c(NCC3CCCN(S(=O)(=O)c4cc(F)cc(F)c4)C3)cc(-c3ccccc3N)nc12 to have a higher MR value.,Bc1c(O)nn2c(NCC3CCCN(S(=O)(=O)c4cc(F)cc(F)c4)C3)cc(-c3ccccc3N)nc12 QED,Modify the molecule CCC(C)(C([NH3+])Cc1sccc1Br)N(C)C to decrease its QED value.,CCC(C)(C([NH3+])Cc1sccc1C(=O)[OH])N(C)C @@ -1579,7 +1579,7 @@ BondNum,"Please generate a molecule composed of 11 single bonds, 1 double bond, FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 4 hydroxyl groups, and 1 halo group.",OCC1(c2ccc(Cl)c3c2CC(Cc2ccc(OC4COC4)cc2)O3)OCC(O)C(O)C1O AddComponent,Please add a amine to the molecule CN(CCc1ccncc1)c1cnc(C(=O)N2CCOCC2)cn1.,CN(CCc1ccncc1)c1cnc(C(=O)N2CCOC(N)C2)cn1 SubComponent,Substitute a halo in the molecule CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)Nc4cc(F)ccc4F)c3)CC2)c(C)c1 with a carboxyl.,CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)Nc4cc(C(=O)[OH])ccc4F)c3)CC2)c(C)c1 -DelComponent,Modify the molecule halo by removing a Fc1ccc(-c2cc3c(cc2-c2ccccc2)sc2c4cc(-c5ccccc5)c(-c5ccccc5)cc4sc32)cc1.,c1ccc(-c2cc3sc4c5cc(-c6ccccc6)c(-c6ccccc6)cc5sc4c3cc2-c2ccccc2)cc1 +DelComponent,Modify the molecule Fc1ccc(-c2cc3c(cc2-c2ccccc2)sc2c4cc(-c5ccccc5)c(-c5ccccc5)cc4sc32)cc1 by removing a halo.,c1ccc(-c2cc3sc4c5cc(-c6ccccc6)c(-c6ccccc6)cc5sc4c3cc2-c2ccccc2)cc1 LogP,Please modify the molecule CCCC[NH+]=C(N)NCC[NH+]1CCN(CC)CC1 to increase its LogP value.,CCCC[NH+]=CNCC[NH+]1CCN(CC)CC1 MR,Please optimize the molecule Cc1ccc(Cc2cc3c(c(F)c2Cl)OCN(C2CCCC2O)C3=O)cn1 to have a higher MR value.,Cc1ccc(Cc2cc3c(c(S)c2Cl)OCN(C2CCCC2O)C3=O)cn1 QED,Optimize the molecule CNC(=O)c1ccc(C=CC(=O)N(C)CC(O)C2CC2)cc1 to have a lower QED value.,CNC(=O)C=CC(=O)N(C)CC(O)C1CC1 @@ -1587,8 +1587,8 @@ AtomNum,"There is a molecule consisting of 50 carbon atoms, 3 nitrogen atoms, an BondNum,"Please generate a molecule with 13 single bonds, 2 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",O=C(NCC1(c2cccc(Br)c2)CCC1)c1ccc([N+](=O)[O-])cc1Cl FunctionalGroup,"The molecule is composed of 2 benzene ring groups, and 1 amide group.",Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CC[NH+](C)CC2)c1 AddComponent,Add a hydroxyl to the molecule CC(=O)ON(C(=O)OC(C)(C)C)c1nc(N)ccc1C.,CC(=O)ON(C(=O)OC(C)(C)CO)c1nc(N)ccc1C -SubComponent,Substitute a Cc1cccc2[nH+]cc(C(=O)C(Cl)(Cl)Cl)n12 in the molecule halo with a nitrile.,Cc1cccc2[nH+]cc(C(=O)C(Cl)(Cl)C#N)n12 -DelComponent,Remove a CCCc1nc(N)c(C)c(Sc2nncs2)n1 from the molecule amine.,CCCc1ncc(C)c(Sc2nncs2)n1 +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1cccc2[nH+]cc(C(=O)C(Cl)(Cl)C#N)n12 +DelComponent,Remove a amine from the molecule CCCc1nc(N)c(C)c(Sc2nncs2)n1.,CCCc1ncc(C)c(Sc2nncs2)n1 LogP,Modify the molecule CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(NC(=O)C3CC3)cccc2o1 to have a lower LogP value.,CC(C)(C)c1c(O)cccc1Oc1ncccc1Nc1nc2c(NC(=O)C3CC3)cccc2o1 MR,Modify the molecule CC[NH2+]C1CC(OCC(F)F)C12CCCC2 to have a higher MR value.,CC[NH2+]C1CC(OCC(F)F)C12CCC(C(=O)O)C2 QED,Modify the molecule O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2)oc1NCc1ccc(F)cc1 to increase its QED value.,O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2)oc1NCF @@ -1596,8 +1596,8 @@ AtomNum,"The molecule consists of 16 carbon atoms, 3 nitrogen atoms, 4 fluorine BondNum,"The molecule consists of 20 single bonds, 3 double bonds, 10 rotatable bonds, and 18 aromatic bonds.",CCCCN1C(=O)C(=Cc2cc(Br)c(OCc3ccc(Br)cc3)c(OCC)c2)SC1=[NH+]c1ccc(C)cc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 hydroxyl group, and 1 nitro group.",O=[N+]([O-])C1(O)C=CC=CC1C=Nc1ccccc1 AddComponent,Add a aldehyde to the molecule CCC(C)NC(=O)NC(=O)C[NH+](Cc1ccco1)Cc1cccs1.,CCC(CCC=O)NC(=O)NC(=O)C[NH+](Cc1ccco1)Cc1cccs1 -SubComponent,Modify the molecule halo by substituting a O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCCCc2ccccc2)cc1 with a nitro.,ONc1ccc(NC(=O)Nc2ccc(OCCCc3ccccc3)cc2)cc1 -DelComponent,Please remove a CC(C)c1nn(C[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=S)n1C1CC1 from the molecule halo.,CC(C)c1nn(C[NH+]2CCN(c3ncc(C(F)F)cc3Cl)CC2)c(=S)n1C1CC1 +SubComponent,Modify the molecule O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCCCc2ccccc2)cc1 by substituting a halo with a nitro.,ONc1ccc(NC(=O)Nc2ccc(OCCCc3ccccc3)cc2)cc1 +DelComponent,Please remove a halo from the molecule CC(C)c1nn(C[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=S)n1C1CC1.,CC(C)c1nn(C[NH+]2CCN(c3ncc(C(F)F)cc3Cl)CC2)c(=S)n1C1CC1 LogP,Please optimize the molecule COc1cc2c(cc1OC)C([NH3+])(C1CC[NH+](Cc3c(OCC[NH+](C)C)cccc3N(C)C)CC1)NC(=[NH+]Cc1ncc[nH]1)N2 to have a lower LogP value.,COc1cc2c(cc1OC)C([NH3+])(C1CC[NH+](Cc3c(OCC[NH+](C)C)cccc3N(C)C)C(O)C1)NC(=[NH+]Cc1ncc[nH]1)N2 MR,Modify the molecule CCNC(NCC1CCCOC1c1ccc(C)cc1)=[NH+]Cc1ccc(OC)cc1OC to increase its MR value.,CCNC(NC(c1ccccc1)C1CCCOC1c1ccc(C)cc1)=[NH+]Cc1ccc(OC)cc1OC QED,Modify the molecule COc1ccc2nc(-c3ccc(O)c(Br)c3)[nH]c2c1 to have a higher QED value.,COc1ccc2nc(-c3ccc(C(=O)[OH])c(Br)c3)[nH]c2c1 @@ -1606,7 +1606,7 @@ BondNum,"The molecule is composed of 11 single bonds, 1 double bond, 7 rotatable FunctionalGroup,"There is a molecule with 2 benzene ring groups, and 3 amide groups.",CNC(=O)c1ccc(C=CC(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1 AddComponent,Modify the molecule COc1ccc(CC#Cc2ccc(N3CCCCC3)cc2)cc1 by adding a hydroxyl.,COc1ccc(CC#Cc2ccc(N3CCC(O)CC3)cc2)cc1 SubComponent,Please substitute a nitrile in the molecule N#CCc1ccc(NC(=O)NC2CCCCC23CCCC3)cc1 with a hydroxyl.,O=C(Nc1ccc(CO)cc1)NC1CCCCC12CCCC2 -DelComponent,Modify the molecule amide by removing a O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)Nc1nc2ccccc2[nH]1.,O=C1CC2(CCCCC2)Oc2cc(Oc3nc4ccccc4[nH]3)ccc21 +DelComponent,Modify the molecule O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)Nc1nc2ccccc2[nH]1 by removing a amide.,O=C1CC2(CCCCC2)Oc2cc(Oc3nc4ccccc4[nH]3)ccc21 LogP,Modify the molecule CC([NH3+])CN(C)c1[nH]cnc(=O)c1N to have a higher LogP value.,CC([NH3+])CN(C)c1cc(=O)nc[nH]1 MR,Optimize the molecule Nc1occ(-c2ccc3c(c2)OCCO3)c1-c1cccs1 to have a lower MR value.,c1csc(-c2cocc2-c2ccc3c(c2)OCCO3)c1 QED,Modify the molecule CC[NH+](CC(=O)[O-])C1CC(NC(=O)N2CCC(Cc3ccccc3F)CC2)C1 to decrease its QED value.,CC[NH+](CC(=O)[O-])C1CC(NC(=O)N2CCC(CF)CC2)C1 @@ -1623,7 +1623,7 @@ AtomNum,"There is a molecule consisting of 7 carbon atoms, and 4 oxygen atoms.", BondNum,"The molecule consists of 17 single bonds, 3 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(=O)N(C)C(C)C)c2)c(C)c1 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 hydroxyl group, and 1 sulfide group.",Cc1nc2sc(C(c3ccco3)[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1 AddComponent,Please add a benzene ring to the molecule CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1.,CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(C(=O)OCc2ccccc2)cc(-c2ccccc2)c1 -SubComponent,Modify the molecule halo by substituting a CC(=O)c1cc(Cl)c(C)c(Br)c1-c1cc(F)cc(F)c1 with a carboxyl.,CC(=O)c1cc(C(=O)[OH])c(C)c(Br)c1-c1cc(F)cc(F)c1 +SubComponent,Modify the molecule CC(=O)c1cc(Cl)c(C)c(Br)c1-c1cc(F)cc(F)c1 by substituting a halo with a carboxyl.,CC(=O)c1cc(C(=O)[OH])c(C)c(Br)c1-c1cc(F)cc(F)c1 DelComponent,Remove a amide from the molecule CC(CC1CCCC1)C(=O)Nc1cccc(CC(=O)[O-])c1.,CC(c1cccc(CC(=O)[O-])c1)C1CCCC1 LogP,Modify the molecule O=C(c1ccccc1F)N1C(COCc2ccccc2)C=CCS1(=O)=O to decrease its LogP value.,O=C(c1ccccc1F)N1C(COCc2ccccc2)(C(=O)O)C=CCS1(=O)=O MR,Please modify the molecule N#Cc1c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cncc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12 to increase its MR value.,Sc1c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cncc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12 @@ -1632,8 +1632,8 @@ AtomNum,"The molecule contains 48 carbon atoms, and 1 oxygen atom.",c1ccc(-c2c3c BondNum,"Please generate a molecule composed of 15 single bonds, 3 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",O=S(=O)(c1ccc(NC2C=CCCC2)cc1)N1CCOCC1 FunctionalGroup,"Please generate a molecule consisting 2 halo groups, and 1 sulfone group.",O=S1(=O)CCCC(n2c(CCCl)nc3cc(Br)ccc32)C1 AddComponent,Modify the molecule O=C(c1ccccc1)N1CCc2c([nH]n(-c3ccccc3)c2=O)-c2cccnc21 by adding a benzene ring.,O=C(c1ccccc1)N1CCc2c([nH]n(-c3cccc(-c4ccccc4)c3)c2=O)-c2cccnc21 -SubComponent,Please substitute a CC(CCl)CCCNC(=O)c1cccc(F)c1Br in the molecule halo with a nitrile.,CC(CC#N)CCCNC(=O)c1cccc(F)c1Br -DelComponent,Modify the molecule benzene ring by removing a CC[NH2+]Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Br)o1.,CC[NH2+]Cc1ccc(S(=O)(=O)N(Cl)Br)o1 +SubComponent,Please substitute a halo in the molecule CC(CCl)CCCNC(=O)c1cccc(F)c1Br with a nitrile.,CC(CC#N)CCCNC(=O)c1cccc(F)c1Br +DelComponent,Modify the molecule CC[NH2+]Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Br)o1 by removing a benzene ring.,CC[NH2+]Cc1ccc(S(=O)(=O)N(Cl)Br)o1 LogP,Please modify the molecule Cc1cccc(S(c2cccc(C)c2C)=P(O)(O)S)c1C to increase its LogP value.,Cc1cccc(S(c2cccc(C)c2C)=P(O)(S)C#N)c1C MR,Modify the molecule CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1cccc(C)c1 to decrease its MR value.,CC[NH+](CC)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1cccc(C)c1 QED,Modify the molecule O=[S+]([O-])(Nc1cccnc1)c1ccc2c(c1)OCC[NH+](Cc1ccncc1F)C2 to have a lower QED value.,ONc1cnccc1C[NH+]1CCOc2cc([S+](=O)([O-])Nc3cccnc3)ccc2C1 @@ -1642,7 +1642,7 @@ BondNum,"The molecule has 19 single bonds, 3 double bonds, 6 rotatable bonds, an FunctionalGroup,"Please generate a molecule with 2 hydroxyl groups, 1 ketone group, and 1 halo group.",CC12CCC(O)(C#CCl)CC1CCC1C2CCC2(C)C(C(=O)CO)CCC12 AddComponent,Modify the molecule CCOC(=O)c1ccccc1NC(=O)C1(CC)CC[NH2+]C1 by adding a amine.,CCOC(=O)c1c(N)cccc1NC(=O)C1(CC)CC[NH2+]C1 SubComponent,Substitute a hydroxyl in the molecule COc1ccc2nc(-c3cccc(O)c3O)sc2c1 with a aldehyde.,CC(=O)c1cccc(-c2nc3ccc(OC)cc3s2)c1O -DelComponent,Modify the molecule amide by removing a Cc1ccc(OC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)cc1C.,Cc1ccc(OC(=O)CCc2cccc(Cl)c2)cc1C +DelComponent,Modify the molecule Cc1ccc(OC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)cc1C by removing a amide.,Cc1ccc(OC(=O)CCc2cccc(Cl)c2)cc1C LogP,Please modify the molecule CC(C)(Nc1ccc2c(n1)CCCC2)C(=O)[O-] to increase its LogP value.,CC(C)(C(=O)[O-])c1ccc2c(n1)CCCC2 MR,Modify the molecule Cc1cc(C)c2c(c1)CC(O)(C[NH3+])CO2 to have a lower MR value.,Cc1cc(C)c2c(c1)CC(C[NH3+])CO2 QED,Modify the molecule CC(C)[NH2+]Cc1cccc(Br)c1OCc1ncccn1 to decrease its QED value.,CC(C)[NH2+]C(Br)OCc1ncccn1 @@ -1651,7 +1651,7 @@ BondNum,"Please generate a molecule with 12 single bonds, 1 double bond, 4 rotat FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 amide group, 1 amine group, and 1 halo group.",CC1(c2ccc(CC(=O)[O-])cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21 AddComponent,Add a benzene ring to the molecule OC(c1ccccc1Br)c1sccc1Br.,OC(c1cccc(-c2ccccc2)c1Br)c1sccc1Br SubComponent,Modify the molecule CC1(C)C(Cl)CC1OCc1ccc(Cl)cc1 by substituting a halo with a hydroxyl.,CC1(C)C(O)CC1OCc1ccc(Cl)cc1 -DelComponent,Modify the molecule hydroxyl by removing a CCN(CC(C(N)=S)C(F)(F)F)CC(C)(C)O.,CCN(CC(C)C)CC(C(N)=S)C(F)(F)F +DelComponent,Modify the molecule CCN(CC(C(N)=S)C(F)(F)F)CC(C)(C)O by removing a hydroxyl.,CCN(CC(C)C)CC(C(N)=S)C(F)(F)F LogP,Optimize the molecule CCON=Cc1cc(Cl)ccc1OC(=O)NC to have a lower LogP value.,CCON=Cc1cc(C(=O)[OH])ccc1OC(=O)NC MR,Please optimize the molecule CCc1cc(C(O)C(=O)OC)c(F)cc1F to have a higher MR value.,CCc1cc(C(O)(C(=O)O)C(=O)OC)c(F)cc1F QED,Please modify the molecule CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(F)cc3c2cnn3C2CCCCO2)C1 to decrease its QED value.,CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2c(CC=O)c(F)cc3c2cnn3C2CCCCO2)C1 @@ -1659,8 +1659,8 @@ AtomNum,"The molecule consists of 20 carbon atoms, 2 oxygen atoms, 3 nitrogen at BondNum,"Please generate a molecule consisting 13 single bonds, 1 triple bond, 6 rotatable bonds, and 6 aromatic bonds.",CC(C)N(B(Cl)OCCC#Cc1ccccc1)C(C)C FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 hydroxyl group, and 1 halo group.",Cc1ccc(F)c(NC(=O)NCCCC(C)(C)CO)c1 AddComponent,Please add a benzene ring to the molecule COC(=O)C(OCc1ccccc1)C(OCc1ccccc1)C(O)C(O)COCc1ccccc1.,COC(=O)C(OCc1ccccc1)C(OCc1cccc(-c2ccccc2)c1)C(O)C(O)COCc1ccccc1 -SubComponent,Please substitute a CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3ccccc3F)n12 in the molecule halo with a nitro.,CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3ccccc3NO)n12 -DelComponent,Modify the molecule benzene ring by removing a O=C1SC(c2ccccc2)=C(C(=O)c2ccccc2)C1=O.,O=C1SC=C(C(=O)c2ccccc2)C1=O +SubComponent,Please substitute a halo in the molecule CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3ccccc3F)n12 with a nitro.,CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3ccccc3NO)n12 +DelComponent,Modify the molecule O=C1SC(c2ccccc2)=C(C(=O)c2ccccc2)C1=O by removing a benzene ring.,O=C1SC=C(C(=O)c2ccccc2)C1=O LogP,Optimize the molecule COc1cc(C=CC(=O)Nc2cc(S(C)(=O)=O)ccc2C)cc(Cl)c1OC(C)C to have a lower LogP value.,COc1cc(C=CC(=O)Nc2cc(S(C)(=O)=O)ccc2C)cc(S)c1OC(C)C MR,Modify the molecule COc1cc(Cl)c(-n2c(=O)n(CCO)c3cccnc32)cc1OCc1c(OC)ccc(F)c1F to increase its MR value.,COc1cc(Cl)c(-n2c(=O)n(CCO)c3cccnc32)cc1OCc1c(F)c(F)cc(N)c1OC QED,Modify the molecule Cc1ccccc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 to increase its QED value.,CNS(=O)(=O)c1cccc2c(N(C)C)cccc12 @@ -1668,7 +1668,7 @@ AtomNum,"Please generate a molecule consisting 19 carbon atoms, 6 oxygen atoms, BondNum,"The molecule has 14 single bonds, 3 double bonds, 1 triple bond, 6 rotatable bonds, and 6 aromatic bonds.",Cc1cccc(C=CC(=O)OCC(=O)NC(C)(C#N)C2CC2)c1 FunctionalGroup,Please generate a molecule consisting and 1 sulfide group.,CN(C)C(=O)NN=Cc1cscn1 AddComponent,Add a benzene ring to the molecule CC(O)(CNC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)C(=O)[O-].,CC(O)(C(=O)[O-])C(NC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a CN(CC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1)C(=O)OC(C)(C)C with a hydroxyl.,CN(CC(=O)Nc1ccc(Oc2ccc(O)cc2)nc1)C(=O)OC(C)(C)C +SubComponent,Modify the molecule CN(CC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1)C(=O)OC(C)(C)C by substituting a halo with a hydroxyl.,CN(CC(=O)Nc1ccc(Oc2ccc(O)cc2)nc1)C(=O)OC(C)(C)C DelComponent,Please remove a amine from the molecule Nc1ccc2nnc(-c3csnn3)n2c1.,c1ccn2c(-c3csnn3)nnc2c1 LogP,Optimize the molecule ClCc1noc(C2CCC3CCCCC3C2)n1 to have a lower LogP value.,OCc1noc(C2CCC3CCCCC3C2)n1 MR,Please optimize the molecule COc1nccnc1C=CB(O)O to have a lower MR value.,COc1nccnc1C=CBO @@ -1696,7 +1696,7 @@ BondNum,"Please generate a molecule consisting 10 single bonds, 1 double bond, 4 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 ketone group, and 1 ester group.",CCC(=O)CCCCCCC[NH+](CCCCCCCC(=O)OC)Cc1ccccc1 AddComponent,Please add a carboxyl to the molecule C[Si](C)(C)CCOCn1cc(C#Cc2cccc(Br)c2)cn1.,C[Si](C)(C)CCOCn1cc(C#Cc2cc(Br)cc(C(=O)O)c2)cn1 SubComponent,Modify the molecule CC(C)C(OC(=O)n1c2ccccc2c2ccccc21)C(=O)NC(CC(=O)N1CC[NH+](C)CC1)C(=O)CF by substituting a halo with a thiol.,CC(C)C(OC(=O)n1c2ccccc2c2ccccc21)C(=O)NC(CC(=O)N1CC[NH+](C)CC1)C(=O)CS -DelComponent,Modify the molecule halo by removing a COc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1OC.,COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1OC +DelComponent,Modify the molecule COc1ccc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1OC by removing a halo.,COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1OC LogP,Modify the molecule OC(c1cc2cccc(F)c2o1)c1ncc(Cl)cc1Cl to have a lower LogP value.,OC(c1cc2cccc(F)c2o1)c1ncccc1Cl MR,Please optimize the molecule [NH3+]CC(F)(c1cccc(C2CCC2)c1)C1CC1 to have a higher MR value.,[NH3+]CC(NO)(c1cccc(C2CCC2)c1)C1CC1 QED,Please optimize the molecule CCCCCCCCC1CCC(C2CC=C(CCc3ccc(F)c(F)c3)CC2)CC1 to have a higher QED value.,CCCCCCCCC1CCC(C2CC=C(CC(F)F)CC2)CC1 @@ -1713,8 +1713,8 @@ AtomNum,"There is a molecule with 11 carbon atoms, 1 oxygen atom, and 3 nitrogen BondNum,"There is a molecule composed of 22 single bonds, 1 double bond, and 10 rotatable bonds.",CCNC(NCCCCC[NH+]1CCCCC1)=[NH+]CC(C)(C)SC FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, and 2 amide groups.",COc1ccc(NC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1N1CCCC1=O AddComponent,Modify the molecule CCOC(=O)N1CCCC12CC=C(OS(=O)(=O)C(F)(F)F)CC2 by adding a carboxyl.,CCOC(=O)N1CCCC12CCC(OS(=O)(=O)C(F)(F)F)=CC2C(=O)O -SubComponent,Modify the molecule hydroxyl by substituting a Nc1c(F)cccc1NCC1CCCC1CO with a nitrile.,N#CCC1CCCC1CNc1cccc(F)c1N -DelComponent,Modify the molecule benzene ring by removing a CC(=O)c1cccc(S(=O)(=O)N2CCc3c([nH]c(=O)c4ccccc34)C2)c1.,CC(=O)S(=O)(=O)N1CCc2c([nH]c(=O)c3ccccc23)C1 +SubComponent,Modify the molecule Nc1c(F)cccc1NCC1CCCC1CO by substituting a hydroxyl with a nitrile.,N#CCC1CCCC1CNc1cccc(F)c1N +DelComponent,Modify the molecule CC(=O)c1cccc(S(=O)(=O)N2CCc3c([nH]c(=O)c4ccccc34)C2)c1 by removing a benzene ring.,CC(=O)S(=O)(=O)N1CCc2c([nH]c(=O)c3ccccc23)C1 LogP,Optimize the molecule N#Cc1ccc(N2CCCC3(CCOCC3)C2)c(F)c1 to have a higher LogP value.,Fc1ccccc1N1CCCC2(CCOCC2)C1 MR,Please modify the molecule N#Cc1ccc(F)cc1C1CC1 to decrease its MR value.,Oc1ccc(F)cc1C1CC1 QED,Modify the molecule CCC1CCCN(c2cc(C)c(F)cc2C(C)[NH3+])C1 to decrease its QED value.,CCC1CCCN(c2cc(C)c(O)cc2C(C)[NH3+])C1 @@ -1723,7 +1723,7 @@ BondNum,"The molecule has 19 single bonds, 3 double bonds, and 6 rotatable bonds FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amine group, and 1 halo group.",Cc1ccc(C(C)Nc2cc(OC(C)C)ncn2)cc1F AddComponent,Modify the molecule C[NH2+]CC(CCOC)Cc1ccccc1OC by adding a carboxyl.,C[NH2+]CC(CCOC)Cc1cccc(C(=O)O)c1OC SubComponent,Please substitute a halo in the molecule COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)[O-])c(F)c4)n2)S(=O)(=O)CCC3)cc1 with a carboxyl.,COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)[O-])c(C(=O)[OH])c4)n2)S(=O)(=O)CCC3)cc1 -DelComponent,Remove a CCCCc1ccn(C2CCC(C)(CO)O2)c(=O)n1 from the molecule hydroxyl.,CCCCc1ccn(C2CCC(C)(C)O2)c(=O)n1 +DelComponent,Remove a hydroxyl from the molecule CCCCc1ccn(C2CCC(C)(CO)O2)c(=O)n1.,CCCCc1ccn(C2CCC(C)(C)O2)c(=O)n1 LogP,Please optimize the molecule COc1cc(C(C)Nc2ncnc3scc(-c4ccccc4)c23)ccc1OCCO to have a lower LogP value.,COc1cc(C(C)Nc2ncnc3scc(-c4ccccc4)c23)ccc1OCCNO MR,Please optimize the molecule C[NH2+]CCCC(CCC(F)(F)C(F)(F)F)SC(CCC[NH2+]C)CCC(F)(F)C(F)(F)F to have a lower MR value.,C[NH2+]CCCC(CCC(F)(F)C(F)F)SC(CCC[NH2+]C)CCC(F)(F)C(F)(F)F QED,Modify the molecule CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)Cc3cccs3)c2n1 to have a higher QED value.,CCSc1nc(CC(C)C)c2cnn(CCNC(=O)Cc3cccs3)c2n1 @@ -1732,7 +1732,7 @@ BondNum,"There is a molecule composed of 17 single bonds, 1 double bond, 10 rota FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 halo group, and 1 sulfoxide group.",CC1c2ccccc2S(=O)C(c2ccccc2OCCOCCBr)(C(C)C)N1[O-] AddComponent,Please add a hydroxyl to the molecule CCCNC(CC(F)(F)F)c1ccc2c(c1)OCCO2.,CCCNC(c1ccc2c(c1)OCCO2)C(O)C(F)(F)F SubComponent,Please substitute a nitro in the molecule COCCCN1C(=O)C(Nc2ccc(Cl)cc2C)=C(c2ccc([N+](=O)[O-])cc2)C1=O with a thiol.,COCCCN1C(=O)C(Nc2ccc(Cl)cc2C)=C(c2ccc([SH]=O)cc2)C1=O -DelComponent,Modify the molecule halo by removing a Cn1nc(C(=O)NC(CCO)c2ccccc2)c2c1C(=Cc1cccc(F)c1)CCCC2.,Cn1nc(C(=O)NC(CCO)c2ccccc2)c2c1C(=Cc1ccccc1)CCCC2 +DelComponent,Modify the molecule Cn1nc(C(=O)NC(CCO)c2ccccc2)c2c1C(=Cc1cccc(F)c1)CCCC2 by removing a halo.,Cn1nc(C(=O)NC(CCO)c2ccccc2)c2c1C(=Cc1ccccc1)CCCC2 LogP,Please modify the molecule O=c1oc2ccccc2c2c1C(c1ccccc1)C(c1ccc(Cl)cc1)C2 to decrease its LogP value.,O=c1oc2ccccc2c2c1C(c1ccccc1)C(c1ccccc1)C2 MR,Modify the molecule CCCNc1nc(C2CCOC2)nc(C(C)(C)C)c1Br to have a lower MR value.,CCCNc1nc(C2CCOC2)nc(C(C)(C)C)c1S QED,Please modify the molecule N#Cc1ccnc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c1 to increase its QED value.,N#Cc1ccnc(N2CC[NH+](C3CCOC3)CC2)c1 @@ -1750,7 +1750,7 @@ BondNum,"There is a molecule with 10 single bonds, 5 rotatable bonds, and 5 arom FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 hydroxyl group.",CCCCCCCCCCCCCCCCCCN(CC)c1cccc(O)c1 AddComponent,Modify the molecule CN(CC(C)(C)C[NH3+])C(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 by adding a hydroxyl.,CC(C)(C[NH3+])CN(CO)C(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 SubComponent,Substitute a halo in the molecule Cc1cccc(SCC([NH3+])c2cc3cccc(F)c3o2)c1 with a thiol.,Cc1cccc(SCC([NH3+])c2cc3cccc(S)c3o2)c1 -DelComponent,Modify the molecule amine by removing a NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CO)C1.,Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CO)C1 +DelComponent,Modify the molecule NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CO)C1 by removing a amine.,Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(CO)C1 LogP,Modify the molecule C=C(Cl)C[NH2+]C(C)(C)c1nccs1 to decrease its LogP value.,C=C(C[NH2+]C(C)(C)c1nccs1)NO MR,Modify the molecule CCN1C(=O)c2cccc3c(-c4ccc(O)cc4)ccc1c23 to have a higher MR value.,CCN1C(=O)c2cccc3c(-c4ccc(O)cc4)cc(-c4ccccc4)c1c23 QED,Optimize the molecule CC1CN(C(=O)C(C)Oc2ccccc2C(F)(F)F)CC[NH2+]1 to have a lower QED value.,CC1CN(C(=O)C(C)Oc2ccccc2C(F)F)CC[NH2+]1 @@ -1758,7 +1758,7 @@ AtomNum,"There is a molecule composed of 15 carbon atoms, 2 oxygen atoms, 4 nitr BondNum,"Please generate a molecule composed of 13 single bonds, 1 double bond, 8 rotatable bonds, and 17 aromatic bonds.",CCn1nc(-c2cccc(F)c2)cc1C(=O)NCCc1ccc(OC)c(OC)c1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 nitro group, 1 thioether group, and 1 sulfide group.",CCC(C)Sc1nc(=O)cc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 AddComponent,Modify the molecule Cc1nc(CCN(C)C(=O)C(C)Nc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)no1 by adding a hydroxyl.,Cc1nc(CCN(C)C(=O)C(CO)Nc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)no1 -SubComponent,Modify the molecule halo by substituting a CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3C)[nH]c2=O)cc1 with a thiol.,CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(S)c3C)[nH]c2=O)cc1 +SubComponent,Modify the molecule CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3C)[nH]c2=O)cc1 by substituting a halo with a thiol.,CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(S)c3C)[nH]c2=O)cc1 DelComponent,Please remove a amide from the molecule O=C(C1CSC[NH2+]1)N(Cc1ccco1)C1CC1.,c1coc(CC2SC[NH2+]C23CC3)c1 LogP,Please modify the molecule CC(C)C[NH+](Cc1nc(N)ccc1Cl)CC(C)C to decrease its LogP value.,CC(C)C[NH+](Cc1nc(N)ccc1C(=O)[OH])CC(C)C MR,Please optimize the molecule CCC(CCO)[NH2+]C(CN)c1ccc2c(c1)OCCCO2 to have a lower MR value.,CCC(CCO)[NH2+]C(C)c1ccc2c(c1)OCCCO2 @@ -1767,8 +1767,8 @@ AtomNum,"Please generate a molecule composed of 25 carbon atoms, 4 oxygen atoms, BondNum,"There is a molecule consisting of 15 single bonds, 4 double bonds, 9 rotatable bonds, and 23 aromatic bonds.",CCC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)S(=O)(=O)c1cccc2ccccc12 FunctionalGroup,There is a molecule composed of and 2 amide groups.,C=CCN1C(=O)CCc2cc(OCCCC(=O)N3CC[NH+](C4CCCCC4)CC3)ccc21 AddComponent,Please add a benzene ring to the molecule Cc1oc(-c2ccccc2)nc1CSc1nc2cc(Cl)ccc2c(=O)n1C(C)C.,Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CSc1nc2cc(Cl)ccc2c(=O)n1C(C)C -SubComponent,Modify the molecule halo by substituting a COc1ccc(C(=O)N2CCOCCNC(=O)CC2)cc1F with a nitro.,COc1ccc(C(=O)N2CCOCCNC(=O)CC2)cc1NO -DelComponent,Please remove a C[NH+]=C(NCc1cccc(Cn2cncn2)c1)N1CCOC(c2cnn(C)c2)C1 from the molecule amine.,CC(NCc1cccc(Cn2cncn2)c1)N1CCOC(c2cnn(C)c2)C1 +SubComponent,Modify the molecule COc1ccc(C(=O)N2CCOCCNC(=O)CC2)cc1F by substituting a halo with a nitro.,COc1ccc(C(=O)N2CCOCCNC(=O)CC2)cc1NO +DelComponent,Please remove a amine from the molecule C[NH+]=C(NCc1cccc(Cn2cncn2)c1)N1CCOC(c2cnn(C)c2)C1.,CC(NCc1cccc(Cn2cncn2)c1)N1CCOC(c2cnn(C)c2)C1 LogP,Please modify the molecule CC([NH2+]CCSc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 to decrease its LogP value.,CC([NH2+]CCSc1cccc(C(F)(F)S)c1)c1cccc2ccccc12 MR,Modify the molecule COCC(C)Nc1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)ncc1Cl to decrease its MR value.,COCC(C)c1nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)ncc1Cl QED,Optimize the molecule C=CC(CCCCCCCCC)C(NC(=O)OC)c1ccc(Br)cc1 to have a higher QED value.,C=CC(CCCCCCCCC)C(NC(=O)OC)c1ccccc1 @@ -1786,7 +1786,7 @@ BondNum,"There is a molecule with 45 single bonds, 4 double bonds, and 37 rotata FunctionalGroup,"The molecule consists of 2 amine groups, 2 thioether groups, and 1 sulfide group.",CCCCCCCCCCCCC(NN)C1CSCCO1 AddComponent,Please add a benzene ring to the molecule COc1cc(Nc2nc(NCc3cc(F)cc(F)c3)n3ccnc3c2C(N)=O)cc(OC)c1.,COc1cc(Nc2nc(NCc3cc(F)cc(F)c3-c3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1 SubComponent,Substitute a halo in the molecule COC(=O)C(CCSC)NC(=O)c1ccc(C[NH+](Cc2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)o2)C(C)C)cc1-c1ccccc1C with a hydroxyl.,COC(=O)C(CCSC)NC(=O)c1ccc(C[NH+](Cc2cc(-c3ccc(O)cc3)c(-c3ccc(Cl)cc3)o2)C(C)C)cc1-c1ccccc1C -DelComponent,Please remove a [NH3+]C(c1ccccc1C(F)(F)F)c1cccc(F)c1Cl from the molecule benzene ring.,[NH3+]C(c1cccc(F)c1Cl)C(F)(F)F +DelComponent,Please remove a benzene ring from the molecule [NH3+]C(c1ccccc1C(F)(F)F)c1cccc(F)c1Cl.,[NH3+]C(c1cccc(F)c1Cl)C(F)(F)F LogP,Please modify the molecule CC(C)(C)c1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)o2)cc1 to decrease its LogP value.,CC(C)(C)C(=O)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)o1 MR,Modify the molecule OC1CC[NH+](CC2CC(n3ccc4c(Cl)ncnc43)C2)CC1 to decrease its MR value.,OC1CC[NH+](CC2CC(n3ccc4cncnc43)C2)CC1 QED,Modify the molecule CCOc1nc(Cl)nc(N2CC[NH+](C3CC3)CC2)n1 to decrease its QED value.,CCOc1nc(O)nc(N2CC[NH+](C3CC3)CC2)n1 @@ -1803,7 +1803,7 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 1 nitrogen atom, and 1 BondNum,"There is a molecule composed of 7 single bonds, 2 double bonds, 6 rotatable bonds, and 17 aromatic bonds.",O=C(C=Cc1ccc(COc2ccccc2)o1)c1cccc(Br)c1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, and 1 halo group.",Cc1ccc(F)cc1C(=O)Nc1cccc2ccccc12 AddComponent,Please add a carboxyl to the molecule CCC(CC)C(=O)Nc1nn(Cc2ccccc2F)cc1Cl.,CCC(C(=O)Nc1nn(Cc2ccccc2F)cc1Cl)C(C)C(=O)O -SubComponent,Substitute a Cc1c(C(=O)OC(C)C)sc2nc(Cl)nc(NC(C)C)c12 in the molecule halo with a hydroxyl.,Cc1c(C(=O)OC(C)C)sc2nc(O)nc(NC(C)C)c12 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,Cc1c(C(=O)OC(C)C)sc2nc(O)nc(NC(C)C)c12 DelComponent,Modify the molecule CCC(C#N)Oc1ccc(S(N)(=O)=O)c(C)c1 by removing a nitrile.,CCCOc1ccc(S(N)(=O)=O)c(C)c1 LogP,Modify the molecule CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2CC)CC1 to have a higher LogP value.,CCOC(=O)N1CCC(Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2CC)C1 MR,Modify the molecule CC1CN(S(=O)(=O)c2ccc(C(=O)NC(C)c3cccc(C(F)(F)F)c3)cc2)CC(C)O1 to have a higher MR value.,CC1CN(S(=O)(=O)c2ccc(C(=O)NC(C)(C(=O)O)c3cccc(C(F)(F)F)c3)cc2)CC(C)O1 @@ -1821,7 +1821,7 @@ AtomNum,"Please generate a molecule consisting 16 carbon atoms, 1 nitrogen atom, BondNum,"Please generate a molecule with 16 single bonds, 5 rotatable bonds, and 6 aromatic bonds.",COc1c(CC2([NH3+])CC2)cccc1OC1CCC[NH2+]C1 FunctionalGroup,"The molecule has 3 benzene ring groups, 1 amide group, and 2 halo groups.",COC(=O)Nc1ccc(-c2cnnc(C(Cc3ccc(F)cc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)c2)cc1 AddComponent,Please add a benzene ring to the molecule Clc1ccc(-n2nnnc2SCc2nnc(Cc3ccccc3)o2)cc1.,Clc1ccc(-n2nnnc2SCc2nnc(Cc3ccccc3)o2)c(-c2ccccc2)c1 -SubComponent,Please substitute a CCCCOC(=O)C(C)=CO in the molecule hydroxyl with a halo.,CCCCOC(=O)C(C)=CF +SubComponent,Please substitute a hydroxyl in the molecule CCCCOC(=O)C(C)=CO with a halo.,CCCCOC(=O)C(C)=CF DelComponent,Remove a amine from the molecule CCOC(c1nc(N)cc(C(C)C)n1)C(C)C.,CCOC(c1nccc(C(C)C)n1)C(C)C LogP,Modify the molecule CCC(=O)NCCCCCCCC(=O)NCCCCCCOC1OC(C(=O)[O-])C(OC2OC(C)C(O)C(O)C2NC(C)=O)C(O)C1OS(=O)[O-] to increase its LogP value.,CCC(=O)NCCCCCCCC(=O)NCCCCCCOC1OC(C(=O)[O-])C(OC2OC(C)C(S)C(O)C2NC(C)=O)C(O)C1OS(=O)[O-] MR,Modify the molecule CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C to increase its MR value.,CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(O)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C @@ -1830,7 +1830,7 @@ AtomNum,"Please generate a molecule with 13 carbon atoms, 4 oxygen atoms, and 2 BondNum,"There is a molecule consisting of 10 single bonds, 3 rotatable bonds, and 12 aromatic bonds.",Cc1cc(F)c(Br)cc1NC(C)c1ccc(Cl)c(Cl)c1Cl FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, and 2 amine groups.",COCCNC(=O)CCNc1ccccc1N AddComponent,Modify the molecule Cc1csc2c(-n3nc(Nc4ccc(N5CC[NH+](C6CC7CCC6C7)CC5)c(F)c4)nc3N)ncnc12 by adding a benzene ring.,Cc1c(-c2ccccc2)sc2c(-n3nc(Nc4ccc(N5CC[NH+](C6CC7CCC6C7)CC5)c(F)c4)nc3N)ncnc12 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(C(COC(C)C)NN)c(Br)c1 with a carboxyl.,Cc1ccc(C(COC(C)C)NN)c(C(=O)[OH])c1 +SubComponent,Modify the molecule Cc1ccc(C(COC(C)C)NN)c(Br)c1 by substituting a halo with a carboxyl.,Cc1ccc(C(COC(C)C)NN)c(C(=O)[OH])c1 DelComponent,Remove a benzene ring from the molecule CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)[NH+](CC)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.,CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)[NH+](CC)C3CCCCC3)cc1)C2Cl LogP,Please optimize the molecule O=C([O-])C1(c2cc3c(cc2Cl)OC2(CCC2)O3)CCC1 to have a lower LogP value.,N#Cc1cc2c(cc1C1(C(=O)[O-])CCC1)OC1(CCC1)O2 MR,Please optimize the molecule Cc1cc(OC(=O)CCNC(=O)c2ccco2)cc(C(C)C)c1 to have a lower MR value.,CC(C)(C)OC(=O)CCNC(=O)c1ccco1 @@ -1849,7 +1849,7 @@ BondNum,"There is a molecule composed of 12 single bonds, 3 double bonds, and 3 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 hydroxyl group, 1 ester group, and 1 nitrile group.",CCCOC(=O)CCC(O)c1ccc(OC)c(C#N)c1 AddComponent,Modify the molecule Fc1cccnc1NCc1cccc(Br)c1 by adding a benzene ring.,Fc1cc(-c2ccccc2)cnc1NCc1cccc(Br)c1 SubComponent,Please substitute a halo in the molecule CNc1cc(F)cc2c1[nH]c1nc(Oc3nnc(C)s3)nc(N3CC4CC3CC4[NH3+])c12 with a nitrile.,CNc1cc(C#N)cc2c1[nH]c1nc(Oc3nnc(C)s3)nc(N3CC4CC3CC4[NH3+])c12 -DelComponent,Modify the molecule halo by removing a CCOC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(C[NH+](C5CCC(C(=O)CCCI)CC5)C5CC5)c4)sc4c3CCCC4)cc2)cc1.,CCCC(=O)C1CCC([NH+](Cc2cccc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(CCc5ccc(C(=O)OCC)cc5)cc3)CCCC4)c2)C2CC2)CC1 +DelComponent,Modify the molecule CCOC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(C[NH+](C5CCC(C(=O)CCCI)CC5)C5CC5)c4)sc4c3CCCC4)cc2)cc1 by removing a halo.,CCCC(=O)C1CCC([NH+](Cc2cccc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(CCc5ccc(C(=O)OCC)cc5)cc3)CCCC4)c2)C2CC2)CC1 LogP,Please modify the molecule Cc1cc(CNC(=O)NC2CCCC2(C)C(=O)[O-])on1 to decrease its LogP value.,CC1(C(=O)[O-])CCCC1NC(=O)NCc1cc(CN)no1 MR,Please optimize the molecule CN(C)c1cccc(C(=O)N2CCCCC2c2ccc(C[NH+](C)C)cc2)c1 to have a higher MR value.,CN(C)c1cccc(C(=O)N2CCCCC2(N)c2ccc(C[NH+](C)C)cc2)c1 QED,Modify the molecule O=C1CCCc2[nH]c(=O)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc21 to have a lower QED value.,O=C([OH])c1ccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCCC4=O)CC2)cc1 @@ -1857,7 +1857,7 @@ AtomNum,"There is a molecule composed of 16 carbon atoms, 7 oxygen atoms, 2 nitr BondNum,"There is a molecule composed of 60 single bonds, 4 double bonds, and 17 rotatable bonds.",CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)[O-])C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OCOCC1C2CCC(C2)C1C FunctionalGroup,The molecule is composed of and 4 amide groups.,NC(=O)CC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-] AddComponent,Please add a benzene ring to the molecule Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCCC(=O)Nc1ccc(Cl)cc1.,Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(CCC(=O)Nc1ccc(Cl)cc1)c1ccccc1 -SubComponent,Modify the molecule thiol by substituting a Cc1nc2ccccc2n1SS with a halo.,Cc1nc2ccccc2n1SF +SubComponent,Modify the molecule Cc1nc2ccccc2n1SS by substituting a thiol with a halo.,Cc1nc2ccccc2n1SF DelComponent,Remove a halo from the molecule CCS(=O)(=O)N1CC2CN(c3ncccc3Cl)CC2(C(=O)[O-])C1.,CCS(=O)(=O)N1CC2CN(c3ccccn3)CC2(C(=O)[O-])C1 LogP,Modify the molecule CC(C)(O)CCCCCCC(Cl)(Cl)Cl to have a lower LogP value.,CC(C)(O)CCCCCCC(Cl)(Cl)C(=O)[OH] MR,Optimize the molecule COCC(CO)[NH2+]C1CCCc2cccnc21 to have a lower MR value.,COCC(C)[NH2+]C1CCCc2cccnc21 @@ -1866,7 +1866,7 @@ AtomNum,"Please generate a molecule with 18 carbon atoms, 5 oxygen atoms, 3 nitr BondNum,"The molecule has 19 single bonds, 1 double bond, 5 rotatable bonds, and 23 aromatic bonds.",Cc1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4C[NH+]4CCC(O)CC4)cc2)[NH2+]C3)c1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 5 halo groups.",FC(F)Oc1cc(I)c(Br)cc1Br AddComponent,Add a benzene ring to the molecule COc1ccc(-c2cc(CN(Cc3ccccc3)C(=O)C3CC3)no2)cc1OC.,COc1ccc(-c2cc(CN(Cc3ccccc3)C(=O)C3CC3)no2)c(-c2ccccc2)c1OC -SubComponent,Modify the molecule hydroxyl by substituting a O=S(=O)(Nc1cc(-c2ccc3[nH+]cc(C#CC4(O)CCOC4)n3n2)cnc1Cl)c1ccc(F)cc1 with a halo.,O=S(=O)(Nc1cc(-c2ccc3[nH+]cc(C#CC4(Cl)CCOC4)n3n2)cnc1Cl)c1ccc(F)cc1 +SubComponent,Modify the molecule O=S(=O)(Nc1cc(-c2ccc3[nH+]cc(C#CC4(O)CCOC4)n3n2)cnc1Cl)c1ccc(F)cc1 by substituting a hydroxyl with a halo.,O=S(=O)(Nc1cc(-c2ccc3[nH+]cc(C#CC4(Cl)CCOC4)n3n2)cnc1Cl)c1ccc(F)cc1 DelComponent,Modify the molecule COc1cc(C=C2SC(N3CC[NH+](C)CC3)=[NH+]C2=O)ccc1-c1ccc(C)cc1 by removing a amide.,COc1cc(C2SC2N2CC[NH+](C)CC2)ccc1-c1ccc(C)cc1 LogP,Please modify the molecule CC(NC(=O)C(F)F)c1ncn(C)n1 to increase its LogP value.,Cn1cnc(C(C)(NC(=O)C(F)F)c2ccccc2)n1 MR,Modify the molecule COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1F to have a higher MR value.,COc1ccc(C(=O)C2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1NO @@ -1875,8 +1875,8 @@ AtomNum,"The molecule consists of 20 carbon atoms, 3 oxygen atoms, and 4 nitroge BondNum,"Please generate a molecule with 9 single bonds, 9 rotatable bonds, and 75 aromatic bonds.",c1ccc(-c2ccccc2-c2ccc(-c3ccc(-c4cccc(-c5cccc(-c6cccc(-c7c8ccccc8c(-c8ccc(-c9ccc%10ccccc%10c9)cc8)c8ccccc78)c6)c5)c4)cc3)cc2)cc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 amide groups, 1 thioether group, 1 nitrile group, and 2 sulfide groups.",CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 AddComponent,Please add a aldehyde to the molecule COc1ccc(C(=O)Oc2ccc(C=C3SC(=O)N(CC(=O)OCC(C)C)C3=O)cc2)cc1.,COc1ccc(C(=O)Oc2ccc(C=C3SC(=O)N(CC(=O)OC(CC=O)C(C)C)C3=O)cc2)cc1 -SubComponent,Modify the molecule halo by substituting a Cc1onc(-c2c(F)cccc2Cl)c1C(N)=[NH+]OC(=O)c1ccco1 with a nitrile.,Cc1onc(-c2c(Cl)cccc2C#N)c1C(N)=[NH+]OC(=O)c1ccco1 -DelComponent,Remove a Cc1ccc(C(C)(C)C)c(Oc2cccc(F)n2)c1 from the molecule halo.,Cc1ccc(C(C)(C)C)c(Oc2ccccn2)c1 +SubComponent,Modify the molecule Cc1onc(-c2c(F)cccc2Cl)c1C(N)=[NH+]OC(=O)c1ccco1 by substituting a halo with a nitrile.,Cc1onc(-c2c(Cl)cccc2C#N)c1C(N)=[NH+]OC(=O)c1ccco1 +DelComponent,Remove a halo from the molecule Cc1ccc(C(C)(C)C)c(Oc2cccc(F)n2)c1.,Cc1ccc(C(C)(C)C)c(Oc2ccccn2)c1 LogP,Please modify the molecule CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(OCc5ccc(Br)cc5)cc4)c3C)c(=O)n2C1c1ccccc1Cl to decrease its LogP value.,CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(OCc5ccc(O)cc5)cc4)c3C)c(=O)n2C1c1ccccc1Cl MR,Please modify the molecule O=C([O-])c1cc(CNC(=O)N2CCOCC2)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O to increase its MR value.,O=C([O-])c1cc(CNC(=O)N2CCOCC2)c2ccc(Cc3cccc(Cl)c3)cn2c1=O QED,Optimize the molecule CN(CCc1ccccn1)C(=O)C=Cc1cn(C)c2ccccc12 to have a lower QED value.,CN(CCc1ccc(-c2ccccc2)cn1)C(=O)C=Cc1cn(C)c2ccccc12 @@ -1884,8 +1884,8 @@ AtomNum,"There is a molecule composed of 10 carbon atoms, 2 oxygen atoms, and 3 BondNum,"The molecule has 11 single bonds, 1 double bond, 4 rotatable bonds, and 10 aromatic bonds.",Cc1ccc2sc(C(=O)NCC(C)(C)C(C)C)c(N)c2c1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",CC[NH2+]CC1CCN(C(=O)c2ccc(-n3cc(C)cn3)cc2)CC1 AddComponent,Modify the molecule CCOC(c1noc(C2[NH2+]CCC2C)n1)C(C)C by adding a benzene ring.,CCOC(c1ccccc1)(c1noc(C2[NH2+]CCC2C)n1)C(C)C -SubComponent,Please substitute a Cc1oc(C(=O)[O-])cc1C[NH2+]CC(C)(O)CO in the molecule hydroxyl with a halo.,Cc1oc(C(=O)[O-])cc1C[NH2+]CC(C)(I)CO -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(C[NH2+]C(CCO)c2ccccc2)c1.,CC[NH2+]C(CCO)c1ccccc1 +SubComponent,Please substitute a hydroxyl in the molecule Cc1oc(C(=O)[O-])cc1C[NH2+]CC(C)(O)CO with a halo.,Cc1oc(C(=O)[O-])cc1C[NH2+]CC(C)(I)CO +DelComponent,Modify the molecule Cc1cccc(C[NH2+]C(CCO)c2ccccc2)c1 by removing a benzene ring.,CC[NH2+]C(CCO)c1ccccc1 LogP,Please optimize the molecule CC(C)(O)C([NH3+])C1=CCC=C1 to have a higher LogP value.,CC(C)(O)C([NH3+])C1=CCC=C1c1ccccc1 MR,Please optimize the molecule SCCCCCCCCCCc1ccsc1 to have a lower MR value.,ClCCCCCCCCCCc1ccsc1 QED,Please optimize the molecule CC(C)(C[NH3+])c1nccc(-c2ccccc2)n1 to have a lower QED value.,CC(C)(C[NH3+])c1nc(CC=O)cc(-c2ccccc2)n1 @@ -1894,7 +1894,7 @@ BondNum,"The molecule is composed of 11 single bonds, 6 rotatable bonds, and 11 FunctionalGroup,"Please generate a molecule consisting 2 hydroxyl groups, 2 thioether groups, and 2 sulfide groups.",CC1(C=NO)CSC(=NO)S1 AddComponent,Add a nitrile to the molecule Cc1cccc(-c2ccc(C(=O)N3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)c(=O)[nH]2)c1.,Cc1cccc(-c2ccc(C(=O)N3CCC(NS(=O)(=O)c4ccc(F)cc4C#N)CC3)c(=O)[nH]2)c1 SubComponent,Please substitute a halo in the molecule CCOCCCC(CNC(=O)OC(C)(C)C)(C(=O)[O-])c1ccccc1F with a nitrile.,CCOCCCC(CNC(=O)OC(C)(C)C)(C(=O)[O-])c1ccccc1C#N -DelComponent,Please remove a CCc1ccc(C([NH3+])Cc2ccc(I)cc2)o1 from the molecule benzene ring.,CCc1ccc(C([NH3+])CI)o1 +DelComponent,Please remove a benzene ring from the molecule CCc1ccc(C([NH3+])Cc2ccc(I)cc2)o1.,CCc1ccc(C([NH3+])CI)o1 LogP,Modify the molecule Cc1cc2c(cc1CNC(=O)C(O)C[NH3+])OCO2 to have a higher LogP value.,Cc1cc2c(cc1CC([NH3+])O)OCO2 MR,Optimize the molecule CC(C#N)C(=O)NCc1cccnn1 to have a higher MR value.,CC(=O)C(C)C(=O)NCc1cccnn1 QED,Modify the molecule O=C([O-])CC(O)C[NH2+]CC1(O)CCOC1 to increase its QED value.,CC(=O)C(C[NH2+]CC1(O)CCOC1)CC(=O)[O-] @@ -1911,7 +1911,7 @@ AtomNum,"Please generate a molecule with 14 carbon atoms, 2 oxygen atoms, 2 nitr BondNum,"There is a molecule with 41 single bonds, 2 double bonds, 8 rotatable bonds, and 18 aromatic bonds.",CC(=O)N1CC[NH+]2CC(CO[Si](C)(C)C(C)(C)C)N(c3cc(-c4ccc(F)cc4C)c(N(C)C(=O)C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cn3)CC2C1 FunctionalGroup,"Please generate a molecule with 3 benzene ring groups, 1 hydroxyl group, 2 amide groups, and 1 amine group.",C=CC(=O)Nc1cccc(C(=O)Nc2cccc(C(C)Nc3cncc(-c4ccc(O)c(OC)c4)n3)c2)c1 AddComponent,Add a hydroxyl to the molecule CC1=CCCN(C(=O)N(CC(=O)[O-])C(C)C)C1.,CC1=CCCN(C(=O)N(CC(=O)[O-])C(C)CO)C1 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(Br)cc1NC(=O)c1ccc(Cl)o1 with a carboxyl.,Cc1ccc(C(=O)[OH])cc1NC(=O)c1ccc(Cl)o1 +SubComponent,Modify the molecule Cc1ccc(Br)cc1NC(=O)c1ccc(Cl)o1 by substituting a halo with a carboxyl.,Cc1ccc(C(=O)[OH])cc1NC(=O)c1ccc(Cl)o1 DelComponent,Remove a hydroxyl from the molecule CCOc1c(OC)cccc1C1=C(O)C(=O)N(c2cccc(C(=O)OC)c2)C1c1cn(C)c2ccc(OC)cc12.,CCOc1c(OC)cccc1C1=CC(=O)N(c2cccc(C(=O)OC)c2)C1c1cn(C)c2ccc(OC)cc12 LogP,Please modify the molecule ClC(Cl)Oc1cccc2ccccc12 to decrease its LogP value.,ClCOc1cccc2ccccc12 MR,Modify the molecule Cc1ccc(C(CCC2CC2)NN)cc1C to decrease its MR value.,CC(C)(CCC1CC1)NN @@ -1947,8 +1947,8 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, 2 oxygen atoms, 3 ni BondNum,"There is a molecule composed of 12 single bonds, 2 double bonds, 6 rotatable bonds, and 6 aromatic bonds.",O=C([O-])CCCCCN1C(=O)Cc2cc(I)ccc21 FunctionalGroup,"There is a molecule composed of 1 hydroxyl group, 1 amide group, and 1 halo group.",Cc1cccc2c1C1C(CCl)CN(C(=O)c3cc4cc(OCC[NH+](C)C)ccc4[nH]3)C1CC2O AddComponent,Modify the molecule COC1(C)OC2CN(c3ccccc3)C=[N+](c3ccccc3)CC2OC1(C)OC by adding a amine.,COC1(C)OC2CN(c3ccccc3)C=[N+](c3ccccc3)CC2OC1(CN)OC -SubComponent,Substitute a FC(F)(F)c1ccc(C=Cc2ncc(C(F)(F)F)c3cc4c(cc23)OCO4)cc1 in the molecule halo with a nitro.,ONC(F)(F)c1ccc(C=Cc2ncc(C(F)(F)F)c3cc4c(cc23)OCO4)cc1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(c2ccc(OCC(C)(C)C)cc2)C(C)c2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)cc1.,Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(c2ccc(OCC(C)(C)C)cc2)C(C)C(=O)NCCS(=O)(=O)[O-])cc1 +SubComponent,Substitute a halo in the molecule with a nitro.,ONC(F)(F)c1ccc(C=Cc2ncc(C(F)(F)F)c3cc4c(cc23)OCO4)cc1 +DelComponent,Modify the molecule Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(c2ccc(OCC(C)(C)C)cc2)C(C)c2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)cc1 by removing a benzene ring.,Cc1cc(C(F)(F)F)ccc1-c1ccc(NC(=O)C(c2ccc(OCC(C)(C)C)cc2)C(C)C(=O)NCCS(=O)(=O)[O-])cc1 LogP,Please optimize the molecule FC1OCCCC1NCc1[nH+]cc2n1CCCC2 to have a higher LogP value.,FC1OCCCC1Cc1[nH+]cc2n1CCCC2 MR,Modify the molecule CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH2+]C(C)(C)c1ccc2c(c1)OCO2 to have a lower MR value.,CCOC(=O)c1c(C2CC2)csc1[NH2+]C(C)(C)c1ccc2c(c1)OCO2 QED,Modify the molecule C=C(C1CCCC1)[NH+]1CCN(Cc2cc(F)cc(NC(=O)c3ccc(C)nc3C)c2C)CC1 to have a higher QED value.,C=C(C1CCCC1)[NH+]1CCN(C(CF)NC(=O)c2ccc(C)nc2C)CC1 @@ -1966,7 +1966,7 @@ BondNum,"The molecule is composed of 9 single bonds, 4 rotatable bonds, and 12 a FunctionalGroup,"There is a molecule with 1 benzene ring group, 3 amide groups, 2 thioether groups, and 1 sulfide group.",CCC(=O)N1CSCC1C(=O)Nc1cccc(C(=O)N2CCCC2)c1 AddComponent,Please add a hydroxyl to the molecule C=CCC(CC)n1cc(-c2ccc3c(c2)N(C(=O)C2CC2)CC(C)N3C(C)=O)cn1.,C=CCC(O)(CC)n1cc(-c2ccc3c(c2)N(C(=O)C2CC2)CC(C)N3C(C)=O)cn1 SubComponent,Please substitute a halo in the molecule Cc1nc(C[NH+](C)Cc2cccc(-c3cccc(F)c3)c2)nc2c1CCC(=O)N2CC1CC1 with a nitrile.,Cc1nc(C[NH+](C)Cc2cccc(-c3cccc(C#N)c3)c2)nc2c1CCC(=O)N2CC1CC1 -DelComponent,Modify the molecule halo by removing a CCn1nc(C)c(Cl)c1CC(=O)c1ccc(F)cc1F.,CCn1nc(C)c(Cl)c1CC(=O)c1ccc(F)cc1 +DelComponent,Modify the molecule CCn1nc(C)c(Cl)c1CC(=O)c1ccc(F)cc1F by removing a halo.,CCn1nc(C)c(Cl)c1CC(=O)c1ccc(F)cc1 LogP,Modify the molecule c1ccc(CC2CC[NH+](CCC3CC[NH2+]C3)CC2)cc1 to have a lower LogP value.,OC1(CC[NH+]2CCC(Cc3ccccc3)CC2)CC[NH2+]C1 MR,Please optimize the molecule Cc1ccc(NC(=O)CC(=O)N2CCCC2)c(Br)c1 to have a lower MR value.,Cc1ccc(NC(=O)CC(=O)N2CCCC2)c(NO)c1 QED,Optimize the molecule Cc1ccc(OC(=C(F)c2ccc(F)cc2)C(C(=O)OCc2ccccc2)C(C)C)cc1 to have a higher QED value.,Cc1ccc(OC(=C(O)c2ccc(F)cc2)C(C(=O)OCc2ccccc2)C(C)C)cc1 @@ -1975,7 +1975,7 @@ BondNum,"The molecule contains 12 single bonds, 6 rotatable bonds, and 12 aromat FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 amide groups, 1 amine group, 2 nitrile groups, and 1 sulfide group.",CCn1c(=C(C#N)C(=O)NCC#N)sc(=CNc2cccc(NC(=O)C[NH+](C)CC)c2)c1=O AddComponent,Modify the molecule COc1cccc2c1OC1C3CCC4(CC3)C[NH+](Cc3ccccc3)CCC214 by adding a hydroxyl.,COc1cccc2c1OC1C3CCC4(CC3)C[NH+](Cc3ccccc3O)CCC214 SubComponent,Substitute a nitrile in the molecule Cc1nc(CNc2nccc(C#N)n2)cs1 with a nitro.,Cc1nc(CNc2nccc(NO)n2)cs1 -DelComponent,Modify the molecule amide by removing a COCCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1.,COCCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1 +DelComponent,Modify the molecule COCCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1 by removing a amide.,COCCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1 LogP,Please optimize the molecule O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccc(Br)cn1 to have a lower LogP value.,O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Br)cn1 MR,Modify the molecule CN(Cc1cc(Cl)ccc1N)C1CCS(=O)(=O)C1 to increase its MR value.,CN(Cc1cc(S)ccc1N)C1CCS(=O)(=O)C1 QED,Modify the molecule C#Cc1cccc(NCc2cc(C(N)=O)ccc2F)c1 to have a lower QED value.,C#Cc1cccc(NCc2cc(C(N)=O)ccc2F)c1-c1ccccc1 @@ -1984,7 +1984,7 @@ BondNum,"There is a molecule with 8 single bonds, 1 double bond, 4 rotatable bon FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, 1 halo group, and 1 sulfide group.",O=C([O-])CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S AddComponent,Please add a hydroxyl to the molecule CP(C)(=O)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.,CP(C)(=O)c1ccc(Cc2cc(C3OC(C(O)O)C(O)C(O)C3O)ccc2Cl)cc1 SubComponent,Substitute a halo in the molecule CCOC(C)OC(C)COc1c(N)ccc(F)c1F with a nitro.,CCOC(C)OC(C)COc1c(N)ccc(NO)c1F -DelComponent,Modify the molecule amine by removing a CCONC=[NH+]C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1OC(F)F.,CCOC=[NH+]C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1OC(F)F +DelComponent,Modify the molecule CCONC=[NH+]C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1OC(F)F by removing a amine.,CCOC=[NH+]C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1OC(F)F LogP,Please optimize the molecule O=C(Nc1ccc(-c2ccccc2)cc1)n1oc(=O)cc1-c1ccccc1 to have a lower LogP value.,O=CCc1ccc(-c2cc(=O)on2C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 MR,Please optimize the molecule COC(=O)c1cc(OCC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1 to have a higher MR value.,COC(=O)c1cc(OCC(=O)N2CC[NH+](Cc3ccc(S)cc3)CC2)cc(C(=O)OC)c1 QED,Please optimize the molecule C[NH+]=C(NCc1ccc(Br)cc1)N1CCN(c2cnn(C)c2)C(=O)C1 to have a lower QED value.,C[NH+]=C(NCBr)N1CCN(c2cnn(C)c2)C(=O)C1 @@ -2001,7 +2001,7 @@ AtomNum,"The molecule consists of 12 carbon atoms, 1 oxygen atom, and 2 nitrogen BondNum,"There is a molecule with 16 single bonds, 2 double bonds, 2 rotatable bonds, and 5 aromatic bonds.",Cn1cc(Cl)c(CN2C(=O)NC3(CCCCCC3)C2=O)n1 FunctionalGroup,"There is a molecule with 1 ketone group, 1 ester group, 1 amide group, and 2 sulfide groups.",Cc1ccc(C(=O)CCC(=O)OCC(=O)N(C)Cc2ccsc2)s1 AddComponent,Modify the molecule CC([NH3+])(C(=O)N1CCC2CCCCC2C1)c1ccccc1 by adding a hydroxyl.,CC([NH3+])(C(=O)N1CCC2CCCCC2C1)c1ccccc1O -SubComponent,Modify the molecule halo by substituting a O=C(c1cc(-c2ccccc2F)n[nH]1)N1CC2CCC(Oc3cccnc3)C2C1 with a nitro.,ONc1ccccc1-c1cc(C(=O)N2CC3CCC(Oc4cccnc4)C3C2)[nH]n1 +SubComponent,Modify the molecule O=C(c1cc(-c2ccccc2F)n[nH]1)N1CC2CCC(Oc3cccnc3)C2C1 by substituting a halo with a nitro.,ONc1ccccc1-c1cc(C(=O)N2CC3CCC(Oc4cccnc4)C3C2)[nH]n1 DelComponent,Please remove a benzene ring from the molecule OCc1ccc(C[NH2+]CC2CCCC2O)cc1.,OCC[NH2+]CC1CCCC1O LogP,Modify the molecule Cc1ccc(NC2=[NH+]C(=O)C(=Cc3c(C)cc(C)cc3C)S2)cc1 to increase its LogP value.,Cc1ccc(NCSCc2c(C)cc(C)cc2C)cc1 MR,Please optimize the molecule CC[NH2+]C(C1CCOCC1)C(OC)C(C)(C)C to have a higher MR value.,CC[NH2+]C(C1CCOCC1c1ccccc1)C(OC)C(C)(C)C @@ -2011,7 +2011,7 @@ BondNum,"There is a molecule consisting of 15 single bonds, 5 rotatable bonds, a FunctionalGroup,"The molecule has 1 benzene ring group, and 3 halo groups.",CCC(Br)c1cn(CC(F)(F)c2ccccc2)nn1 AddComponent,Modify the molecule CN(Cc1ccccc1)C(=O)N(CCC(=O)[O-])C1CC1 by adding a nitrile.,CN(Cc1ccccc1)C(=O)N(CCC(=O)[O-])C1CC1C#N SubComponent,Please substitute a halo in the molecule CC[NH2+]Cc1ccc(CC)c(Br)c1 with a thiol.,CC[NH2+]Cc1ccc(CC)c(S)c1 -DelComponent,Modify the molecule benzene ring by removing a COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(-c2ccccc2)[nH]c1=O)CC3.,COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc[nH]c1=O)CC3 +DelComponent,Modify the molecule COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(-c2ccccc2)[nH]c1=O)CC3 by removing a benzene ring.,COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc[nH]c1=O)CC3 LogP,Please optimize the molecule O=C(NC1CCOC2(CCCC2)C1)N1CCC(Oc2ccccc2Cl)C1 to have a lower LogP value.,O=C(NC1CCOC2(CCCC2)C1)N1CCC(Oc2ccccc2)C1 MR,Please modify the molecule CCCCN(CC)C(=O)C1CC([NH3+])C(C)CC1C to decrease its MR value.,CCCC(CC)C1C(C)CC(C)C1[NH3+] QED,Modify the molecule Cn1c(-c2ccc(F)cc2)nn(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O to have a lower QED value.,Cn1c(-c2ccc(C#N)cc2)nn(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O @@ -2020,7 +2020,7 @@ BondNum,"The molecule consists of 16 single bonds, 7 rotatable bonds, and 6 arom FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 hydroxyl group, 1 ester group, 1 amine group, and 3 halo groups.",COC(=O)C(C)(O)CNc1ccc(Br)c(Cl)c1Cl AddComponent,Modify the molecule CC1C(O)C(CO)OC(Cc2ccc(CCCCCCc3ccc(CC4OC(CO)C(O)C(O)C4O)c(-c4cccc(CC(=O)[O-])c4)c3)cc2-c2cccc(CC(=O)[O-])c2)C1O by adding a aldehyde.,CC1C(O)C(CO)OC(Cc2ccc(CCCCCCc3ccc(CC4(CC=O)OC(CO)C(O)C(O)C4O)c(-c4cccc(CC(=O)[O-])c4)c3)cc2-c2cccc(CC(=O)[O-])c2)C1O SubComponent,Please substitute a nitrile in the molecule COC(=O)C1(C#N)C2c3ccccc3C3C4c5ccccc5C(C3N2C)C1N4C with a aldehyde.,CC(=O)C1(C(=O)OC)C2c3ccccc3C3C4c5ccccc5C(C3N2C)C1N4C -DelComponent,Modify the molecule benzene ring by removing a CCOc1ccc(Cc2cc(C3SC(CC)C(C)C(OCc4ccccc4)C3OCc3ccccc3)c(C)cc2C)cc1.,CCOCc1cc(C2SC(CC)C(C)C(OCc3ccccc3)C2OCc2ccccc2)c(C)cc1C +DelComponent,Modify the molecule CCOc1ccc(Cc2cc(C3SC(CC)C(C)C(OCc4ccccc4)C3OCc3ccccc3)c(C)cc2C)cc1 by removing a benzene ring.,CCOCc1cc(C2SC(CC)C(C)C(OCc3ccccc3)C2OCc2ccccc2)c(C)cc1C LogP,Please modify the molecule O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CC[NH+](Cc2cccc(F)c2F)CC1 to decrease its LogP value.,O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CC[NH+](C(F)F)CC1 MR,Optimize the molecule COc1ccc(Br)c(CC([NH3+])C2CCC(C)O2)c1 to have a lower MR value.,COc1cccc(CC([NH3+])C2CCC(C)O2)c1 QED,Optimize the molecule CN(C)c1ccc2c(c1)CC([NH3+])CN2 to have a lower QED value.,CN(C)c1ccc2c(c1)CC([NH3+])C2 @@ -2029,7 +2029,7 @@ BondNum,"The molecule has 18 single bonds, 1 double bond, 11 rotatable bonds, an FunctionalGroup,"The molecule has 1 amide group, 1 halo group, and 1 sulfone group.",O=C(c1nn(C2CC[NH2+]C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 AddComponent,Please add a hydroxyl to the molecule C[N+]1(CCO)C2CC(CC(C#N)(c3ccccc3)c3ccccc3)CC3CCC321.,C[N+]1(CCO)C2(O)CC(CC(C#N)(c3ccccc3)c3ccccc3)CC3CCC321 SubComponent,Substitute a hydroxyl in the molecule CC([NH3+])(CO)CCCCSc1cnccn1 with a carboxyl.,CC([NH3+])(CCCCSc1cnccn1)CC(=O)[OH] -DelComponent,Remove a [NH3+]C1CCC2CN(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC12 from the molecule benzene ring.,C[NH+]1CCC(NC(=O)N2CC3CCC([NH3+])C3C2)CC1 +DelComponent,Remove a benzene ring from the molecule [NH3+]C1CCC2CN(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC12.,C[NH+]1CCC(NC(=O)N2CC3CCC([NH3+])C3C2)CC1 LogP,Please modify the molecule CCCCOc1ccc2c(c1)S(=O)CCC21NC(=O)NC1=O to decrease its LogP value.,CCCCOc1ccc2c(c1)S(=O)CC(O)C21NC(=O)NC1=O MR,Please optimize the molecule CNC(C#N)CCOC1CC(C)CC(C)C1 to have a higher MR value.,CC1CC(C)CC(OCCC(C#N)NCc2ccccc2)C1 QED,Please optimize the molecule N#Cc1ccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1C(F)(F)F to have a higher QED value.,N#Cc1ccc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)C(O)C2)cc1C(F)(F)F @@ -2037,7 +2037,7 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 1 nitrogen atom, 1 sul BondNum,"The molecule has 13 single bonds, 1 double bond, 6 rotatable bonds, and 6 aromatic bonds.",COC(=O)C1CC1CCc1ccc(OC(C)C)cc1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 hydroxyl group, and 1 amide group.",CC[NH+](C)C(C(=O)Nc1ccc(N(C)CCO)cc1)c1ccccc1 AddComponent,Please add a benzene ring to the molecule CCc1ccc(-c2ccc(Cl)c(Cl)c2F)cc1C1C(=O)CCC1=O.,CCc1ccc(-c2ccc(Cl)c(Cl)c2F)cc1C1C(=O)CC(c2ccccc2)C1=O -SubComponent,Modify the molecule nitrile by substituting a CCc1c(C)sc(Nc2nc(C)nc3c2NC(=O)C(CC(C)C)N3)c1C#N with a hydroxyl.,CCc1c(C)sc(Nc2nc(C)nc3c2NC(=O)C(CC(C)C)N3)c1O +SubComponent,Modify the molecule CCc1c(C)sc(Nc2nc(C)nc3c2NC(=O)C(CC(C)C)N3)c1C#N by substituting a nitrile with a hydroxyl.,CCc1c(C)sc(Nc2nc(C)nc3c2NC(=O)C(CC(C)C)N3)c1O DelComponent,Please remove a benzene ring from the molecule Cc1cccc(CCC(=O)NCCCN=[N+]=[N-])c1.,CCCC(=O)NCCCN=[N+]=[N-] LogP,Optimize the molecule Fc1cccc(CCNc2nc(Nc3ccc4[nH]cc(C5=CC[NH2+]CC5)c4c3)ncc2Br)c1 to have a higher LogP value.,CC(=O)c1cccc(CCNc2nc(Nc3ccc4[nH]cc(C5=CC[NH2+]CC5)c4c3)ncc2Br)c1 MR,Please optimize the molecule CC([NH2+]CCc1ccccc1)c1ccc(OCC#N)cc1 to have a lower MR value.,CC([NH2+]CCc1ccccc1)OCC#N @@ -2046,7 +2046,7 @@ AtomNum,"There is a molecule consisting of 9 carbon atoms, 4 oxygen atoms, and 1 BondNum,"There is a molecule with 12 single bonds, 7 rotatable bonds, and 6 aromatic bonds.",CCC(CC)COc1ccc(C)nc1CC(C)[NH3+] FunctionalGroup,"The molecule consists of 1 benzene ring group, and 2 halo groups.",O=C(Nc1ccc(F)cc1F)NC1CCCCCCC1 AddComponent,Please add a hydroxyl to the molecule CCC1C[NH+](CC(=O)NCc2ccco2)CCC1[NH3+].,CCC1C[NH+](CC(=O)NC(O)c2ccco2)CCC1[NH3+] -SubComponent,Please substitute a O=C(Nc1cncnc1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCCC1C2 in the molecule halo with a nitrile.,N#CC(F)(F)c1cncc(-c2ccc3c(n2)N(C(=O)Nc2cncnc2)C2CCCN3C2)c1 +SubComponent,Please substitute a halo in the molecule O=C(Nc1cncnc1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CCCC1C2 with a nitrile.,N#CC(F)(F)c1cncc(-c2ccc3c(n2)N(C(=O)Nc2cncnc2)C2CCCN3C2)c1 DelComponent,Remove a amide from the molecule CC(C)CC1CN(C(C[NH2+]Cc2ccccc2)Cc2ccc3ccccc3c2)C(=O)C(=O)N1CCc1cccc(C(F)(F)F)c1.,CC(C)CC1C(C(C[NH2+]Cc2ccccc2)Cc2ccc3ccccc3c2)ON1CCc1cccc(C(F)(F)F)c1 LogP,Modify the molecule CC1=C[SH](c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)C=C1 to have a lower LogP value.,CC1=C[SH](c2cc(C(F)NO)nn2-c2ccc(S(N)(=O)=O)cc2)C=C1 MR,Optimize the molecule OC1CCCCCC1C1CCc2ccccc2C1O to have a higher MR value.,ONC1CCCCCC1C1CCc2ccccc2C1O @@ -2055,7 +2055,7 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 6 oxygen atoms, and 1 BondNum,"The molecule has 9 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",CCc1nn(-c2ncc(C)cc2N)c(CC)c1[N+](=O)[O-] FunctionalGroup,"The molecule has 1 benzene ring group, and 1 sulfide group.",COc1cccc(C([NH3+])Cc2csc(C)n2)c1 AddComponent,Add a benzene ring to the molecule O=C(Nc1cccc2c1CN(Cc1cccc(C[Si])c1)C2=O)c1cc(Cl)ccc1[S-].,O=C(Nc1cccc2c1CN(Cc1cc(C[Si])cc(-c3ccccc3)c1)C2=O)c1cc(Cl)ccc1[S-] -SubComponent,Modify the molecule halo by substituting a CCCCCn1c(N2CCC[NH+](CCC(CN(C)C(=O)c3cc(C4C=NN=N4)ccc3OC)c3ccc(F)cc3)CC2)nc2ccccc21 with a aldehyde.,CC(=O)c1ccc(C(CC[NH+]2CCCN(c3nc4ccccc4n3CCCCC)CC2)CN(C)C(=O)c2cc(C3C=NN=N3)ccc2OC)cc1 +SubComponent,Modify the molecule CCCCCn1c(N2CCC[NH+](CCC(CN(C)C(=O)c3cc(C4C=NN=N4)ccc3OC)c3ccc(F)cc3)CC2)nc2ccccc21 by substituting a halo with a aldehyde.,CC(=O)c1ccc(C(CC[NH+]2CCCN(c3nc4ccccc4n3CCCCC)CC2)CN(C)C(=O)c2cc(C3C=NN=N3)ccc2OC)cc1 DelComponent,Remove a hydroxyl from the molecule CC(O)C(C)[NH2+]C1COCC1(C)C.,CCC(C)[NH2+]C1COCC1(C)C LogP,Please modify the molecule C=CC1CC(c2ccccc2)=C2CCCC2C1 to decrease its LogP value.,C=CC1CC(c2ccccc2CC=O)=C2CCCC2C1 MR,Please modify the molecule CC(C[NH+](C)Cc1ccc(F)c2cccnc12)C(=O)[O-] to increase its MR value.,CC(C[NH+](C)Cc1ccc(C(=O)[OH])c2cccnc12)C(=O)[O-] @@ -2064,8 +2064,8 @@ AtomNum,"Please generate a molecule consisting 23 carbon atoms, 4 oxygen atoms, BondNum,"There is a molecule composed of 14 single bonds, 3 double bonds, 5 rotatable bonds, and 16 aromatic bonds.",O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)N1CC[NH+](Cc2nc3ccccc3s2)CC1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 ketone group, 1 amide group, and 1 halo group.",COc1ccc(OC)c(N=NC(C(C)=O)C(=O)Nc2cc(OC)c(OC)cc2Cl)c1 AddComponent,Please add a hydroxyl to the molecule C[NH2+]Cc1c(C)oc2ccccc12.,C[NH2+]C(O)c1c(C)oc2ccccc12 -SubComponent,Please substitute a COc1ncccc1Cn1ccc2cc(C#N)ccc21 in the molecule nitrile with a halo.,COc1ncccc1Cn1ccc2cc(F)ccc21 -DelComponent,Modify the molecule benzene ring by removing a CC1CCN(c2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)nn2)CC1.,C=CC(=O)N1CCN(c2ccc(N3CCC(C)CC3)nn2)CC1 +SubComponent,Please substitute a nitrile in the molecule COc1ncccc1Cn1ccc2cc(C#N)ccc21 with a halo.,COc1ncccc1Cn1ccc2cc(F)ccc21 +DelComponent,Modify the molecule CC1CCN(c2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)nn2)CC1 by removing a benzene ring.,C=CC(=O)N1CCN(c2ccc(N3CCC(C)CC3)nn2)CC1 LogP,Modify the molecule NC(=O)C1CCC[NH+](Cc2ccccc2NC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)C1 to have a lower LogP value.,NC(=O)C1CCC[NH+](Cc2ccccc2CC(=O)N2CC(=O)Nc3ccccc32)C1 MR,Please optimize the molecule CCCCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)cc1OCC to have a higher MR value.,CCCCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)c(S)c1OCC QED,Please modify the molecule CS(=O)(=O)CCSc1nc(N)ncc1Br to decrease its QED value.,CS(=O)(=O)CCSc1nc(N)ncc1C(=O)[OH] @@ -2074,7 +2074,7 @@ BondNum,"The molecule contains 14 single bonds, 10 rotatable bonds, and 6 aromat FunctionalGroup,There is a molecule composed of and 3 ester groups.,CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC AddComponent,Modify the molecule Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)C(C)C(=O)NC(C)(C)C by adding a hydroxyl.,Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)C(CO)C(=O)NC(C)(C)C SubComponent,Substitute a halo in the molecule COC(=O)C1(NC(=O)CCc2ccccc2Br)CCC(C)CC1 with a nitrile.,COC(=O)C1(NC(=O)CCc2ccccc2C#N)CCC(C)CC1 -DelComponent,Remove a CCC(C#Cc1ccccc1OC(C)CO)NC(=O)OC(C)(C)C from the molecule hydroxyl.,CCC(C#Cc1ccccc1OC(C)C)NC(=O)OC(C)(C)C +DelComponent,Remove a hydroxyl from the molecule CCC(C#Cc1ccccc1OC(C)CO)NC(=O)OC(C)(C)C.,CCC(C#Cc1ccccc1OC(C)C)NC(=O)OC(C)(C)C LogP,Please modify the molecule CC(S)C(=O)NCC(C)(C)[NH+](C)C to decrease its LogP value.,CC(NO)C(=O)NCC(C)(C)[NH+](C)C MR,Modify the molecule C=CC[NH+](CC=C)CCc1ccc(CS(=O)(=O)c2ccc(C(C)C)cc2)cc1 to decrease its MR value.,C=CC[NH+](CC=C)CCc1ccc(CS(=O)(=O)C(C)C)cc1 QED,Please optimize the molecule O=C(OCc1ccc(Br)cc1)c1cc(Cl)ncc1[N+](=O)[O-] to have a lower QED value.,O=C(OCBr)c1cc(Cl)ncc1[N+](=O)[O-] @@ -2083,7 +2083,7 @@ BondNum,"The molecule consists of 18 single bonds, 1 double bond, and 2 rotatabl FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, 3 amine groups, 1 halo group, and 1 sulfide group.",CCNC(NCC(=O)N1CCc2sccc2C1)=[NH+]Cc1cccc(F)c1 AddComponent,Add a hydroxyl to the molecule Cc1ccc(-c2c(C(F)F)nn(-c3ccc(C)cc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.,Cc1ccc(-c2c(C(F)F)nn(-c3ccc(C)c(O)c3)c2-c2ccc(S(C)(=O)=O)cc2)cc1 SubComponent,Please substitute a halo in the molecule COC(=O)Nc1cccc(NCc2cccc(Cl)c2Cl)c1 with a carboxyl.,COC(=O)Nc1cccc(NCc2cccc(C(=O)[OH])c2Cl)c1 -DelComponent,Modify the molecule benzene ring by removing a COc1cccc(CNC(=O)N(CCO)Cc2ccccc2)c1.,COCNC(=O)N(CCO)Cc1ccccc1 +DelComponent,Modify the molecule COc1cccc(CNC(=O)N(CCO)Cc2ccccc2)c1 by removing a benzene ring.,COCNC(=O)N(CCO)Cc1ccccc1 LogP,Please modify the molecule Cc1ccc(N2CCc3c(N)cccc3C2)c(C#N)c1 to increase its LogP value.,Cc1ccc(N2CCc3c(N)cccc3C2)cc1 MR,Optimize the molecule COc1ccc(C(=O)N2CC[NH+](CC3CC3)CC2)cc1S(=O)(=O)N1CCCCC1C to have a higher MR value.,COc1ccc(C(=O)N2CC[NH+](CC3CC3CC=O)CC2)cc1S(=O)(=O)N1CCCCC1C QED,Modify the molecule O=C([O-])CC(NC(=O)COc1ccc(Cl)cc1)c1cccs1 to increase its QED value.,O=C([O-])CC(Oc1ccc(Cl)cc1)c1cccs1 @@ -2091,7 +2091,7 @@ AtomNum,"The molecule has 18 carbon atoms, 2 oxygen atoms, and 2 nitrogen atoms. BondNum,"Please generate a molecule composed of 5 single bonds, 1 double bond, 3 rotatable bonds, and 5 aromatic bonds.",COCC(=O)Nc1ccon1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amine group, and 1 nitrile group.",Cc1cc2c(C#N)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C1CCC[NH+]1CC2 AddComponent,Add a hydroxyl to the molecule O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1c2c(nc3ccc(Cl)cc13)CCC2.,O=C(NCc1ccc(S(=O)(=O)N2CCC(O)C2)cc1)c1c2c(nc3ccc(Cl)cc13)CCC2 -SubComponent,Substitute a CCn1c(C2COCCO2)nnc1N1CCC(O)(C(F)(F)F)C1 in the molecule hydroxyl with a halo.,CCn1c(C2COCCO2)nnc1N1CCC(F)(C(F)(F)F)C1 +SubComponent,Substitute a hydroxyl in the molecule with a halo.,CCn1c(C2COCCO2)nnc1N1CCC(F)(C(F)(F)F)C1 DelComponent,Modify the molecule N#Cc1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cccc5c4C(O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5=O)c3c2)cc1 by removing a benzene ring.,N#Cc1ccc(-c2ccc3c4ccc(C#N)cc4n(-c4cccc5c4C(O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5=O)c3c2)cc1 LogP,Please modify the molecule C[NH2+]CCN(C)Cc1c(C(=O)NN)oc2ccccc12 to increase its LogP value.,C[NH2+]CC(S)N(C)Cc1c(C(=O)NN)oc2ccccc12 MR,Modify the molecule Cc1ccccc1-c1nc(C)c(CNC(=O)COc2ccccc2)s1 to decrease its MR value.,Cc1ccccc1-c1nc(C)c(CNC(=O)CO)s1 @@ -2101,7 +2101,7 @@ BondNum,"The molecule contains 8 single bonds, 1 double bond, 3 rotatable bonds, FunctionalGroup,The molecule contains and 5 hydroxyl groups.,OC1COC(O)(C(O)P)C(O)C1O AddComponent,Modify the molecule Cc1nc2ccc(C(CO)N3CC[NH2+]CC3)cc2[nH]1 by adding a benzene ring.,Cc1nc2ccc(C(CO)N3CC[NH2+]CC3c3ccccc3)cc2[nH]1 SubComponent,Please substitute a halo in the molecule COc1cc(C=CC(=O)C=Cc2c(F)cccc2Br)ccc1O with a aldehyde.,CC(=O)c1cccc(Br)c1C=CC(=O)C=Cc1ccc(O)c(OC)c1 -DelComponent,Remove a CC(C)(C#N)CC(F)(F)F from the molecule halo.,CC(C)(C#N)CC(F)F +DelComponent,Remove a halo from the molecule CC(C)(C#N)CC(F)(F)F.,CC(C)(C#N)CC(F)F LogP,Please optimize the molecule NC(=O)CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(CO)C(=O)[O-] to have a higher LogP value.,N#CCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-] MR,Optimize the molecule O=C(NNC(=O)c1csc(-c2ccsc2)n1)c1ccc([N+](=O)[O-])cc1 to have a higher MR value.,O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1O)c1csc(-c2ccsc2)n1 QED,Modify the molecule CC(C)OP(=O)(OC(C)C)C(F)(F)CCCCSCCCO to have a higher QED value.,CC(C)OP(=O)(OC(C)C)C(F)CCCCSCCCO @@ -2109,7 +2109,7 @@ AtomNum,"Please generate a molecule consisting 16 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule with 14 single bonds, 1 double bond, 2 rotatable bonds, and 11 aromatic bonds.",O=C(c1cn(-c2ccc(C(F)(F)F)cn2)nn1)N1CCC[NH2+]CC1 FunctionalGroup,Please generate a molecule consisting and 2 amide groups.,Cc1nn(C(C)C)c(C)c1CN(C)C(=O)CN1CCCC1=O AddComponent,Modify the molecule COc1ccccc1C(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1 by adding a hydroxyl.,COc1cccc(O)c1C(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1 -SubComponent,Modify the molecule halo by substituting a CCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc(Cl)c1OCc1cccc(C)c1 with a aldehyde.,CC(=O)c1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc(OCC)c1OCc1cccc(C)c1 +SubComponent,Modify the molecule CCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc(Cl)c1OCc1cccc(C)c1 by substituting a halo with a aldehyde.,CC(=O)c1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc(OCC)c1OCc1cccc(C)c1 DelComponent,Remove a benzene ring from the molecule COC(=O)c1ccccc1-c1ncc2nn(Cc3ccccc3OC)cc2n1.,COC(=O)c1ncc2nn(Cc3ccccc3OC)cc2n1 LogP,Please modify the molecule Cc1cc(C#N)cc(C)c1OCC(C1CCCCC1)C1(c2ccc(Cl)cc2)Nc2ccccc2N1 to decrease its LogP value.,Cc1cc(C#N)cc(C)c1OCC(C1CCCCC1N)C1(c2ccc(Cl)cc2)Nc2ccccc2N1 MR,Modify the molecule CCC(COC)Nc1cnn(C)c(=O)c1Cl to increase its MR value.,CCC(COC)Nc1cnn(C)c(=O)c1C(=O)[OH] @@ -2118,7 +2118,7 @@ AtomNum,"Please generate a molecule composed of 14 carbon atoms, 3 nitrogen atom BondNum,"There is a molecule composed of 12 single bonds, 3 double bonds, 6 rotatable bonds, and 11 aromatic bonds.",CNS(=O)(=O)c1cccc(CNC(NCc2nc(C)c(C)o2)=[NH+]C)c1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, and 1 halo group.",O=C(Nc1cnn(CC2CC2)c1)c1ccc(I)cc1 AddComponent,Modify the molecule COc1ccc(C2=C(O)C(=O)N(c3ccc(Br)cc3C)C2c2cccc(O)c2)cc1 by adding a hydroxyl.,COc1ccc(C2=C(O)C(=O)N(c3ccc(Br)c(O)c3C)C2c2cccc(O)c2)cc1 -SubComponent,Please substitute a ClP(Cl)c1cccc2cc3ccccc3cc12 in the molecule halo with a hydroxyl.,OP(Cl)c1cccc2cc3ccccc3cc12 +SubComponent,Please substitute a halo in the molecule ClP(Cl)c1cccc2cc3ccccc3cc12 with a hydroxyl.,OP(Cl)c1cccc2cc3ccccc3cc12 DelComponent,Remove a benzene ring from the molecule CC(OCCC#N)c1ccccc1.,CCOCCC#N LogP,Please modify the molecule N#Cc1cc2c(nc1C#N)nc(C(F)(F)F)n2O to increase its LogP value.,N#Cc1ccc2c(n1)nc(C(F)(F)F)n2O MR,Please optimize the molecule O=C([O-])C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)[O-] to have a higher MR value.,O=C([O-])C1CCCCC1(C(=O)O)C(=O)OCC(F)(F)S(=O)(=O)[O-] @@ -2128,7 +2128,7 @@ BondNum,"There is a molecule composed of 7 single bonds, 1 double bond, 3 rotata FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 ketone group.",CCCCC1CC(=O)c2c([O-])cc(Cc3ccccc3-c3ccccn3)cc2C1 AddComponent,Please add a hydroxyl to the molecule CCC([NH3+])Cc1cccc(Oc2cccc(C)c2C)c1.,Cc1cccc(Oc2cccc(CC([NH3+])CCO)c2)c1C SubComponent,Substitute a halo in the molecule CNc1cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc(Cl)n1 with a aldehyde.,CC(=O)c1cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc(NC)n1 -DelComponent,Modify the molecule benzene ring by removing a Cc1ccc(C[NH+]2CC3(C)CCC(C)(C)CC2C3)cc1.,CC[NH+]1CC2(C)CCC(C)(C)CC1C2 +DelComponent,Modify the molecule Cc1ccc(C[NH+]2CC3(C)CCC(C)(C)CC2C3)cc1 by removing a benzene ring.,CC[NH+]1CC2(C)CCC(C)(C)CC1C2 LogP,Modify the molecule CCOC1(C(O)Cc2cc(F)ccc2Br)CCCC(C)C1 to have a lower LogP value.,CCOC1(C(O)Cc2ccccc2Br)CCCC(C)C1 MR,Please optimize the molecule C=CCCCCCCC(NC(=O)COCCOC)C(N)=O to have a higher MR value.,C=CCCCCCCC(NC(=O)C(OCCOC)c1ccccc1)C(N)=O QED,Modify the molecule CCC[NH2+]C(c1ccc(C)cc1F)c1cc(C)ccc1F to have a lower QED value.,CCC(CC=O)[NH2+]C(c1ccc(C)cc1F)c1cc(C)ccc1F @@ -2137,7 +2137,7 @@ BondNum,"Please generate a molecule with 7 single bonds, 6 rotatable bonds, and FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 hydroxyl groups, and 1 halo group.",OCCn1cc(-c2ccc3[nH+]cc(Cc4ccc(O)cc4F)n3n2)cn1 AddComponent,Modify the molecule CCC1CC[NH+](Cc2ccno2)C1 by adding a benzene ring.,CCC1CC[NH+](C(c2ccccc2)c2ccno2)C1 SubComponent,Substitute a nitrile in the molecule N#Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)c1 with a carboxyl.,O=C([OH])c1cccc(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)c1 -DelComponent,Remove a O=C(NOCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)C(=O)NC2=O from the molecule halo.,O=C(NOCc1ccc(C(F)F)cc1)c1ccc2c(c1)C(=O)NC2=O +DelComponent,Remove a halo from the molecule O=C(NOCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)C(=O)NC2=O.,O=C(NOCc1ccc(C(F)F)cc1)c1ccc2c(c1)C(=O)NC2=O LogP,Modify the molecule CC(=O)c1c(-c2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)[nH][nH]c1=O to decrease its LogP value.,CC(=O)c1c(-c2nc3ccc(I)cc3c(=O)n2Cl)[nH][nH]c1=O MR,Modify the molecule O=C1C[NH+](CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)CCN1 to increase its MR value.,O=C1C[NH+](CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)C(c3ccccc3)C2)CCN1 QED,Modify the molecule CC(C)(CO)NS(=O)(=O)c1c(F)cc(N)cc1F to have a lower QED value.,CC(CO)(CO)NS(=O)(=O)c1c(F)cc(N)cc1F @@ -2145,7 +2145,7 @@ AtomNum,"There is a molecule composed of 14 carbon atoms, 2 oxygen atoms, and 1 BondNum,"The molecule consists of 23 single bonds, 4 double bonds, 6 rotatable bonds, and 11 aromatic bonds.",COC(=O)C1=C(C23CC(C(=O)N(C)OC)(C2)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Cl FunctionalGroup,"Please generate a molecule consisting 1 ester group, and 1 amide group.",CNC(=O)C1CCC[NH+](C(C)CC(=O)OC)C1 AddComponent,Add a hydroxyl to the molecule CCC(C)C(CC(=O)C([NH2+]CC(C(C)C)N(C)C)C(C)C)C(CC(O)[NH+]1CCCC(C(OC)C(C)C(O)[NH2+]C(CC2C=CC=CCC2)C(=O)NC(CCC(C)C(=O)[O-])C(=O)[O-])C1)OC.,CCC(C)C(CC(=O)C([NH2+]CC(C(C)C)N(C)C)C(C)C)C(CC(O)[NH+]1CCCC(C(OC)C(C)C(O)[NH2+]C(CC2C=CC=CCC2)C(=O)NC(C(=O)[O-])C(O)CC(C)C(=O)[O-])C1)OC -SubComponent,Please substitute a COc1ccc2c(c1)C=CC1C3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)C3C(C(C)=O)N21 in the molecule nitro with a thiol.,COc1ccc2c(c1)C=CC1C3C(=O)N(c4cc([SH]=O)ccc4OC)C(=O)C3C(C(C)=O)N21 +SubComponent,Please substitute a nitro in the molecule COc1ccc2c(c1)C=CC1C3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)C3C(C(C)=O)N21 with a thiol.,COc1ccc2c(c1)C=CC1C3C(=O)N(c4cc([SH]=O)ccc4OC)C(=O)C3C(C(C)=O)N21 DelComponent,Please remove a benzene ring from the molecule Cc1ccc(-c2ccc(C=NNC(N)=S)o2)cc1C.,CCc1ccc(C=NNC(N)=S)o1 LogP,Modify the molecule N#CC1(NC(=O)COC(=O)C=Cc2c(Cl)cccc2Cl)CCCC1 to have a higher LogP value.,N#CC1(OC(=O)C=Cc2c(Cl)cccc2Cl)CCCC1 MR,Please optimize the molecule N#Cc1cccc(NC(=O)c2ccnc(Nc3ccc(F)c(Cl)c3)c2)c1 to have a higher MR value.,N#Cc1cccc(NC(=O)c2ccnc(Nc3ccc(NO)c(Cl)c3)c2)c1 @@ -2154,7 +2154,7 @@ AtomNum,"There is a molecule consisting of 27 carbon atoms, 3 oxygen atoms, 5 ni BondNum,"Please generate a molecule composed of 13 single bonds, 1 double bond, 3 rotatable bonds, and 12 aromatic bonds.",O=C(NC1CCc2ccccc21)C1CNNC1c1ccccc1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 amide groups, and 1 halo group.",Cc1cc2c(cc1C)C(=CC(=O)N1CC[NH+](C)CC1)N(c1ccc(F)cc1)C2=O AddComponent,Add a benzene ring to the molecule C[NH2+]C1C(O)C(OC2C(NC(=O)C(O)CC[NH2+]NCN)CC([NH3+])C(OC3OC(C[NH3+])=CCC3[NH2+]CC(O)CC[NH3+])C2O)OCC1(C)O.,C[NH2+]C1C(O)C(OC2C(NC(=O)C(O)CC[NH2+]NCN)CC([NH3+])C(OC3OC(C[NH3+])=CCC3[NH2+]CC(O)CC[NH3+])(c3ccccc3)C2O)OCC1(C)O -SubComponent,Substitute a Nc1ccc(Cl)c(C(=O)NCC(O)C(F)(F)F)c1 in the molecule hydroxyl with a nitro.,Nc1ccc(Cl)c(C(=O)NCC(NO)C(F)(F)F)c1 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,Nc1ccc(Cl)c(C(=O)NCC(NO)C(F)(F)F)c1 DelComponent,Modify the molecule Brc1cccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c1 by removing a halo.,c1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 LogP,Please modify the molecule COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C=O)n2Cc1ccc(Cl)cc1 to decrease its LogP value.,COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C=O)CN)n2Cc1ccc(Cl)cc1 MR,Modify the molecule CCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC)C(C)CC)C(C)O to have a higher MR value.,CCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CNO)C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC)C(C)CC)C(C)O @@ -2163,7 +2163,7 @@ AtomNum,"There is a molecule with 13 carbon atoms, 2 nitrogen atoms, 1 sulfur at BondNum,"There is a molecule composed of 8 single bonds, 2 double bonds, 3 rotatable bonds, and 10 aromatic bonds.",O=C(CSC1=[NH+]CCN1)c1cc2ccccc2o1 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, and 1 amine group.",COc1cc(N)ccc1COc1ccc(C(C)(C)C)cc1 AddComponent,Please add a aldehyde to the molecule C=CC(=O)N(Br)c1ccccc1.,C=CC(=O)N(Br)c1ccc(CC=O)cc1 -SubComponent,Modify the molecule halo by substituting a CCCCOC(=O)c1ccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc1 with a aldehyde.,CC(=O)c1ccc(SC2=C(Nc3ccc(C(=O)OCCCC)cc3)C(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc1 +SubComponent,Modify the molecule CCCCOC(=O)c1ccc(NC2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(SC2=C(Nc3ccc(C(=O)OCCCC)cc3)C(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc1 DelComponent,Please remove a benzene ring from the molecule COc1cc2c(Nc3ccc4[nH]ccc4c3)ccnc2cc1OCc1ccccc1.,COc1cc2nccc(Nc3ccc4[nH]ccc4c3)c2cc1OC LogP,Please modify the molecule Nc1c(F)c(S(=O)(=O)Nc2ccnc(Cl)n2)cc(Cl)c1Br to decrease its LogP value.,Nc1cc(S(=O)(=O)Nc2ccnc(Cl)n2)cc(Cl)c1Br MR,Please modify the molecule O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)NC2CCCCC2)cc1 to decrease its MR value.,O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)C2CCCCC2)cc1 @@ -2181,8 +2181,8 @@ AtomNum,"The molecule consists of 12 carbon atoms, 3 oxygen atoms, and 1 nitroge BondNum,"Please generate a molecule consisting 16 single bonds, 2 double bonds, 6 rotatable bonds, and 5 aromatic bonds.",CCC[NH2+]Cc1cn[nH]c1S(=O)(=O)N1CC2CCC(C1)O2 FunctionalGroup,The molecule has and 1 amine group.,CCn1nc(NCc2ccnn2CC)cc1C AddComponent,Please add a thiol to the molecule CNC(=O)NCCCNc1nc(-c2ccc(Cl)cc2)nc2[nH]c(C)cc12.,CNC(=O)NCCCNc1nc(-c2ccc(Cl)cc2)nc2[nH]c(CS)cc12 -SubComponent,Substitute a Cn1nccc1C(O)Cc1cc(F)ccc1F in the molecule hydroxyl with a thiol.,Cn1nccc1C(S)Cc1cc(F)ccc1F -DelComponent,Modify the molecule hydroxyl by removing a CCCCCCCCCCCCCc1cc(Oc2ccccc2)cc(O)c1S(=O)(=O)[O-].,CCCCCCCCCCCCCc1cc(Oc2ccccc2)ccc1S(=O)(=O)[O-] +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,Cn1nccc1C(S)Cc1cc(F)ccc1F +DelComponent,Modify the molecule CCCCCCCCCCCCCc1cc(Oc2ccccc2)cc(O)c1S(=O)(=O)[O-] by removing a hydroxyl.,CCCCCCCCCCCCCc1cc(Oc2ccccc2)ccc1S(=O)(=O)[O-] LogP,Optimize the molecule C=CCCC[SiH]1CCC(c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)CC1 to have a lower LogP value.,C=CCCC[SiH]1CCC(OC(=O)c2ccc(Cl)cc2)CC1 MR,Modify the molecule CCCCCCCCCOc1ccc(C=Nn2c(C)nnc2SC)c(Cl)c1 to have a higher MR value.,CCCCCCCCCOc1ccc(C=Nn2c(C)nnc2SC)c(S)c1 QED,Optimize the molecule CC(=O)Nc1ccc2c(n1)-c1ccc(OCC(C)(CC(C)C)N(C(=O)[O-])C(C)(C)C)cc1OC2 to have a lower QED value.,CC(=O)Nc1ccc2c(n1)-c1c(O)cc(OCC(C)(CC(C)C)N(C(=O)[O-])C(C)(C)C)cc1OC2 @@ -2190,7 +2190,7 @@ AtomNum,"Please generate a molecule with 24 carbon atoms, 3 oxygen atoms, 3 nitr BondNum,"The molecule contains 10 single bonds, 2 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",CCC(NC)C(C)S(=O)(=O)c1cc(F)ccc1F FunctionalGroup,There is a molecule composed of and 5 halo groups.,Fc1cc(C(F)F)c(Cl)c(Cl)n1 AddComponent,Please add a hydroxyl to the molecule COc1ccc(S(=O)OCCOS(=O)(=O)[O-])cc1C.,Cc1cc(S(=O)OCCOS(=O)(=O)[O-])ccc1OCO -SubComponent,Modify the molecule hydroxyl by substituting a CCCNS(=O)(=O)c1ccc(NC(CC)CCO)cc1 with a nitrile.,CCCNS(=O)(=O)c1ccc(NC(CC)CCC#N)cc1 +SubComponent,Modify the molecule CCCNS(=O)(=O)c1ccc(NC(CC)CCO)cc1 by substituting a hydroxyl with a nitrile.,CCCNS(=O)(=O)c1ccc(NC(CC)CCC#N)cc1 DelComponent,Modify the molecule [NH3+]C1CN(c2nc(C3CC3)cs2)C1=O by removing a amide.,[NH3+]Cc1nc(C2CC2)cs1 LogP,Optimize the molecule COCCCC[NH2+]CCC(=O)NCCCC(C)=O to have a higher LogP value.,COCCCC[NH2+]CCCCC(C)=O MR,Modify the molecule CC=C(C)C(=O)c1ccccc1C#N to decrease its MR value.,CC=C(C)C(=O)c1ccccc1 @@ -2226,8 +2226,8 @@ AtomNum,"There is a molecule consisting of 32 carbon atoms, 5 oxygen atoms, and BondNum,"Please generate a molecule composed of 10 single bonds, 2 double bonds, 1 triple bond, 6 rotatable bonds, and 6 aromatic bonds.",N#CCCc1cccc(OC(F)F)c1C=CC(=O)[O-] FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 hydroxyl group, 1 ester group, 1 amide group, and 3 halo groups.",C=CCOC(=O)C(C)C(c1ccc(Cl)cc1)N1C(=O)c2cc(C(O)(CC)C3CCOCC3)cc(F)c2C1(OC)c1ccc(Cl)cc1 AddComponent,Add a thiol to the molecule CN1CC2=C(C1=O)c1ccccc1C[NH2+]2.,CN1CC2=C(C1=O)c1ccccc1C(S)[NH2+]2 -SubComponent,Substitute a CCOc1ccc(OCC)c(NC(=O)C[NH+](C)Cc2cccc(C#N)c2)c1 in the molecule nitrile with a nitro.,CCOc1ccc(OCC)c(NC(=O)C[NH+](C)Cc2cccc(NO)c2)c1 -DelComponent,Please remove a CC1CCCCC1(C[NH3+])Nc1nn(C)c(=O)n(C)c1=O from the molecule amine.,CC1CCCCC1(C[NH3+])c1nn(C)c(=O)n(C)c1=O +SubComponent,Substitute a nitrile in the molecule with a nitro.,CCOc1ccc(OCC)c(NC(=O)C[NH+](C)Cc2cccc(NO)c2)c1 +DelComponent,Please remove a amine from the molecule CC1CCCCC1(C[NH3+])Nc1nn(C)c(=O)n(C)c1=O.,CC1CCCCC1(C[NH3+])c1nn(C)c(=O)n(C)c1=O LogP,Please optimize the molecule CC(=O)N(CCNC(=O)Cc1cccc(F)c1)c1c(C)cc(C)cc1C to have a lower LogP value.,CC(=O)N(CCNC(=O)CF)c1c(C)cc(C)cc1C MR,Please modify the molecule CC1(CCNc2ncncc2Br)CC1 to decrease its MR value.,CC1(CCNc2ncncc2S)CC1 QED,Please optimize the molecule CC(CC(=O)N1CCC(c2ccccc2Cl)N1c1ccccc1Cl)C(=O)OC(C)(C)C to have a lower QED value.,CC(CC(=O)N1CCC(c2ccccc2NO)N1c1ccccc1Cl)C(=O)OC(C)(C)C @@ -2235,7 +2235,7 @@ AtomNum,"There is a molecule consisting of 15 carbon atoms, 3 oxygen atoms, and BondNum,"The molecule is composed of 14 single bonds, 2 double bonds, 3 rotatable bonds, and 10 aromatic bonds.",CNC(=O)C1CCCCN1C(=O)c1sc(-c2ccc(C)o2)nc1C FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 ketone group.",CC(C(=O)C1[NH2+]CC1Oc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1)[NH+](C)C AddComponent,Modify the molecule Cc1ncsc1CCNC(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C by adding a amine.,Cc1ncsc1C(N)CNC(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C -SubComponent,Modify the molecule hydroxyl by substituting a C[n+]1noc(O)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N with a aldehyde.,CC(=O)c1on[n+](C)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N +SubComponent,Modify the molecule C[n+]1noc(O)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N by substituting a hydroxyl with a aldehyde.,CC(=O)c1on[n+](C)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N DelComponent,Please remove a halo from the molecule O=C(NC(CO)CO)c1c(I)c(C(=O)NC(CO)CO)c(I)c(-n2c(=O)n(-c3c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)N(O)C(CO)CO)c3I)c(=O)n(-c3c(I)c(C(=O)N(O)C(CO)CO)c(I)c(C(=O)N(O)C(CO)CO)c3I)c2=O)c1I.,O=C(NC(CO)CO)c1cc(-n2c(=O)n(-c3c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c3I)c(=O)n(-c3c(I)c(C(=O)N(O)C(CO)CO)c(I)c(C(=O)N(O)C(CO)CO)c3I)c2=O)c(I)c(C(=O)N(O)C(CO)CO)c1I LogP,Modify the molecule Cc1ccoc1C(=O)N1Cc2ccnn2C(CNS(C)(=O)=O)C1 to increase its LogP value.,Cc1ccoc1C(=O)N1Cc2ccnn2C(CS(C)(=O)=O)C1 MR,Please optimize the molecule CC(C)[NH2+]CCN1CCN([N+]([O-])=NNc2ccnc(Cl)n2)CC1 to have a lower MR value.,CC(C)[NH2+]CCN1CCN([N+]([O-])=NNc2ccncn2)CC1 @@ -2245,7 +2245,7 @@ BondNum,"There is a molecule composed of 16 single bonds, 3 double bonds, 6 rota FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 amide groups, and 3 halo groups.",CCC(C)(C)CC1C(=O)N(CC(=O)N2CCC(CC(=O)[O-])CC2)CC(c2ccccc2OC)c2cc(C(F)(F)F)ccc21 AddComponent,Please add a benzene ring to the molecule CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)ccc2c1=O.,CCCC(Cn1c(=O)[nH]c2cc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)ccc2c1=O)c1ccccc1 SubComponent,Substitute a halo in the molecule BrCC(CBr)(Cc1ccccc1)CC1CCCC1 with a thiol.,SCC(CBr)(Cc1ccccc1)CC1CCCC1 -DelComponent,Remove a Cc1ccc(CCC(=O)NNC(=O)CSc2ccc(Cl)cc2)cc1 from the molecule halo.,Cc1ccc(CCC(=O)NNC(=O)CSc2ccccc2)cc1 +DelComponent,Remove a halo from the molecule Cc1ccc(CCC(=O)NNC(=O)CSc2ccc(Cl)cc2)cc1.,Cc1ccc(CCC(=O)NNC(=O)CSc2ccccc2)cc1 LogP,Modify the molecule CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)OC(C)(C)C)C(C([Se]c3ccccc3)[N+](=O)[O-])CN12 to have a higher LogP value.,CC(O[Si](C)(Cc1ccccc1)C(C)(C)C)C1C(=O)N2C(C(=O)OC(C)(C)C)C(C([Se]c3ccccc3)[N+](=O)[O-])CN12 MR,Modify the molecule CC(C)c1noc2ncc(C(=O)N3CCOCC34CCCC4)cc12 to have a higher MR value.,CC(CO)c1noc2ncc(C(=O)N3CCOCC34CCCC4)cc12 QED,Modify the molecule COCc1cccc(Oc2ncc(CBr)cn2)c1 to have a higher QED value.,COCc1cccc(Oc2ncc(C)cn2)c1 @@ -2253,7 +2253,7 @@ AtomNum,"The molecule contains 21 carbon atoms, 4 oxygen atoms, and 4 nitrogen a BondNum,"There is a molecule consisting of 15 single bonds, and 2 rotatable bonds.",CC(C1COCO1)C1([NH3+])CCCCC1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 amine groups, and 1 halo group.",Cc1ccc(Br)cc1C(C)(C)C[NH2+]CC(N)CN AddComponent,Please add a amine to the molecule CCC1CCCC(C(=O)Cc2c(F)cccc2Cl)C1.,CCC1CCCC(N)(C(=O)Cc2c(F)cccc2Cl)C1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(C(=O)CC#N)c(C)cc1Cl with a hydroxyl.,Cc1cc(C(=O)CC#N)c(C)cc1O +SubComponent,Modify the molecule Cc1cc(C(=O)CC#N)c(C)cc1Cl by substituting a halo with a hydroxyl.,Cc1cc(C(=O)CC#N)c(C)cc1O DelComponent,Please remove a halo from the molecule CCOC(=O)C1CCCN(C(=O)C2(c3cccc(Cl)c3)CCC2)C1.,CCOC(=O)C1CCCN(C(=O)C2(c3ccccc3)CCC2)C1 LogP,Please optimize the molecule CCNc1nc2sccn2c1S(=O)(=O)NCc1cscn1 to have a lower LogP value.,O=C(O)CCNc1nc2sccn2c1S(=O)(=O)NCc1cscn1 MR,Modify the molecule O=S(=O)(NCC1CCC[NH2+]C1)c1ccc(Cl)cc1 to have a lower MR value.,O=S(=O)(CC1CCC[NH2+]C1)c1ccc(Cl)cc1 @@ -2272,7 +2272,7 @@ BondNum,"The molecule has 21 single bonds, 2 double bonds, 4 rotatable bonds, an FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 halo group.",CCC(C)[NH2+]CCCOc1ccc(I)cc1 AddComponent,Modify the molecule CC(=O)c1ccc(N2CC[NH+](C(C(=O)[O-])c3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1 by adding a carboxyl.,CC(=O)c1ccc(N2CC[NH+](C(C(=O)[O-])c3c(-c4ccccc4)[nH]c4cc(C(=O)O)ccc34)CC2)cc1 SubComponent,Modify the molecule N#CC1=C([NH3+])Oc2cc3c(cc2C1c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1)OCO3 by substituting a halo with a carboxyl.,N#CC1=C([NH3+])Oc2cc3c(cc2C1c1cc(Cl)c(OCc2ccccc2C#N)c(C(=O)[OH])c1)OCO3 -DelComponent,Modify the molecule nitrile by removing a N#CCSCc1nc(C2CCCc3ccccc32)no1.,CSCc1nc(C2CCCc3ccccc32)no1 +DelComponent,Modify the molecule N#CCSCc1nc(C2CCCc3ccccc32)no1 by removing a nitrile.,CSCc1nc(C2CCCc3ccccc32)no1 LogP,Please optimize the molecule CCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc(CC)c1C to have a lower LogP value.,CCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)sc(CCC(=O)O)c1C MR,Optimize the molecule CC[NH+](CC)CCNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1 to have a higher MR value.,CC(=O)c1ccc(-c2nc(NCC[NH+](CC)CC)nc(C(Cl)(Cl)Cl)n2)cc1Cl QED,Please optimize the molecule N#Cc1ccc(C[NH2+]CCc2ccccn2)cc1 to have a lower QED value.,N#Cc1ccc(C[NH2+]CCc2ccccn2)c(-c2ccccc2)c1 @@ -2280,8 +2280,8 @@ AtomNum,"Please generate a molecule composed of 16 carbon atoms, 1 oxygen atom, BondNum,"Please generate a molecule consisting 8 single bonds, 3 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",NC(=O)C(NC(=O)c1ccc(I)cc1)C(N)=O FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 2 amide groups, and 2 halo groups.",O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(F)cc(F)c1 AddComponent,Add a carboxyl to the molecule O=C1C=NCc2cc(Br)cc(F)c21.,O=C1C=NCc2c1c(F)cc(Br)c2C(=O)O -SubComponent,Modify the molecule hydroxyl by substituting a CC(C)OCC(O)C[NH+]1CC(CO)OCC1C with a aldehyde.,CC(=O)C(COC(C)C)C[NH+]1CC(CO)OCC1C -DelComponent,Remove a CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1 from the molecule amide.,CCCC(C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1)C(C)(CC)NC(=O)OC(C)(C)C +SubComponent,Modify the molecule CC(C)OCC(O)C[NH+]1CC(CO)OCC1C by substituting a hydroxyl with a aldehyde.,CC(=O)C(COC(C)C)C[NH+]1CC(CO)OCC1C +DelComponent,Remove a amide from the molecule CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1.,CCCC(C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1)C(C)(CC)NC(=O)OC(C)(C)C LogP,Modify the molecule [NH3+]CC1CC(F)CN1Cc1csnn1 to have a higher LogP value.,[NH3+]CC1CCCN1Cc1csnn1 MR,Optimize the molecule COc1ccc(OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 to have a higher MR value.,COc1ccc(OCC(=O)NC(=O)c2ccc(OC(O)F)cc2)c([N+](=O)[O-])c1 QED,Please modify the molecule Cc1ccc(N2CCN(c3nc4c(c(N(C)C)n3)CN(C(=O)c3cccc(C)c3)CC4)CC2)cc1 to increase its QED value.,CC(=O)N1CCc2nc(N3CCN(c4ccc(C)cc4)CC3)nc(N(C)C)c2C1 @@ -2298,8 +2298,8 @@ AtomNum,"There is a molecule composed of 14 carbon atoms, 3 oxygen atoms, and 1 BondNum,"There is a molecule consisting of 7 single bonds, 5 rotatable bonds, and 11 aromatic bonds.",C[NH2+]CCCCc1ccc(Br)c2cccnc12 FunctionalGroup,Please generate a molecule composed of and 1 sulfide group.,c1ccc2c(c1)sc1c3c(c4c(c12)CCC4)CCC3 AddComponent,Add a hydroxyl to the molecule Cc1ccccc1S(=O)(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1.,Cc1ccccc1S(=O)(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1O -SubComponent,Substitute a CCC(C)(CC)OC(C)CC(=O)C(CC)(CC)OCCC(C)O in the molecule hydroxyl with a thiol.,CCC(C)(CC)OC(C)CC(=O)C(CC)(CC)OCCC(C)S -DelComponent,Modify the molecule halo by removing a CC([NH3+])CCc1nc2cccc(Cl)c2o1.,CC([NH3+])CCc1nc2ccccc2o1 +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,CCC(C)(CC)OC(C)CC(=O)C(CC)(CC)OCCC(C)S +DelComponent,Modify the molecule CC([NH3+])CCc1nc2cccc(Cl)c2o1 by removing a halo.,CC([NH3+])CCc1nc2ccccc2o1 LogP,Please modify the molecule CC(NC(=O)C(C)N(c1ccccc1F)S(C)(=O)=O)c1ccccc1 to decrease its LogP value.,CC(C(=O)NC(C)(CC=O)c1ccccc1)N(c1ccccc1F)S(C)(=O)=O MR,Modify the molecule O=C(COc1ccc(Oc2ccccc2)cc1)NNC(=O)Cc1c[nH]c2ccccc12 to increase its MR value.,O=C(COc1ccc(Oc2ccccc2)cc1O)NNC(=O)Cc1c[nH]c2ccccc12 QED,Modify the molecule CC(Cn1cnc(N)c2ncnc1-2)OC(F)P(=O)([O-])[O-] to have a lower QED value.,CC(Cn1cnc(N)c2ncnc1-2)OC(O)P(=O)([O-])[O-] @@ -2316,7 +2316,7 @@ AtomNum,"There is a molecule composed of 19 carbon atoms, 1 oxygen atom, 2 nitro BondNum,"Please generate a molecule consisting 16 single bonds, 2 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",C[NH+]=C(NCC(=O)Nc1cccc(F)c1)N(C)CC1CCOC1 FunctionalGroup,The molecule consists of and 1 ester group.,C=CCOC(=O)C(CCCC[NH3+])NC(=O)OCC1c2ccccc2-c2ccccc21 AddComponent,Add a amine to the molecule CC(C)N(CC(=O)[O-])C(=O)CSc1cccc(C(F)(F)F)c1.,CC(CN)N(CC(=O)[O-])C(=O)CSc1cccc(C(F)(F)F)c1 -SubComponent,Modify the molecule halo by substituting a COc1cccc(C(=O)NC2CCC([NH+](C)C)CC2)c1CC(=O)Nc1ccc(Cl)cn1 with a hydroxyl.,COc1cccc(C(=O)NC2CCC([NH+](C)C)CC2)c1CC(=O)Nc1ccc(O)cn1 +SubComponent,Modify the molecule COc1cccc(C(=O)NC2CCC([NH+](C)C)CC2)c1CC(=O)Nc1ccc(Cl)cn1 by substituting a halo with a hydroxyl.,COc1cccc(C(=O)NC2CCC([NH+](C)C)CC2)c1CC(=O)Nc1ccc(O)cn1 DelComponent,Modify the molecule O=S1(=O)NC2C[NH+](Cc3cccs3)CC2Oc2ncccc21 by removing a amine.,O=S1(=O)c2cccnc2OC2C[NH+](Cc3cccs3)CC21 LogP,Modify the molecule Cc1cc(C)c(C)c(CC[NH2+]C2CCCC2)c1C to decrease its LogP value.,CCCC(C)C[NH2+]C1CCCC1 MR,Modify the molecule CCC(CCCc1ccc(Cl)cc1F)[NH2+]C to increase its MR value.,CCC(CCCc1cc(O)c(Cl)cc1F)[NH2+]C @@ -2326,7 +2326,7 @@ BondNum,"Please generate a molecule with 18 single bonds, 2 double bonds, 4 rota FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, 1 sulfide group, and 1 sulfone group.",CCOc1ccc(-c2nc(C(=O)NCCS(C)(=O)=O)cs2)cc1 AddComponent,Modify the molecule CCOc1cccc(C=NNc2ncccc2[N+](=O)[O-])c1O by adding a hydroxyl.,CCOc1cccc(C=NNc2ncc(O)cc2[N+](=O)[O-])c1O SubComponent,Modify the molecule Cc1nc2cc(Cl)ccn2c1C(=O)NCc1ccco1 by substituting a halo with a nitro.,Cc1nc2cc(NO)ccn2c1C(=O)NCc1ccco1 -DelComponent,Modify the molecule halo by removing a O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CC[NH+](Cc2ccc(Cl)s2)CC1.,O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CC[NH+](Cc2cccs2)CC1 +DelComponent,Modify the molecule O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CC[NH+](Cc2ccc(Cl)s2)CC1 by removing a halo.,O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CC[NH+](Cc2cccs2)CC1 LogP,Please modify the molecule CCn1c2c(c(=O)n(CC)c1=O)C(c1ccccc1)NC(=O)N2 to decrease its LogP value.,CCn1c2c(c(=O)n(CC)c1=O)CNC(=O)N2 MR,Modify the molecule Cc1ccc(-n2c([O-])c(C3OC(=O)c4ccccc43)c(=O)[nH]c2=O)cc1 to increase its MR value.,Cc1ccc(-n2c([O-])c(C3OC(=O)c4ccccc43)c(=O)[nH]c2=O)cc1S QED,Modify the molecule CCCC1CCCN(c2cncc(C[NH3+])n2)CC1 to increase its QED value.,[NH3+]Cc1cncc(N2CCCC(CCCc3ccccc3)CC2)n1 @@ -2335,7 +2335,7 @@ BondNum,"There is a molecule with 7 single bonds, 3 rotatable bonds, and 12 arom FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 2 amide groups, and 7 halo groups.",CCc1nc(NC(=O)C(F)(F)F)nc(NC(=O)C(F)(F)F)c1-c1ccc(Cl)cc1 AddComponent,Please add a hydroxyl to the molecule CC(C)(C)CCNc1ncc(Cl)cn1.,CC(C)(C)C(O)CNc1ncc(Cl)cn1 SubComponent,Substitute a hydroxyl in the molecule Cc1cnc(NC(=O)c2ccc(O)cc2)s1 with a halo.,Cc1cnc(NC(=O)c2ccc(I)cc2)s1 -DelComponent,Please remove a O=C(C=C1CCCC1)N(CCO)CCO from the molecule amide.,OCCC1(CCO)CCCC1 +DelComponent,Please remove a amide from the molecule O=C(C=C1CCCC1)N(CCO)CCO.,OCCC1(CCO)CCCC1 LogP,Optimize the molecule Cc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)C[NH+]1CCOCC1 to have a lower LogP value.,Cc1cc(NC(=O)c2ccccc2C(=O)[OH])ccc1NC(=O)C[NH+]1CCOCC1 MR,Optimize the molecule CC1C([Si](C)(C)F)C(CC(=O)N(CCO)Cc2ccccc2)OC12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)C3CCC[NH2+]3)cc12 to have a lower MR value.,CC1C([Si](C)C)C(CC(=O)N(CCO)Cc2ccccc2)OC12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)C3CCC[NH2+]3)cc12 QED,Optimize the molecule Cc1c(C(=O)N2CCCc3ccccc32)oc2c1C(=NNC(=O)COc1ccc(Cl)cc1Cl)CCC2 to have a lower QED value.,O=C(COc1ccc(Cl)cc1Cl)NN=C1CCCc2oc(C(=O)N3CCCc4ccccc43)c(Cc3ccccc3)c21 @@ -2361,8 +2361,8 @@ AtomNum,"The molecule contains 10 carbon atoms, 3 oxygen atoms, 2 nitrogen atoms BondNum,"Please generate a molecule with 14 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",CCC(CC)C1C[NH+]=C(NCc2cc(F)ccc2F)S1 FunctionalGroup,"The molecule has 3 benzene ring groups, and 2 amide groups.",COCC(=O)Nc1cccc(CNC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)c1 AddComponent,Please add a carboxyl to the molecule CCOCC[NH+](CC(=O)[O-])CP(=O)([O-])[O-].,CCOCC[NH+](CP(=O)([O-])[O-])C(C(=O)[O-])C(=O)O -SubComponent,Substitute a Cc1ccc(C(=O)Nc2ccccc2F)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1 in the molecule halo with a nitrile.,Cc1ccc(C(=O)Nc2ccccc2C#N)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1 -DelComponent,Modify the molecule hydroxyl by removing a Cc1ccccc1NC(=O)C(C)S(=O)CC(O)CO.,Cc1ccccc1NC(=O)C(C)S(=O)CC(C)O +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1ccc(C(=O)Nc2ccccc2C#N)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1 +DelComponent,Modify the molecule Cc1ccccc1NC(=O)C(C)S(=O)CC(O)CO by removing a hydroxyl.,Cc1ccccc1NC(=O)C(C)S(=O)CC(C)O LogP,Modify the molecule C=CC(=O)Oc1c(F)cccc1F to have a lower LogP value.,O=C(O)C=CC(=O)Oc1c(F)cccc1F MR,Optimize the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)Nc3cccc(C(=O)NCC(C)C)c3)CC2)cccc1C(=O)Nc1ccccc1F to have a higher MR value.,Cc1c(NC(=O)C[NH+]2CCC(C(=O)Nc3cccc(C(=O)NCC(C)C)c3)CC2)cccc1C(=O)Nc1ccccc1 QED,Modify the molecule COc1cc(-c2nc3ccccc3c(=O)n2NCc2ccc(Cl)cc2)ccc1Cl to increase its QED value.,COc1cc(-c2nc3ccccc3c(=O)n2NCCl)ccc1Cl @@ -2370,7 +2370,7 @@ AtomNum,"The molecule is composed of 18 carbon atoms, 3 oxygen atoms, and 2 nitr BondNum,"Please generate a molecule with 9 single bonds, 3 double bonds, 6 rotatable bonds, and 23 aromatic bonds.",Cc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)[O-])c4ccccc34)cc2)cc1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 ketone group, and 1 nitro group.",[N-]=[N+]=NCCC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 AddComponent,Modify the molecule NC(=O)C([NH2+]C1CCCCC1)c1cccc(F)c1 by adding a benzene ring.,NC(=O)C([NH2+]C1CCCCC1)c1ccc(-c2ccccc2)c(F)c1 -SubComponent,Please substitute a CCNC(=[NH+]CC(CCO)CC(C)C)N1CC[NH+](CC(=O)N2CCCC2)CC1 in the molecule hydroxyl with a halo.,CCNC(=[NH+]CC(CCBr)CC(C)C)N1CC[NH+](CC(=O)N2CCCC2)CC1 +SubComponent,Please substitute a hydroxyl in the molecule CCNC(=[NH+]CC(CCO)CC(C)C)N1CC[NH+](CC(=O)N2CCCC2)CC1 with a halo.,CCNC(=[NH+]CC(CCBr)CC(C)C)N1CC[NH+](CC(=O)N2CCCC2)CC1 DelComponent,Remove a benzene ring from the molecule COC(=O)C1(C)CC(C(=O)c2ccc(C)cc2)C(c2cccc(OC)c2)[NH2+]1.,COC(=O)C1(C)CC(C(=O)c2ccc(C)cc2)C(OC)[NH2+]1 LogP,Please modify the molecule CCOc1cc(C=C2SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OC(C)C to decrease its LogP value.,COc1ccccc1NC(=O)CN1C(=O)SC(=Cc2ccc(OC(C)C)c(OCCO)c2)C1=O MR,Please modify the molecule CCN(C)C(=O)CNc1nc(Br)cs1 to decrease its MR value.,CCN(C)C(=O)Cc1nc(Br)cs1 @@ -2380,7 +2380,7 @@ BondNum,"The molecule has 24 single bonds, 4 double bonds, 9 rotatable bonds, an FunctionalGroup,"There is a molecule with 2 benzene ring groups, and 1 amide group.",Cc1ccccc1C(=O)NCC1OCCc2cn(Cc3ccccc3)nc21 AddComponent,Please add a hydroxyl to the molecule CC(C1C=CC=C1P(c1ccc2ccccc2c1)c1ccc2ccccc2c1)P(C1CCCCC1)C(C)C1C=CC=C1P(c1ccc2ccccc2c1)c1ccc2ccccc2c1.,CC(C1C=CC=C1P(c1ccc2ccccc2c1)c1ccc2ccccc2c1)P(C1CCCC(O)C1)C(C)C1C=CC=C1P(c1ccc2ccccc2c1)c1ccc2ccccc2c1 SubComponent,Substitute a halo in the molecule C=NC(Nc1ccc(N2CCC([NH+]3CCN(C)CC3)CC2)cc1OC)=[NH+]C(Nc1cccc(C)c1P(C)(C)=O)=C(C)Cl with a thiol.,C=NC(Nc1ccc(N2CCC([NH+]3CCN(C)CC3)CC2)cc1OC)=[NH+]C(Nc1cccc(C)c1P(C)(C)=O)=C(C)S -DelComponent,Please remove a CCC1CCCN1S(=O)(=O)c1ccc(CO)cc1Br from the molecule benzene ring.,CCC1CCCN1S(=O)(=O)C(O)Br +DelComponent,Please remove a benzene ring from the molecule CCC1CCCN1S(=O)(=O)c1ccc(CO)cc1Br.,CCC1CCCN1S(=O)(=O)C(O)Br LogP,Please optimize the molecule CN(C(N)=O)c1cccc(C(O)CC[NH3+])c1 to have a lower LogP value.,CN(C(N)=O)C(O)CC[NH3+] MR,Modify the molecule Cc1cc(CC(=O)[O-])cc2c(CBr)csc12 to decrease its MR value.,Cc1csc2c(C)cc(CC(=O)[O-])cc12 QED,Please optimize the molecule NC(Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CC[NH+]2CC1CC1)C3O5)=[NH+]CCCNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)NC1CC2Oc3c(O)ccc4c3C23CC[NH+](CC2CC2)C(C4)C3(O)C1 to have a lower QED value.,NC(Nc1ccc2[nH]c3c(c2c1)CC1(C(=O)[OH])C2Cc4ccc(O)c5c4C1(CC[NH+]2CC1CC1)C3O5)=[NH+]CCCNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)NC1CC2Oc3c(O)ccc4c3C23CC[NH+](CC2CC2)C(C4)C3(O)C1 @@ -2388,7 +2388,7 @@ AtomNum,"There is a molecule consisting of 19 carbon atoms, 5 oxygen atoms, 3 ni BondNum,"The molecule is composed of 10 single bonds, 2 double bonds, 6 rotatable bonds, and 18 aromatic bonds.",Cc1cccc(C)c1NC(=O)c1cncc(C(=O)NCCc2ccccc2)c1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amide group, 2 amine groups, and 1 halo group.",CCN(CC)C(=O)CCNc1ccc(F)cc1C(N)=S AddComponent,Add a benzene ring to the molecule O=C(NCCCn1ccnc1-c1ccccc1)c1cc(Cl)cc(Cl)c1.,O=C(NC(CCn1ccnc1-c1ccccc1)c1ccccc1)c1cc(Cl)cc(Cl)c1 -SubComponent,Modify the molecule halo by substituting a Cc1nc2c(N)nc(Cl)nc2n1C1OC(C)C(=O)C1O[Si](C(C)C)(C(C)C)C(C)C with a hydroxyl.,Cc1nc2c(N)nc(O)nc2n1C1OC(C)C(=O)C1O[Si](C(C)C)(C(C)C)C(C)C +SubComponent,Modify the molecule Cc1nc2c(N)nc(Cl)nc2n1C1OC(C)C(=O)C1O[Si](C(C)C)(C(C)C)C(C)C by substituting a halo with a hydroxyl.,Cc1nc2c(N)nc(O)nc2n1C1OC(C)C(=O)C1O[Si](C(C)C)(C(C)C)C(C)C DelComponent,Please remove a benzene ring from the molecule CC1CP(=O)(c2ccccc2)CC(C)[NH+]1CCCCCCO.,CC1C[PH](=O)CC(C)[NH+]1CCCCCCO LogP,Optimize the molecule C=C(CC)CNc1ncncc1Cl to have a lower LogP value.,C=C(CNc1ncncc1Cl)C(C)O MR,Modify the molecule CCn1c(CO)nnc1C1CC(NC(=O)Cn2nc3ccccc3n2)C1 to decrease its MR value.,CCn1c(C)nnc1C1CC(NC(=O)Cn2nc3ccccc3n2)C1 @@ -2397,8 +2397,8 @@ AtomNum,"Please generate a molecule composed of 34 carbon atoms, 1 sulfur atom, BondNum,"The molecule is composed of 11 single bonds, 1 double bond, 8 rotatable bonds, and 18 aromatic bonds.",Cc1ccnc(Nc2cccc(-c3ccnc(NCCCNC(=O)[O-])c3)n2)c1 FunctionalGroup,The molecule consists of and 1 halo group.,CC1CC([NH3+])CC[NH+]1C1CCc2cc(Br)ccc21 AddComponent,Please add a amine to the molecule Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)Nc3c(F)cccc3F)cc2C)CC1.,Cc1cc(C(=O)N2CCC(C)C(N)C2)ccc1NC(=O)CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)Nc3c(F)cccc3F)cc2C)CC1 -SubComponent,Modify the molecule halo by substituting a CC(CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N)S(C)=O with a nitro.,CC(CNC(=O)c1cc(NO)cc([N+](=O)[O-])c1N)S(C)=O -DelComponent,Modify the molecule benzene ring by removing a N#Cc1ccc(C2C=CNC(=S)C2C#N)cc1.,N#CC1C=CNC(=S)C1C#N +SubComponent,Modify the molecule CC(CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N)S(C)=O by substituting a halo with a nitro.,CC(CNC(=O)c1cc(NO)cc([N+](=O)[O-])c1N)S(C)=O +DelComponent,Modify the molecule N#Cc1ccc(C2C=CNC(=S)C2C#N)cc1 by removing a benzene ring.,N#CC1C=CNC(=S)C1C#N LogP,Please optimize the molecule Cc1cc2ccccc2nc1NCCOC1CC[NH2+]CC1 to have a higher LogP value.,Cc1cc2ccccc2nc1CCOC1CC[NH2+]CC1 MR,Please modify the molecule COc1ccc(C[NH2+]C(C)C2CCOC2)cc1C#N to increase its MR value.,COc1ccc(C[NH2+]C(C)C2CCOC2)cc1S QED,Modify the molecule CC(C)CC(=O)N1CCC(CS(C)(=O)=O)CC1 to decrease its QED value.,CC1(C)CCC(CS(C)(=O)=O)CC1 @@ -2415,8 +2415,8 @@ AtomNum,"The molecule contains 22 carbon atoms, 2 oxygen atoms, 3 nitrogen atoms BondNum,"Please generate a molecule consisting 19 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CC(C)C(NC(=O)c1ccccn1)C(=O)N1CC2CCC[NH+]2CC1C FunctionalGroup,"Please generate a molecule with 1 amide group, and 1 nitrile group.",CN(CCC#N)C(=O)C[NH2+]CC1C[NH+](C)CCO1 AddComponent,Please add a benzene ring to the molecule CCC[NH2+]C(C)(CC(C)n1nc(CC)nc1CC)C(=O)[O-].,CCc1nc(CC)n(C(C)CC(C)([NH2+]C(CC)c2ccccc2)C(=O)[O-])n1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(NC(=O)c2ccc(F)cc2F)ncc1Br with a hydroxyl.,Cc1cc(NC(=O)c2ccc(O)cc2F)ncc1Br -DelComponent,Remove a [C-]#[N+]c1ccc([N+](=O)[O-])cc1SCc1ccccc1 from the molecule benzene ring.,[C-]#[N+][SH](Cc1ccccc1)[N+](=O)[O-] +SubComponent,Modify the molecule Cc1cc(NC(=O)c2ccc(F)cc2F)ncc1Br by substituting a halo with a hydroxyl.,Cc1cc(NC(=O)c2ccc(O)cc2F)ncc1Br +DelComponent,Remove a benzene ring from the molecule [C-]#[N+]c1ccc([N+](=O)[O-])cc1SCc1ccccc1.,[C-]#[N+][SH](Cc1ccccc1)[N+](=O)[O-] LogP,Please modify the molecule CNc1nc(-c2cc(F)cc(F)c2)nc2ccccc12 to decrease its LogP value.,CNc1nc(-c2cc(F)cc(F)c2)nc2cc(N)ccc12 MR,Please optimize the molecule COCCOc1cc2ncnc(Nc3ccc(OCc4cccc(OC)c4)c(C4=CC(=O)C=CC4=O)c3)c2cc1OC to have a lower MR value.,COCCOc1cc2ncnc(-c3ccc(OCc4cccc(OC)c4)c(C4=CC(=O)C=CC4=O)c3)c2cc1OC QED,Modify the molecule Cn1cc(S(=O)(=O)NCC(O)(c2ccoc2)c2cccs2)cn1 to have a lower QED value.,Cn1cc(S(=O)(=O)NCC(O)(c2ccoc2)c2sccc2-c2ccccc2)cn1 @@ -2424,8 +2424,8 @@ AtomNum,"Please generate a molecule consisting 22 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 4 rotatable bonds, and 12 aromatic bonds.",CC(O)(CC(=O)NC1CCOc2ccccc21)c1ccccc1 FunctionalGroup,"Please generate a molecule consisting 4 benzene ring groups, 1 hydroxyl group, 3 amine groups, 3 halo groups, and 1 sulfone group.",CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)N(Cc2cccc(C(F)(F)F)c2)Nc2cccc(C(N)=[NH+]O)c2)cc1 AddComponent,Modify the molecule O=C(OCCCCCCCCCCOC(=O)c1ccccc1)c1ccccc1 by adding a benzene ring.,O=C(OCCCCCCCCCCOC(=O)c1ccccc1-c1ccccc1)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a C[NH2+]CC1CCc2cccc(Br)c2C1 with a nitrile.,C[NH2+]CC1CCc2cccc(C#N)c2C1 -DelComponent,Modify the molecule benzene ring by removing a CC(C1=C(N)C([NH3+])=C1N(c1ccccc1)c1cccc2ccccc12)C(C)N(c1ccccc1)c1cccc2ccccc12.,CC(Nc1cccc2ccccc12)C(C)C1=C(N)C([NH3+])=C1N(c1ccccc1)c1cccc2ccccc12 +SubComponent,Modify the molecule C[NH2+]CC1CCc2cccc(Br)c2C1 by substituting a halo with a nitrile.,C[NH2+]CC1CCc2cccc(C#N)c2C1 +DelComponent,Modify the molecule CC(C1=C(N)C([NH3+])=C1N(c1ccccc1)c1cccc2ccccc12)C(C)N(c1ccccc1)c1cccc2ccccc12 by removing a benzene ring.,CC(Nc1cccc2ccccc12)C(C)C1=C(N)C([NH3+])=C1N(c1ccccc1)c1cccc2ccccc12 LogP,Modify the molecule CCc1sc(C(=O)OCC(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1C to have a higher LogP value.,CCc1sc(C(=O)OC(C(=O)NCc2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1C MR,Please modify the molecule C#CCNC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)C[NH+]3CCC(C)CC3)c2)C(=O)N1CC to decrease its MR value.,C#CCNC(=O)C(C#N)CC1SC(CCNNC(=O)C[NH+]2CCC(C)CC2)C(=O)N1CC QED,Please modify the molecule CC(O)CC1CCC[NH+]1Cc1ccccc1Cl to decrease its QED value.,CC(O)CC1CCC[NH+]1Cc1ccccc1 @@ -2433,7 +2433,7 @@ AtomNum,"Please generate a molecule consisting 10 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule with 18 single bonds, 3 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",O=C1CCc2cc(N3CCC(O)(C(=O)NCCc4ccccc4F)C3=O)ccc2N1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 amine group.",CC(NC(=O)Cc1ccc(N)cc1)C1CCCC1 AddComponent,Modify the molecule CC(Oc1ccc(-c2nc(-c3cc(Cl)cnc3N)no2)cc1C(F)(F)F)C(F)(F)F by adding a benzene ring.,CC(Oc1ccc(-c2nc(-c3cc(Cl)c(-c4ccccc4)nc3N)no2)cc1C(F)(F)F)C(F)(F)F -SubComponent,Please substitute a CCN(CC)C(=O)c1cccc(NC(=O)C(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3Cl)CC2)C(C)C)c1 in the molecule halo with a aldehyde.,CC(=O)c1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C(=O)Nc2cccc(C(=O)N(CC)CC)c2)C(C)C)CC1 +SubComponent,Please substitute a halo in the molecule CCN(CC)C(=O)c1cccc(NC(=O)C(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3Cl)CC2)C(C)C)c1 with a aldehyde.,CC(=O)c1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C(=O)Nc2cccc(C(=O)N(CC)CC)c2)C(C)C)CC1 DelComponent,Please remove a amine from the molecule Cc1ccc(NC(=O)C(C)N2C(=O)C(C)(C)Oc3ccc(N)nc32)cc1.,Cc1ccc(NC(=O)C(C)N2C(=O)C(C)(C)Oc3cccnc32)cc1 LogP,Modify the molecule CCOC(=O)CCCCCOc1ccc(Cl)cc1N to decrease its LogP value.,CCOC(=O)CCCCCONCl MR,Modify the molecule CC(C(=O)[O-])(C(=O)c1ccc(OCC2COc3ccccc3O2)cc1)c1cccc2[nH]ccc12 to decrease its MR value.,CC(C(=O)[O-])(C(=O)OCC1COc2ccccc2O1)c1cccc2[nH]ccc12 @@ -2442,7 +2442,7 @@ AtomNum,"Please generate a molecule with 32 carbon atoms, 5 oxygen atoms, and 1 BondNum,"The molecule consists of 25 single bonds, 5 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",Cc1ccc(S(=O)(=O)NN=C2C=CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)cc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 halo group.",COc1ccc(C)cc1C(CC(=O)[O-])c1[nH]c(Br)c[nH+]1 AddComponent,Please add a amine to the molecule CC(C)(C)c1ccc2c(c1)C([NH3+])CC21CC1.,CC(C)(C)c1ccc2c(c1)C([NH3+])C(N)C21CC1 -SubComponent,Substitute a CCN(CCO)C(=O)Cc1nc(CCl)cs1 in the molecule hydroxyl with a nitro.,CCN(CCNO)C(=O)Cc1nc(CCl)cs1 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,CCN(CCNO)C(=O)Cc1nc(CCl)cs1 DelComponent,Remove a amine from the molecule C=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)C(=O)OCCS(=O)(=O)ON.,C=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)C(=O)OCCS(=O)(=O)O LogP,Please optimize the molecule CC1C[NH+](Cc2oc3ccccc3c2C[NH3+])CCO1 to have a higher LogP value.,CC1C[NH+](Cc2oc3cc(-c4ccccc4)ccc3c2C[NH3+])CCO1 MR,Modify the molecule CNc1cnc(C[NH+]2CCN(C)C(C)C2)cn1 to decrease its MR value.,Cc1cnc(C[NH+]2CCN(C)C(C)C2)cn1 @@ -2461,7 +2461,7 @@ BondNum,"There is a molecule composed of 14 single bonds, 3 double bonds, 6 rota FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 ester group, and 2 amine groups.",Nc1cccc(C2OC(=O)c3ccccc32)c1N AddComponent,Modify the molecule C=C([NH2+]C)OC1(C)C(=O)N(C2CC[NH+](C3Cc4cccc5cccc3c45)CC2)c2ccccc21 by adding a benzene ring.,C=C([NH2+]C)OC1(C)C(=O)N(C2CC[NH+](C3Cc4cc(-c5ccccc5)cc5cccc3c45)CC2)c2ccccc21 SubComponent,Substitute a halo in the molecule CC(C)(C)OC(=O)NC1(CNc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC1 with a thiol.,CC(C)(C)OC(=O)NC1(CNc2nonc2-c2noc(=O)n2-c2ccc(S)c(Br)c2)CC1 -DelComponent,Modify the molecule benzene ring by removing a CCOC(=O)CC(C)c1ccc(OCOCC[Si](C)(C)C)cc1Cl.,CCOC(=O)CC(C)(Cl)OCOCC[Si](C)(C)C +DelComponent,Modify the molecule CCOC(=O)CC(C)c1ccc(OCOCC[Si](C)(C)C)cc1Cl by removing a benzene ring.,CCOC(=O)CC(C)(Cl)OCOCC[Si](C)(C)C LogP,Please modify the molecule Nc1cc(I)c(F)cc1Nc1cc(F)cc(F)c1 to decrease its LogP value.,N#Cc1cc(N)c(Nc2cc(F)cc(F)c2)cc1F MR,Please optimize the molecule COc1ccc(OC)c(S(=O)(=O)N2CCOC(C[NH3+])C2)c1 to have a higher MR value.,COc1ccc(OC)c(S(=O)(=O)N2CC(C[NH3+])OCC2c2ccccc2)c1 QED,Modify the molecule COc1ccc(-c2cc(CCl)c(C(F)(F)F)o2)cc1F to have a higher QED value.,COc1ccc(-c2cc(CNO)c(C(F)(F)F)o2)cc1F @@ -2469,8 +2469,8 @@ AtomNum,"There is a molecule composed of 18 carbon atoms, 1 oxygen atom, 2 nitro BondNum,"Please generate a molecule composed of 12 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",CN(C)c1cccc(C(=O)NCC2CC([NH3+])C2)c1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 nitrile group.",COc1cc(C[NH2+]CC2CCOCC2)ccc1C#N AddComponent,Modify the molecule Cc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)Nc1cc(C(C)(C)C)no1 by adding a benzene ring.,Cc1cc(-c2ccccc2)cc(C)c1NC(=O)C[NH+](C)CC(=O)Nc1cc(C(C)(C)C)no1 -SubComponent,Please substitute a CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br in the molecule halo with a nitro.,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)NO)cc(-c3cccs3)nc2c1Br -DelComponent,Modify the molecule benzene ring by removing a CCN(CC)c1cccc(C(CC(=O)[O-])C2CC2)c1.,CCN(CC)C(CC(=O)[O-])C1CC1 +SubComponent,Please substitute a halo in the molecule CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br with a nitro.,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)NO)cc(-c3cccs3)nc2c1Br +DelComponent,Modify the molecule CCN(CC)c1cccc(C(CC(=O)[O-])C2CC2)c1 by removing a benzene ring.,CCN(CC)C(CC(=O)[O-])C1CC1 LogP,Modify the molecule O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 to have a lower LogP value.,O=C(COc1ccc(O)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 MR,Modify the molecule COCc1nc(Cl)cc(Oc2cc(F)ccc2Br)n1 to decrease its MR value.,COCc1nc(O)cc(Oc2cc(F)ccc2Br)n1 QED,Please optimize the molecule CCOC(=O)CCC(=O)N1CC(=O)NC(=O)C1CC to have a higher QED value.,CCOC(=O)CC(C(=O)N1CC(=O)NC(=O)C1CC)c1ccccc1 @@ -2488,7 +2488,7 @@ BondNum,"Please generate a molecule with 16 single bonds, 1 double bond, 1 tripl FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 hydroxyl group, and 1 halo group.",Cc1ccc(Cl)c(C([NH3+])C(=O)[O-])c1O AddComponent,Please add a carboxyl to the molecule CC1(C)COP(=O)(OCC(CCl)(CCl)COP2(=O)OCC(C)(C)CO2)OC1.,CC1(C)COP(=O)(OCC(CCl)(CCl)COP2(=O)OCC(C)(CC(=O)O)CO2)OC1 SubComponent,Substitute a hydroxyl in the molecule CC(C)(C)OCC[NH+]1CC(CO)C1 with a carboxyl.,CC(C)(C)OCC[NH+]1CC(CC(=O)[OH])C1 -DelComponent,Please remove a CCOC(=O)c1c(NC(=O)Cc2ccc(C)c(C)c2)sc(C)c1C from the molecule benzene ring.,CCOC(=O)c1c(NC(=O)C(C)C)sc(C)c1C +DelComponent,Please remove a benzene ring from the molecule CCOC(=O)c1c(NC(=O)Cc2ccc(C)c(C)c2)sc(C)c1C.,CCOC(=O)c1c(NC(=O)C(C)C)sc(C)c1C LogP,Please modify the molecule O=C1CNc2nnc3c4c(C(F)(F)F)cccc4nc-3n21 to decrease its LogP value.,O=C1CNc2nnc3c4c(C(F)(F)S)cccc4nc-3n21 MR,Please modify the molecule Cc1nn(C)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 to decrease its MR value.,Cc1nn(C)c(C)c1OC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 QED,Optimize the molecule CC[NH+](C)CCOc1ccc(-n2ccc(OCc3ccc(Cl)cn3)cc2=O)cc1 to have a higher QED value.,CC[NH+](C)CCOc1ccc(-n2ccc(OCc3ccc(C#N)cn3)cc2=O)cc1 @@ -2497,7 +2497,7 @@ BondNum,"Please generate a molecule consisting 5 single bonds, 1 double bond, 3 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 sulfide group.",Cc1cc2nc3sc(=Cc4ccc(OCc5cccc6ccccc56)cc4)c(=O)n3c2cc1C AddComponent,Add a hydroxyl to the molecule F[B-](F)(F)C(c1ccccc1)C(F)(F)F.,Oc1ccccc1C([B-](F)(F)F)C(F)(F)F SubComponent,Substitute a hydroxyl in the molecule CCCCCC(O)C(=CC1C=CC(=O)C1CCCCCCC(=O)[O-])c1ccccc1 with a halo.,CCCCCC(Br)C(=CC1C=CC(=O)C1CCCCCCC(=O)[O-])c1ccccc1 -DelComponent,Remove a FC(F)(F)c1cccc(-n2cncn2)c1 from the molecule halo.,FC(F)c1cccc(-n2cncn2)c1 +DelComponent,Remove a halo from the molecule FC(F)(F)c1cccc(-n2cncn2)c1.,FC(F)c1cccc(-n2cncn2)c1 LogP,Please modify the molecule CCCc1nc(Br)cc(N2CCC(C)(O)CC2)n1 to increase its LogP value.,CC1(O)CCN(c2cc(Br)nc(CCCc3ccccc3)n2)CC1 MR,Optimize the molecule COc1ccc(C2=CC(=O)C(Br)Oc3c2cc(OC)c(OC)c3OC)cc1OSC to have a lower MR value.,COc1ccc(C2=CC(=O)COc3c2cc(OC)c(OC)c3OC)cc1OSC QED,Please modify the molecule CC1=C(C(O)CCC(=Cc2cc(Br)ccc2O)c2ccccc2)C(CO)C2C(=O)N(C3CCCCC3)C(=O)C2C1 to decrease its QED value.,CC1=C(C(CCC(=Cc2cc(Br)ccc2O)c2ccccc2)C(=O)[OH])C(CO)C2C(=O)N(C3CCCCC3)C(=O)C2C1 @@ -2505,8 +2505,8 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, and 2 oxygen atoms." BondNum,"There is a molecule with 14 single bonds, 3 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",COC(=O)CC(C)OC(=O)c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-] FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amide group, 2 amine groups, and 1 halo group.",COn1c(NC(C)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(N)cc1)CC2 AddComponent,Modify the molecule COc1ccc(-n2nnc(N)c2C(C)(C)C)c([N+](=O)[O-])c1 by adding a amine.,COc1ccc(-n2nnc(N)c2C(C)(C)CN)c([N+](=O)[O-])c1 -SubComponent,Substitute a C[NH2+]C(COC)Cc1ccc([N+](=O)[O-])cc1C(F)F in the molecule halo with a carboxyl.,C[NH2+]C(COC)Cc1ccc([N+](=O)[O-])cc1C(F)C(=O)[OH] -DelComponent,Please remove a CN(Cc1cc([N+](=O)[O-])ccc1N)CC(F)(F)F from the molecule amine.,CN(Cc1cccc([N+](=O)[O-])c1)CC(F)(F)F +SubComponent,Substitute a halo in the molecule with a carboxyl.,C[NH2+]C(COC)Cc1ccc([N+](=O)[O-])cc1C(F)C(=O)[OH] +DelComponent,Please remove a amine from the molecule CN(Cc1cc([N+](=O)[O-])ccc1N)CC(F)(F)F.,CN(Cc1cccc([N+](=O)[O-])c1)CC(F)(F)F LogP,Modify the molecule Cc1nn(-c2ccncc2)cc1CN1CCCc2[nH]ncc21 to have a higher LogP value.,Cc1nn(-c2ccncc2)cc1CN1CC(c2ccccc2)Cc2[nH]ncc21 MR,Modify the molecule COc1ccccc1C(O)(c1ccccc1OC)C([NH3+])c1ccccc1 to have a higher MR value.,COc1ccccc1C(C(=O)[OH])(c1ccccc1OC)C([NH3+])c1ccccc1 QED,Modify the molecule COc1cccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(C(=O)C=Cc4cccs4)cc3)c2C#N)c1 to decrease its QED value.,COc1cccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(C(=O)C=Cc4cccs4)cc3)c2I)c1 @@ -2514,8 +2514,8 @@ AtomNum,"The molecule contains 16 carbon atoms, 1 oxygen atom, 3 nitrogen atoms, BondNum,"There is a molecule with 20 single bonds, 1 double bond, and 1 rotatable bond.",CC(=O)OC1CC2CON(C)C2C2OC(C)(C)OC12 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 amide group, and 2 halo groups.",Cc1cc(I)ccc1NC(=O)C1CC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)CC1 AddComponent,Please add a amine to the molecule Cc1ccc(C(=O)Nc2cc(F)ccc2F)cc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2ccc(F)c(NC(=O)c3ccccc3F)c2)CC1.,Cc1ccc(C(=O)Nc2cc(F)ccc2F)cc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2ccc(F)c(NC(=O)c3ccccc3F)c2)C(N)C1 -SubComponent,Modify the molecule halo by substituting a CCC(C)[NH2+]CCOc1ccc(OC(F)(F)F)c(Br)c1 with a thiol.,CCC(C)[NH2+]CCOc1ccc(OC(F)(F)S)c(Br)c1 -DelComponent,Please remove a COC(=O)c1sc(N(CC2CC2)CC2CC2)nc1Cl from the molecule halo.,COC(=O)c1cnc(N(CC2CC2)CC2CC2)s1 +SubComponent,Modify the molecule CCC(C)[NH2+]CCOc1ccc(OC(F)(F)F)c(Br)c1 by substituting a halo with a thiol.,CCC(C)[NH2+]CCOc1ccc(OC(F)(F)S)c(Br)c1 +DelComponent,Please remove a halo from the molecule COC(=O)c1sc(N(CC2CC2)CC2CC2)nc1Cl.,COC(=O)c1cnc(N(CC2CC2)CC2CC2)s1 LogP,Modify the molecule CCCCc1ccc(S(=O)(=O)Nc2cc(CCCOC)nn2-c2ccccc2C)cc1 to have a higher LogP value.,CCCCc1ccc(S(=O)(=O)c2cc(CCCOC)nn2-c2ccccc2C)cc1 MR,Modify the molecule C=C(O)c1sc(-c2ccccc2)cc1N(C(=C)C1CCC(C)CC1)C(C)C[NH3+] to decrease its MR value.,C=Cc1sc(-c2ccccc2)cc1N(C(=C)C1CCC(C)CC1)C(C)C[NH3+] QED,Modify the molecule CC1CCC(C[NH3+])N(CC(N)=O)C1C to decrease its QED value.,CC1CCC(C[NH3+])NC1C @@ -2524,7 +2524,7 @@ BondNum,"The molecule is composed of 18 single bonds, 2 double bonds, and 14 rot FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, and 2 halo groups.",O=C(NCC1CCCCO1)c1cc(Cl)cc(Br)c1 AddComponent,Modify the molecule Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(CC(=O)[O-])ccc2n1 by adding a carboxyl.,Nc1nc(C(=O)N2Cc3ccc(C(=O)O)cc3C2)c2cc(CC(=O)[O-])ccc2n1 SubComponent,Please substitute a hydroxyl in the molecule CCC1(CC)NC(=O)N(CC(O)COc2ccc(C(C)(C)c3ccccc3)cc2)C1=O with a nitro.,CCC1(CC)NC(=O)N(CC(COc2ccc(C(C)(C)c3ccccc3)cc2)NO)C1=O -DelComponent,Modify the molecule benzene ring by removing a Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1.,Cc1cc(N)nc(NNc2ccccc2)n1 +DelComponent,Modify the molecule Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 by removing a benzene ring.,Cc1cc(N)nc(NNc2ccccc2)n1 LogP,Modify the molecule COc1ccc(Br)c(C(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)c1 to increase its LogP value.,COc1ccc(Br)c(C(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2c2ccccc2)c1 MR,Please modify the molecule C[Si](C)(C)OP(=O)(OCO)OCOP(=O)(OCO)O[Si](C)(C)C to decrease its MR value.,C[Si](C)(C)OP(=O)(OCO)OCOP(=O)(OCF)O[Si](C)(C)C QED,Optimize the molecule [NH3+]C1CC([NH2+]CCc2ccc(F)cc2)C1 to have a lower QED value.,CC(=O)c1ccc(CC[NH2+]C2CC([NH3+])C2)cc1 @@ -2532,8 +2532,8 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 2 oxygen atoms, and 4 BondNum,"Please generate a molecule consisting 11 single bonds, 1 double bond, 2 rotatable bonds, and 6 aromatic bonds.",Cc1ccc(C2OC(=O)N(C)C2C[NH3+])c(C)c1 FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 nitrile groups.",CCCCN1C2=C(C=CC(=C(C#N)C#N)c3ccccc3)CCCC2(C)c2ccccc21 AddComponent,Add a benzene ring to the molecule CC1CCC(CNC(=O)c2nn(C)cc2N)CC1.,Cn1cc(N)c(C(=O)NCC2CCC(Cc3ccccc3)CC2)n1 -SubComponent,Please substitute a CC(CNc1cccc(-c2cccc(C(=O)[O-])n2)c1)[NH2+]CC(O)c1cccc(Cl)c1 in the molecule hydroxyl with a carboxyl.,CC(CNc1cccc(-c2cccc(C(=O)[O-])n2)c1)[NH2+]CC(C(=O)[OH])c1cccc(Cl)c1 -DelComponent,Please remove a COc1ccc(CN2C(=O)C(=Cc3ccc(OCc4ccc(C)cc4)c(OC)c3)SC2=S)cc1 from the molecule benzene ring.,COCN1C(=O)C(=Cc2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=S +SubComponent,Please substitute a hydroxyl in the molecule CC(CNc1cccc(-c2cccc(C(=O)[O-])n2)c1)[NH2+]CC(O)c1cccc(Cl)c1 with a carboxyl.,CC(CNc1cccc(-c2cccc(C(=O)[O-])n2)c1)[NH2+]CC(C(=O)[OH])c1cccc(Cl)c1 +DelComponent,Please remove a benzene ring from the molecule COc1ccc(CN2C(=O)C(=Cc3ccc(OCc4ccc(C)cc4)c(OC)c3)SC2=S)cc1.,COCN1C(=O)C(=Cc2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=S LogP,Optimize the molecule CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2F)c1 to have a higher LogP value.,CCCC(C(=O)NCc1ccc2c(cnn2-c2ccccc2F)c1)C(CC)c1ccccc1 MR,Optimize the molecule COc1ccc(N2CCN(c3ccc4ccccc4n3)CC2)cc1F to have a higher MR value.,COc1ccc(N2CCN(c3ccc4ccccc4n3)CC2)cc1 QED,Modify the molecule CN1CCN(C(=O)CC[NH2+]C2CC2)c2ccccc21 to decrease its QED value.,CN1CC(C[NH2+]C2CC2)c2ccccc21 @@ -2550,7 +2550,7 @@ AtomNum,"The molecule contains 13 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, BondNum,"The molecule has 13 single bonds, 2 double bonds, 1 triple bond, 6 rotatable bonds, and 16 aromatic bonds.",Cc1cc2nc(C)c(CCC(=O)OC(C)C(=O)Nc3cccc(C#N)c3)c(C)n2n1 FunctionalGroup,The molecule has and 1 sulfide group.,CCN(CC)CC[NH2+]Cc1cccn1-c1nccs1 AddComponent,Add a benzene ring to the molecule CC(C)(CNC(=O)C([NH3+])C1CCOCC1)c1cccc(C(F)(F)F)c1.,CC(C)(CNC(=O)C([NH3+])C1CCOC(c2ccccc2)C1)c1cccc(C(F)(F)F)c1 -SubComponent,Modify the molecule halo by substituting a COc1c(C)cnc(CC(=O)c2ccc(C)c(Br)c2)c1C with a nitrile.,COc1c(C)cnc(CC(=O)c2ccc(C)c(C#N)c2)c1C +SubComponent,Modify the molecule COc1c(C)cnc(CC(=O)c2ccc(C)c(Br)c2)c1C by substituting a halo with a nitrile.,COc1c(C)cnc(CC(=O)c2ccc(C)c(C#N)c2)c1C DelComponent,Modify the molecule O=C(NCc1ccc(OC(F)F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 by removing a halo.,O=C(NCc1ccc(OCF)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 LogP,Please optimize the molecule CCCOc1ccc(C2=C(O)C(=O)N(c3ccc(C(C)C)c(C)c3)C2c2ccc(C(=O)OC)cc2)cc1OC to have a higher LogP value.,CCCOc1ccc(C2=C(O)C(=O)N(c3ccc(C(C)C)c(C)c3)C2c2ccc(C(=O)OC)cc2)cc1OCc1ccccc1 MR,Please optimize the molecule O=C(NNC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1 to have a higher MR value.,O=C(NNC(=S)Nc1ccc(OC(O)F)cc1)c1ccc(F)cc1 @@ -2560,7 +2560,7 @@ BondNum,"The molecule is composed of 9 single bonds, 6 rotatable bonds, and 17 a FunctionalGroup,The molecule contains and 2 amide groups.,CCCCN(CCC(=O)NCCC[NH+]1CCCCC1C)C(=O)c1cnc(C)cn1 AddComponent,Please add a thiol to the molecule CCC1CCCN(c2ncnc3cc(N)ccc23)CC1.,CCC1CCCN(c2ncnc3cc(N)ccc23)C(S)C1 SubComponent,Substitute a halo in the molecule O=C([O-])CCc1c(C2(c3ccccc3Cl)CCC2)nn2c1NCCC2 with a hydroxyl.,O=C([O-])CCc1c(C2(c3ccccc3O)CCC2)nn2c1NCCC2 -DelComponent,Modify the molecule benzene ring by removing a Cc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1NC(=O)c1ccco1.,CN(C(=O)c1ccco1)C(=O)N1CCN(CCS(C)(=O)=O)CC1 +DelComponent,Modify the molecule Cc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1NC(=O)c1ccco1 by removing a benzene ring.,CN(C(=O)c1ccco1)C(=O)N1CCN(CCS(C)(=O)=O)CC1 LogP,Optimize the molecule Cc1ccc(C#CC[NH3+])c(C(=O)NCc2ccncc2)c1 to have a higher LogP value.,Cc1c-c(C#CC[NH3+])(Cc2ccncc2)cc1 MR,Optimize the molecule Cc1sc(N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O to have a lower MR value.,Cc1sc(N(Cc2ccc(C#N)c(Cl)c2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O QED,Optimize the molecule CCC(Nc1ccccc1C)(C(N)=O)c1ccc(F)cc1 to have a lower QED value.,CCC(Nc1ccccc1C)(C(N)=O)c1ccc(NO)cc1 @@ -2568,7 +2568,7 @@ AtomNum,"There is a molecule composed of 17 carbon atoms, 1 oxygen atom, and 1 n BondNum,"There is a molecule composed of 14 single bonds, 2 double bonds, 5 rotatable bonds, and 11 aromatic bonds.",CC(=O)Nc1ccc(NC(=O)C[NH+]2CCCC2c2cccn2C)cc1 FunctionalGroup,"Please generate a molecule composed of 2 halo groups, and 3 sulfide groups.",C[NH2+]C(c1cc2sccc2s1)c1cc(Br)sc1Br AddComponent,Please add a hydroxyl to the molecule Cn1c(CCO)nc(Br)c1-c1ccccn1.,OCCc1nc(Br)c(-c2ccccn2)n1CO -SubComponent,Modify the molecule halo by substituting a COC(=O)C1C(C)=Nc2c(c(-c3ccccc3)nn2C)C1c1ccc(F)cc1 with a thiol.,COC(=O)C1C(C)=Nc2c(c(-c3ccccc3)nn2C)C1c1ccc(S)cc1 +SubComponent,Modify the molecule COC(=O)C1C(C)=Nc2c(c(-c3ccccc3)nn2C)C1c1ccc(F)cc1 by substituting a halo with a thiol.,COC(=O)C1C(C)=Nc2c(c(-c3ccccc3)nn2C)C1c1ccc(S)cc1 DelComponent,Please remove a halo from the molecule OCCc1noc2c(Cl)cc(Cl)cc12.,OCCc1noc2ccc(Cl)cc12 LogP,Optimize the molecule O=C([O-])c1ccccc1OCCN1CC[NH+](Cc2cccnc2-c2ccc(Cl)cc2)CC1 to have a higher LogP value.,O=C([O-])c1ccccc1OCCN1CC[NH+](Cc2cccnc2-c2ccc(Cl)cc2)CC1c1ccccc1 MR,Please modify the molecule CN(CC(=O)NCc1ccco1)c1ccccc1 to increase its MR value.,CN(CC(=O)NC(CC=O)c1ccco1)c1ccccc1 @@ -2586,8 +2586,8 @@ AtomNum,"There is a molecule composed of 24 carbon atoms, 1 oxygen atom, 4 nitro BondNum,"There is a molecule consisting of 6 single bonds, 1 double bond, 3 rotatable bonds, and 17 aromatic bonds.",Cc1ccc(NC(=O)c2nnc(-c3ccc(Cl)cc3)o2)cc1 FunctionalGroup,"There is a molecule composed of 1 hydroxyl group, and 1 halo group.",CC(O)C1CC[NH+](Cc2cc(Br)cc3c2OCC3)CC1 AddComponent,Modify the molecule CCc1ccccc1N1C(=O)SC(=Cc2ccc(F)cc2)C1=O by adding a hydroxyl.,CCc1c(O)cccc1N1C(=O)SC(=Cc2ccc(F)cc2)C1=O -SubComponent,Modify the molecule halo by substituting a Cc1nc(Nc2ccc(NC(=O)Nc3cccc(F)c3)cc2)cc(N2CCCCC2)n1 with a aldehyde.,CC(=O)c1cccc(NC(=O)Nc2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)c1 -DelComponent,Please remove a Nc1ccc(C(F)(F)F)cc1C(O)CCCC1CCCO1 from the molecule halo.,Nc1ccc(C(F)F)cc1C(O)CCCC1CCCO1 +SubComponent,Modify the molecule Cc1nc(Nc2ccc(NC(=O)Nc3cccc(F)c3)cc2)cc(N2CCCCC2)n1 by substituting a halo with a aldehyde.,CC(=O)c1cccc(NC(=O)Nc2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)c1 +DelComponent,Please remove a halo from the molecule Nc1ccc(C(F)(F)F)cc1C(O)CCCC1CCCO1.,Nc1ccc(C(F)F)cc1C(O)CCCC1CCCO1 LogP,Please optimize the molecule COc1cccc(C2=NC(C(C)C)[NH2+]C(c3ccccc3O)C2)c1 to have a higher LogP value.,COc1cccc(C2=NC(C(C)C)[NH2+]C(c3ccccc3NO)C2)c1 MR,Please optimize the molecule COC(=O)Cc1cccccccccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)ccc1 to have a lower MR value.,COC(=O)Cc1cccccccccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC)ccc1 QED,Please optimize the molecule CCOC(=O)N1CCN(C(=O)c2cc(N(C)c3ccccc3)ncn2)CC1 to have a higher QED value.,CCOC(=O)N1CCN(C(=O)c2cc(NC)ncn2)CC1 @@ -2605,7 +2605,7 @@ BondNum,"There is a molecule composed of 5 single bonds, 1 double bond, 4 rotata FunctionalGroup,"Please generate a molecule consisting 4 benzene ring groups, 2 ketone groups, and 6 halo groups.",O=C(c1ccc(Br)cc1)c1cc(F)c(OCc2nnc(COc3c(F)cc(C(=O)c4ccc(Br)cc4)cc3Cl)o2)c(Cl)c1 AddComponent,Add a benzene ring to the molecule CCC(C)N(CC(=O)[O-])C(=O)c1ccc(Br)c(Cl)c1.,CCC(C)N(CC(=O)[O-])C(=O)c1ccc(Br)c(Cl)c1-c1ccccc1 SubComponent,Please substitute a halo in the molecule CC(C)N(C(=O)C=Cc1cccc(Cl)c1)C1CCCC1 with a nitro.,CC(C)N(C(=O)C=Cc1cccc(NO)c1)C1CCCC1 -DelComponent,Please remove a C[NH+]1CCN(c2nc(N)nc3c2OCc2ccccc2-3)CC1 from the molecule amine.,C[NH+]1CCN(c2ncnc3c2OCc2ccccc2-3)CC1 +DelComponent,Please remove a amine from the molecule C[NH+]1CCN(c2nc(N)nc3c2OCc2ccccc2-3)CC1.,C[NH+]1CCN(c2ncnc3c2OCc2ccccc2-3)CC1 LogP,Modify the molecule CC(C)OCCCNC(=O)C1CC[NH+](Cc2nc(C(C)(C)NC(=O)OC(C)(C)C)no2)CC1 to decrease its LogP value.,CC(C)OCCCNC(=O)C1CC[NH+](Cc2nc(C(C)(C)NC(=O)OC(C)(C)CN)no2)CC1 MR,Please optimize the molecule OC1=CC=C2C(=CC=Cc3cc(O)ccc32)C1 to have a lower MR value.,Oc1ccc2c(c1)C=CC=C1CC=CC=C12 QED,Please modify the molecule OCC1CCC2Sc3ncnc(NC4CCC([NH+]5CCOCC5)CC4)c3C2C1 to decrease its QED value.,SCC1CCC2Sc3ncnc(NC4CCC([NH+]5CCOCC5)CC4)c3C2C1 @@ -2631,8 +2631,8 @@ AtomNum,"Please generate a molecule composed of 20 carbon atoms, 2 oxygen atoms, BondNum,"The molecule is composed of 30 single bonds, 8 double bonds, and 2 rotatable bonds.",C1=CCCC([NH+]2C3CC=CC=C3C3C4=C(C=CC32)[NH+](C2CCCCC2)C2C=CC=CC42)=C1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 halo group.",CCOCc1cc2cc(Br)ccc2oc1=Nc1ccc(C)cc1 AddComponent,Modify the molecule CC(NC(=O)C[NH+](Cc1nc(=O)c2ccccc2[nH]1)C(C)C)c1ccccc1 by adding a amine.,CC(NC(=O)C[NH+](Cc1nc(=O)c2c(N)cccc2[nH]1)C(C)C)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(C)cc(C(=O)N(N)C(=O)c2ccc3c(c2F)COB3O)c1 with a nitrile.,Cc1cc(C)cc(C(=O)N(N)C(=O)c2ccc3c(c2C#N)COB3O)c1 -DelComponent,Please remove a CC1(C(F)(F)C(F)(F)C(F)(F)F)CCC[Si](C)(C)O1 from the molecule halo.,CC1(C(F)(F)C(F)C(F)(F)F)CCC[Si](C)(C)O1 +SubComponent,Modify the molecule Cc1cc(C)cc(C(=O)N(N)C(=O)c2ccc3c(c2F)COB3O)c1 by substituting a halo with a nitrile.,Cc1cc(C)cc(C(=O)N(N)C(=O)c2ccc3c(c2C#N)COB3O)c1 +DelComponent,Please remove a halo from the molecule CC1(C(F)(F)C(F)(F)C(F)(F)F)CCC[Si](C)(C)O1.,CC1(C(F)(F)C(F)C(F)(F)F)CCC[Si](C)(C)O1 LogP,Please modify the molecule CCCCCN(CCCCC)C(=O)c1ccn2nc(-c3ccc(OC)cc3)c(CCC[NH+]3CCCCC3)c2c1 to decrease its LogP value.,CCCCCN(CCCCC)C(=O)c1ccn2nc(-c3ccc(OC)c(C(=O)O)c3)c(CCC[NH+]3CCCCC3)c2c1 MR,Please modify the molecule CCC[NH+](CCC)CCOc1cc(NC(=O)C=Cc2c(F)cccc2F)ccc1OC to increase its MR value.,CCC[NH+](CCC)CCOc1cc(NC(=O)C=Cc2c(F)cccc2NO)ccc1OC QED,Please modify the molecule CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)sc2c1CCCC2 to increase its QED value.,CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)C(=O)c3ccccc32)sc2c1CCCC2 @@ -2640,7 +2640,7 @@ AtomNum,"Please generate a molecule consisting 45 carbon atoms, 7 oxygen atoms, BondNum,"There is a molecule with 11 single bonds, 1 double bond, 7 rotatable bonds, and 6 aromatic bonds.",CCCc1nc(NN)cc(NCCC(=O)NC)n1 FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,Cc1cccc(-c2nc3ncncc3[nH]2)c1 AddComponent,Please add a amine to the molecule OC(Cc1ccccc1)C1OC(Oc2ccsc2)C(O)(Cc2ccccc2)C(O)(Cc2ccccc2)C1(O)Cc1ccccc1.,Nc1ccccc1CC1(O)C(C(O)Cc2ccccc2)OC(Oc2ccsc2)C(O)(Cc2ccccc2)C1(O)Cc1ccccc1 -SubComponent,Substitute a CCC=CC=CC=CC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O in the molecule hydroxyl with a aldehyde.,CC(=O)CC1OC(OCC2OC(OCC(COC(=O)CCCC=CCC=CCCCCCCCCCCC)OC(=O)CCCCCCCC=CC=CC=CC=CCC)C(O)C(O)C2O)C(O)C(O)C1O +SubComponent,Substitute a hydroxyl in the molecule with a aldehyde.,CC(=O)CC1OC(OCC2OC(OCC(COC(=O)CCCC=CCC=CCCCCCCCCCCC)OC(=O)CCCCCCCC=CC=CC=CC=CCC)C(O)C(O)C2O)C(O)C(O)C1O DelComponent,Please remove a amine from the molecule COCCc1nnc2n1NC(c1cccs1)CS2.,COCCc1nnc2n1C(c1cccs1)CS2 LogP,Optimize the molecule Cc1cc(NC(=O)c2sc(Nc3cccc(F)c3)nc2C)ccc1Br to have a higher LogP value.,Cc1cc(NC(=O)c2sc(Nc3cccc(S)c3)nc2C)ccc1Br MR,Please optimize the molecule CCc1ccc2occ(CC(=O)Nc3ccncc3)c2c1 to have a higher MR value.,CCc1ccc2occ(CC(=O)Nc3ccncc3)c2c1-c1ccccc1 @@ -2650,7 +2650,7 @@ BondNum,"Please generate a molecule consisting 10 single bonds, 4 double bonds, FunctionalGroup,"The molecule has 1 benzene ring group, 1 hydroxyl group, 1 amide group, 1 thioether group, and 1 sulfide group.",CC(C)N(C(=O)CSc1ccc(O)cc1)C(C)C AddComponent,Add a benzene ring to the molecule CC(=CCC[NH+](C)C)C(=O)OC(=O)C(C)=CCC1CO1.,CC(=CCC[NH+](C)C)C(=O)OC(=O)C(C)=CCC1OC1c1ccccc1 SubComponent,Please substitute a halo in the molecule N#CC1=C([NH3+])Oc2cc(OC(=O)c3ccc(F)cc3)ccc2C1c1ccc(F)cc1 with a aldehyde.,CC(=O)c1ccc(C(=O)Oc2ccc3c(c2)OC([NH3+])=C(C#N)C3c2ccc(F)cc2)cc1 -DelComponent,Modify the molecule amine by removing a CC(C)OCCOCCCC(N)=[NH+]O.,CC(C)OCCOCCCC=[NH+]O +DelComponent,Modify the molecule CC(C)OCCOCCCC(N)=[NH+]O by removing a amine.,CC(C)OCCOCCCC=[NH+]O LogP,Optimize the molecule O=C1OS(=O)(=O)OC1C(F)(F)F to have a lower LogP value.,O=C1OS(=O)(=O)OC1C(O)(F)F MR,Modify the molecule O=C([O-])C(c1ccccc1)n1ccc2cccc(Cl)c21 to increase its MR value.,CC(=O)c1cccc2ccn(C(C(=O)[O-])c3ccccc3)c12 QED,Modify the molecule COc1ccc(Nc2ccc(NC(=O)c3cccc(Cl)c3)nn2)cc1Cl to have a higher QED value.,COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)nn2)cc1Cl @@ -2658,7 +2658,7 @@ AtomNum,"Please generate a molecule composed of 67 carbon atoms, 7 nitrogen atom BondNum,"There is a molecule with 16 single bonds, 1 double bond, 1 triple bond, 3 rotatable bonds, and 6 aromatic bonds.",C#Cc1cc(C)ccc1NC1CCC(NC(=O)OC(C)(C)C)C1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 2 halo groups.",CCC1CN(c2cc(Cl)ccc2F)C(C)C[NH2+]1 AddComponent,Modify the molecule CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C(C)C)C(C)C by adding a aldehyde.,CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C(C)C)C(C)CCC=O -SubComponent,Modify the molecule hydroxyl by substituting a CCCCCCC(O)=C[N+](CCCCC)(CCCCC)CCCC(=O)[O-] with a thiol.,CCCCCCC(S)=C[N+](CCCCC)(CCCCC)CCCC(=O)[O-] +SubComponent,Modify the molecule CCCCCCC(O)=C[N+](CCCCC)(CCCCC)CCCC(=O)[O-] by substituting a hydroxyl with a thiol.,CCCCCCC(S)=C[N+](CCCCC)(CCCCC)CCCC(=O)[O-] DelComponent,Please remove a amine from the molecule CCNS(=O)(=O)C=CC(C)NC(=O)OC(C)(C)C.,CCS(=O)(=O)C=CC(C)NC(=O)OC(C)(C)C LogP,Modify the molecule Fc1cc(F)cc(NCC2CCC[NH2+]C2)c1 to have a lower LogP value.,Oc1cc(F)cc(NCC2CCC[NH2+]C2)c1 MR,Please optimize the molecule Cc1nc(N)sc1C(=O)NC(CCC(=O)[O-])C(=O)[O-] to have a higher MR value.,Nc1nc(CC(=O)O)c(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s1 @@ -2668,7 +2668,7 @@ BondNum,"Please generate a molecule with 17 single bonds, 3 double bonds, 5 rota FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 hydroxyl group.",O=c1cc(CO)cc(Cc2ccccc2)n1[O-] AddComponent,Please add a carboxyl to the molecule COCCCn1c(SCC(=O)NCc2ccccc2C)nc2ccccc2c1=O.,COCCCn1c(SCC(=O)NCc2ccccc2C)nc2c(C(=O)O)cccc2c1=O SubComponent,Substitute a halo in the molecule O=C(Cl)c1nc(Cl)nc2c1OCC1COCCN21 with a carboxyl.,O=C([OH])C(=O)c1nc(Cl)nc2c1OCC1COCCN21 -DelComponent,Remove a O=C1C2ON(c3ccccc3)C(c3ccc(OCc4ccccc4)cc3)C2C(=O)N1c1ccc(F)cc1 from the molecule halo.,O=C1C2ON(c3ccccc3)C(c3ccc(OCc4ccccc4)cc3)C2C(=O)N1c1ccccc1 +DelComponent,Remove a halo from the molecule O=C1C2ON(c3ccccc3)C(c3ccc(OCc4ccccc4)cc3)C2C(=O)N1c1ccc(F)cc1.,O=C1C2ON(c3ccccc3)C(c3ccc(OCc4ccccc4)cc3)C2C(=O)N1c1ccccc1 LogP,Modify the molecule COc1ccc(C2CC2C(=O)NCCN2C(=O)CSC2=O)cc1 to decrease its LogP value.,COC1CC1C(=O)NCCN1C(=O)CSC1=O MR,Modify the molecule Cc1ccc(NC(=O)C(C)(C)C(=O)N2CCCC2)cc1Br to have a lower MR value.,Cc1ccc(NC(=O)CCC2CCC2)cc1Br QED,Please optimize the molecule COC(=O)Cc1c(C(F)F)[nH]cc(Cl)c1=O to have a lower QED value.,COC(=O)Cc1c(CF)[nH]cc(Cl)c1=O @@ -2677,7 +2677,7 @@ BondNum,"Please generate a molecule consisting 18 single bonds, 1 double bond, 6 FunctionalGroup,Please generate a molecule composed of and 1 halo group.,CC1CCN(c2cccc(F)n2)CC1C AddComponent,Please add a amine to the molecule Cc1noc(C)c1COc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1.,Cc1noc(C)c1COc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1N SubComponent,Modify the molecule C[NH+]=C(NCCc1c(C)noc1C)NC1CC[NH+](Cc2ccc(F)cc2)CC1 by substituting a halo with a thiol.,C[NH+]=C(NCCc1c(C)noc1C)NC1CC[NH+](Cc2ccc(S)cc2)CC1 -DelComponent,Modify the molecule benzene ring by removing a CCOC1CCN(C(C[NH3+])c2ccccc2OC)CC1.,CCOC1CCN(C(C[NH3+])OC)CC1 +DelComponent,Modify the molecule CCOC1CCN(C(C[NH3+])c2ccccc2OC)CC1 by removing a benzene ring.,CCOC1CCN(C(C[NH3+])OC)CC1 LogP,Please modify the molecule COCC(CBr)NC(=O)CCc1ccccc1 to increase its LogP value.,COCC(CBr)NC(=O)CCc1cccc(-c2ccccc2)c1 MR,Optimize the molecule O=S(Nc1ccccc1Br)c1ccccc1 to have a higher MR value.,CC(=O)c1ccccc1NS(=O)c1ccccc1 QED,Optimize the molecule COc1c(C2(O)CCN(C(=O)OC(C)(C)C)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12 to have a lower QED value.,COc1c(C2(O)CCN(C(=O)OC(C)(C)C)CC2c2ccccc2)cnc2c(-c3ccc(C#N)cc3)cccc12 @@ -2685,7 +2685,7 @@ AtomNum,"There is a molecule with 29 carbon atoms, 5 oxygen atoms, 4 nitrogen at BondNum,"The molecule contains 9 single bonds, 4 rotatable bonds, and 10 aromatic bonds.",[NH3+]Cc1cccc2c(C[NH2+]C3CCC3)csc12 FunctionalGroup,"There is a molecule consisting of 1 hydroxyl group, 1 ketone group, and 1 halo group.",Cc1ccc2c(c1)C(=O)C(c1c(O)[nH]c3ccc(F)cc13)=N2 AddComponent,Modify the molecule O=C(NN=CC1(c2ccccc2)CC1(Cl)Cl)c1ccccc1 by adding a hydroxyl.,O=C(NN=CC1(c2ccccc2O)CC1(Cl)Cl)c1ccccc1 -SubComponent,Please substitute a O=C(Nc1ccccc1)c1ccc(NCCc2cc(F)cc3c2OCOC3)nn1 in the molecule halo with a thiol.,O=C(Nc1ccccc1)c1ccc(NCCc2cc(S)cc3c2OCOC3)nn1 +SubComponent,Please substitute a halo in the molecule O=C(Nc1ccccc1)c1ccc(NCCc2cc(F)cc3c2OCOC3)nn1 with a thiol.,O=C(Nc1ccccc1)c1ccc(NCCc2cc(S)cc3c2OCOC3)nn1 DelComponent,Remove a halo from the molecule CCOC(=O)c1[nH]cc(C=O)c1-c1ccc(Br)cc1.,CCOC(=O)c1[nH]cc(C=O)c1-c1ccccc1 LogP,Modify the molecule Cc1c(Cl)cccc1N(c1cccc(Cl)c1C)S(=O)(=O)c1cc(S(N)(=O)=O)c([O-])c2nc(N(C)C)ccc12 to increase its LogP value.,Cc1c(Cl)cccc1N(c1cccc(Cl)c1C)S(=O)(=O)c1cc([SH](=O)=O)c([O-])c2nc(N(C)C)ccc12 MR,Modify the molecule N#CCN(CC1Cc2ccccc21)C1CCCC1 to have a higher MR value.,ClCN(CC1Cc2ccccc21)C1CCCC1 @@ -2722,7 +2722,7 @@ BondNum,"There is a molecule composed of 28 single bonds, 5 double bonds, 9 rota FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 amide group, 1 amine group, and 3 halo groups.",CNc1ccc(C(=O)NC2CCOC2)cc1C(F)(F)F AddComponent,Add a hydroxyl to the molecule COc1ccc(NC(=O)CSCc2ccc(F)cc2)c(OC)c1.,COc1ccc(NC(=O)CSCc2ccc(F)c(O)c2)c(OC)c1 SubComponent,Substitute a halo in the molecule COc1ccc(C([NH3+])c2ncccc2Br)cc1OC with a nitrile.,COc1ccc(C([NH3+])c2ncccc2C#N)cc1OC -DelComponent,Remove a C=Cc1c(OC)cc(OC)c(S(=O)(=O)Cc2ccc(OC)c(NC(C)C(=O)[O-])c2)c1OC from the molecule benzene ring.,C=Cc1c(OC)cc(OC)c(S(=O)(=O)C(NC(C)C(=O)[O-])OC)c1OC +DelComponent,Remove a benzene ring from the molecule C=Cc1c(OC)cc(OC)c(S(=O)(=O)Cc2ccc(OC)c(NC(C)C(=O)[O-])c2)c1OC.,C=Cc1c(OC)cc(OC)c(S(=O)(=O)C(NC(C)C(=O)[O-])OC)c1OC LogP,Modify the molecule Cc1nc(Cl)c(N2CCc3ccccc3C2)nc1C to have a lower LogP value.,Cc1ncc(N2CCc3ccccc3C2)nc1C MR,Please modify the molecule CN1c2ccsc2C(=O)C(C(=O)Nc2cccc(C(F)(F)F)c2)S1(=O)=O to increase its MR value.,CN1c2ccsc2C(=O)C(C(=O)Nc2cccc(C(F)(F)C#N)c2)S1(=O)=O QED,Modify the molecule C=CCn1c(C)nnc1SC(C)C(=O)Nc1ccc(C)c(F)c1 to increase its QED value.,C=CCn1c(C)nnc1SC(C)C(=O)Nc1ccc(C)cc1 @@ -2748,7 +2748,7 @@ AtomNum,"The molecule is composed of 27 carbon atoms, 3 oxygen atoms, 3 nitrogen BondNum,"Please generate a molecule with 6 single bonds, 3 rotatable bonds, and 11 aromatic bonds.",CC(Nc1ccc(Br)cc1)c1cnn(C)c1 FunctionalGroup,"The molecule consists of 3 benzene ring groups, and 4 amide groups.",COc1cc(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)NCC(C)C)cc3C)CC2)ccc1NC(=O)c1cccc(C)c1 AddComponent,Please add a benzene ring to the molecule CC(NC(=O)c1cccc2c1CCC2)C(=O)NCC[NH+]1CCCCC1.,CC(NC(=O)c1cccc2c1CCC2)C(=O)NCC[NH+]1CCCC(c2ccccc2)C1 -SubComponent,Modify the molecule halo by substituting a CCCCOc1c2n(cc(Br)c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)CNC2=O with a aldehyde.,CC(=O)c1cn2c(c(OCCCC)c1=O)C(=O)NCC21CCN(C(=O)OC(C)(C)C)C1 +SubComponent,Modify the molecule CCCCOc1c2n(cc(Br)c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)CNC2=O by substituting a halo with a aldehyde.,CC(=O)c1cn2c(c(OCCCC)c1=O)C(=O)NCC21CCN(C(=O)OC(C)(C)C)C1 DelComponent,Remove a amine from the molecule CC1(CNc2ccc(C=O)cc2[N+](=O)[O-])CCC1.,CC1(Cc2ccc(C=O)cc2[N+](=O)[O-])CCC1 LogP,Please optimize the molecule O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccco1)n1c(nc3ccccc31)N2 to have a higher LogP value.,CC(=O)c1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C3c2ccco2)cc1 MR,Please modify the molecule CSc1nnc(NC(=O)C=Cc2ccc(C(C)(C)C)cc2)s1 to decrease its MR value.,CSc1nnc(Cc2ccc(C(C)(C)C)cc2)s1 @@ -2757,8 +2757,8 @@ AtomNum,"The molecule contains 32 carbon atoms, 3 oxygen atoms, and 2 nitrogen a BondNum,"Please generate a molecule with 24 single bonds, 2 double bonds, 9 rotatable bonds, and 11 aromatic bonds.",CCC(C)(CCC(C(=O)NNC(=O)C(C)(C)F)C(C)C)c1nnc(-c2ccccc2C(F)(F)F)n1C FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 amide group.",C#CCOc1ccc(CC(NC(=O)OC2(C)CC2)C(N)=O)cc1 AddComponent,Add a benzene ring to the molecule CNc1nc2cc(-c3cccc(CC(C)=O)c3)sc2n2c(C)c[nH+]c12.,CNc1nc2cc(-c3cc(CC(C)=O)ccc3-c3ccccc3)sc2n2c(C)c[nH+]c12 -SubComponent,Substitute a COCc1nnc2sc(COc3ccc(Cl)cc3)nn12 in the molecule halo with a aldehyde.,CC(=O)c1ccc(OCc2nn3c(COC)nnc3s2)cc1 -DelComponent,Remove a CSCCCC[NH+]=C1NC(C)CC(C)S1 from the molecule amine.,CSCCCCC1NC(C)CC(C)S1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccc(OCc2nn3c(COC)nnc3s2)cc1 +DelComponent,Remove a amine from the molecule CSCCCC[NH+]=C1NC(C)CC(C)S1.,CSCCCCC1NC(C)CC(C)S1 LogP,Optimize the molecule CCOc1ccc([N+](=O)[O-])c(NCCCCBr)c1 to have a lower LogP value.,CCCCNc1cc(OCC)ccc1[N+](=O)[O-] MR,Please modify the molecule CCOC(=O)COc1cccc(C(Cc2ccc(Cl)cc2)C(C)=O)c1 to decrease its MR value.,CCOC(=O)COC(Cc1ccc(Cl)cc1)C(C)=O QED,Please optimize the molecule Clc1ccc(CSCCc2ccccn2)cc1 to have a lower QED value.,c1ccc(CSCCc2ccccn2)cc1 @@ -2766,8 +2766,8 @@ AtomNum,"The molecule consists of 14 carbon atoms, 2 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule consisting of 16 single bonds, 2 double bonds, 9 rotatable bonds, and 12 aromatic bonds.",CCc1cc(O)cc(C)c1OCCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1 FunctionalGroup,"There is a molecule consisting of 1 amide group, and 1 sulfide group.",CC(NC(=O)Nc1nc2c(s1)CCCCCC2)C(=O)N1CCOCC1 AddComponent,Modify the molecule CCc1ccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 by adding a benzene ring.,CCc1ccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4c(-c5ccccc5)cccc43)CC2)cc1 -SubComponent,Please substitute a Cc1cc(C(=O)NCC2[NH2+]CCCC2(C)C)ccc1Br in the molecule halo with a nitro.,Cc1cc(C(=O)NCC2[NH2+]CCCC2(C)C)ccc1NO -DelComponent,Remove a C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sc(C)c(C)c2c1=O from the molecule amide.,C=CCn1c(Sc2sc3c(c2C#N)CCCCC3)nc2sc(C)c(C)c2c1=O +SubComponent,Please substitute a halo in the molecule Cc1cc(C(=O)NCC2[NH2+]CCCC2(C)C)ccc1Br with a nitro.,Cc1cc(C(=O)NCC2[NH2+]CCCC2(C)C)ccc1NO +DelComponent,Remove a amide from the molecule C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sc(C)c(C)c2c1=O.,C=CCn1c(Sc2sc3c(c2C#N)CCCCC3)nc2sc(C)c(C)c2c1=O LogP,Please optimize the molecule O=C([S-])SC(SCSC(SCS)SCSC(SC(=O)[S-])SC(=O)[S-])SC(=O)[S-] to have a lower LogP value.,O=C([S-])SC(SCSC(SCO)SCSC(SC(=O)[S-])SC(=O)[S-])SC(=O)[S-] MR,Modify the molecule O=C(NN=Cc1ccc(O)c(Br)c1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1 to decrease its MR value.,N#Cc1cc(C=NNC(=O)c2ccc(-n3c(-c4ccccc4)ccc3-c3ccccc3)cc2)ccc1O QED,Modify the molecule COc1ccc(CCNS(=O)(=O)c2nnc(N)s2)cc1 to increase its QED value.,COc1ccc(CCS(=O)(=O)c2nnc(N)s2)cc1 @@ -2784,8 +2784,8 @@ AtomNum,"The molecule contains 26 carbon atoms, 2 oxygen atoms, and 2 nitrogen a BondNum,"There is a molecule consisting of 10 single bonds, 1 double bond, 1 rotatable bond, and 6 aromatic bonds.",CC([NH3+])C(=O)N1CCOc2ccc(F)cc21 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 hydroxyl groups, and 3 halo groups.",CO[Si](O)(O)c1cc(F)c(F)cc1F AddComponent,Add a benzene ring to the molecule COC(C)c1nc(C(F)F)c(C(=O)[O-])o1.,CC(OCc1ccccc1)c1nc(C(F)F)c(C(=O)[O-])o1 -SubComponent,Modify the molecule hydroxyl by substituting a Cc1cc(OCC(O)CO)nc(C)c1-c1cccc(COC2C=CC(CC3SC(=O)[N-]C3=O)=CC2)c1C with a thiol.,Cc1cc(OCC(S)CO)nc(C)c1-c1cccc(COC2C=CC(CC3SC(=O)[N-]C3=O)=CC2)c1C -DelComponent,Modify the molecule halo by removing a CC(=O)c1cc(Cl)ccc1OCCCOCC(F)(F)F.,CC(=O)c1ccccc1OCCCOCC(F)(F)F +SubComponent,Modify the molecule Cc1cc(OCC(O)CO)nc(C)c1-c1cccc(COC2C=CC(CC3SC(=O)[N-]C3=O)=CC2)c1C by substituting a hydroxyl with a thiol.,Cc1cc(OCC(S)CO)nc(C)c1-c1cccc(COC2C=CC(CC3SC(=O)[N-]C3=O)=CC2)c1C +DelComponent,Modify the molecule CC(=O)c1cc(Cl)ccc1OCCCOCC(F)(F)F by removing a halo.,CC(=O)c1ccccc1OCCCOCC(F)(F)F LogP,Optimize the molecule CCC1Oc2ccc(N)nc2N(C(C)C(=O)Nc2ccc(Cl)cc2)C1=O to have a lower LogP value.,CCC1Oc2ccc(N)nc2N(C(C)C(=O)Nc2ccc(Cl)cc2C(=O)O)C1=O MR,Modify the molecule Cc1oncc1C(=O)N1CCCC(C2=CN(Oc3cccc(F)c3)NO2)C1 to increase its MR value.,CC(=O)c1cccc(ON2C=C(C3CCCN(C(=O)c4cnoc4C)C3)ON2)c1 QED,Modify the molecule CCN(CC)C(=O)c1ccccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C to have a lower QED value.,CCN(CC)C(=O)c1c(N)cccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C @@ -2794,7 +2794,7 @@ BondNum,"The molecule contains 13 single bonds, 2 double bonds, 6 rotatable bond FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 halo groups.",Clc1ccc(Cn2nccc2-c2ccncc2)cc1Cl AddComponent,Modify the molecule COC(=O)C1=COC(O[Si](C)(C)C(C)(C)C)C2C1CC(O)C2(O)CO[Si](C)(C)C(C)(C)C by adding a benzene ring.,COC(=O)C1=COC(O[Si](C)(C)C(C)(C)Cc2ccccc2)C2C1CC(O)C2(O)CO[Si](C)(C)C(C)(C)C SubComponent,Modify the molecule COC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2F)CC1 by substituting a halo with a aldehyde.,CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OC)CC2)c1F -DelComponent,Modify the molecule benzene ring by removing a COc1cc(Cc2csc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)n2)cc(OC)c1.,COC(OC)c1csc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1 +DelComponent,Modify the molecule COc1cc(Cc2csc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)n2)cc(OC)c1 by removing a benzene ring.,COC(OC)c1csc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1 LogP,Modify the molecule CC1CC(CO[Si](C)(C)C(C)(C)C)C(O)O1 to decrease its LogP value.,CC(C)(C)[Si](C)(C)OCC1CC(CCC=O)OC1O MR,Please modify the molecule COc1ccc(-c2nnc(SCc3noc(-c4ccccc4Cl)n3)o2)c(OC)c1 to increase its MR value.,COc1ccc(-c2nnc(SCc3noc(-c4ccccc4S)n3)o2)c(OC)c1 QED,Optimize the molecule Cc1ccccc1C(C)(O)c1ccc2[nH]ccc2c1 to have a lower QED value.,CC(C)(O)c1ccc2[nH]ccc2c1 @@ -2803,7 +2803,7 @@ BondNum,"Please generate a molecule composed of 14 single bonds, 2 double bonds, FunctionalGroup,There is a molecule with and 1 sulfone group.,C=CCN(C)S(=O)(=O)c1cc(C[NH2+]C)n(CCC)c1 AddComponent,Please add a amine to the molecule Cc1cccc(OCCNC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)c1.,Cc1cccc(OCCNC(=O)CCCN(c2ccc(N)c(Br)c2)S(C)(=O)=O)c1 SubComponent,Substitute a halo in the molecule COc1cc(C=Cc2nc3n(n2)C(c2ccc(F)cc2)CCC3)ccc1-n1cnc(C)c1 with a thiol.,COc1cc(C=Cc2nc3n(n2)C(c2ccc(S)cc2)CCC3)ccc1-n1cnc(C)c1 -DelComponent,Please remove a CN1C(=Cc2sc3ccc(NC(CO)C(=O)O)cc3[n+]2C)Sc2ccc(Cl)cc21 from the molecule carboxyl.,CN1C(=Cc2sc3ccc(NCCO)cc3[n+]2C)Sc2ccc(Cl)cc21 +DelComponent,Please remove a carboxyl from the molecule CN1C(=Cc2sc3ccc(NC(CO)C(=O)O)cc3[n+]2C)Sc2ccc(Cl)cc21.,CN1C(=Cc2sc3ccc(NCCO)cc3[n+]2C)Sc2ccc(Cl)cc21 LogP,Please optimize the molecule COC(=O)C1=C(C(=O)OC)C(O[Si](C)(C)C(C)(C)C)c2c(OC)c(NC(C)(C)C)c3c(c2C1O[Si](C)(C)C(C)(C)C)CCCC3 to have a higher LogP value.,COC(=O)C1=C(C(=O)OC)C(O[Si](C)(C)C(C)(C)C)c2c(OC)c(C(C)(C)C)c3c(c2C1O[Si](C)(C)C(C)(C)C)CCCC3 MR,Please modify the molecule NC1=[NH+]C(CC(O)Cc2nc(C(=O)[O-])co2)C(C(F)(F)F)C1 to increase its MR value.,N#CC(F)(F)C1CC(N)=[NH+]C1CC(O)Cc1nc(C(=O)[O-])co1 QED,Please modify the molecule C[NH2+]Cc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 to decrease its QED value.,C[NH2+]COc1ncc(C(F)(F)F)cc1Cl @@ -2829,7 +2829,7 @@ AtomNum,"There is a molecule with 22 carbon atoms, 2 oxygen atoms, 2 nitrogen at BondNum,"Please generate a molecule composed of 16 single bonds, 2 double bonds, 4 rotatable bonds, and 5 aromatic bonds.",CCn1ncc(N)c1C(=O)N1CCCC1C(=O)NC1CC1 FunctionalGroup,"The molecule consists of 1 amine group, 1 nitrile group, and 1 sulfide group.",CC(C)(C)Cc1nnc(NCc2cc(C#N)cs2)o1 AddComponent,Please add a benzene ring to the molecule Cc1ccc(-c2noc(CNc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)n2)cc1.,Cc1ccc(-c2noc(CNc3cc(S(=O)(=O)N4CCCCC4)cc(-c4ccccc4)c3OC(C)C)n2)cc1 -SubComponent,Modify the molecule hydroxyl by substituting a CC=CC=CC1OC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(=O)[O-])O2)CCC1CCC(C)C with a thiol.,CC=CC=CC1OC2(CCC(C)C(CC=C(C)C=CC(S)C(C)C=CC(=O)[O-])O2)CCC1CCC(C)C +SubComponent,Modify the molecule CC=CC=CC1OC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(=O)[O-])O2)CCC1CCC(C)C by substituting a hydroxyl with a thiol.,CC=CC=CC1OC2(CCC(C)C(CC=C(C)C=CC(S)C(C)C=CC(=O)[O-])O2)CCC1CCC(C)C DelComponent,Modify the molecule CCCC(C)[NH+](C)Cc1ccc(NCC)c([N+](=O)[O-])c1 by removing a benzene ring.,CCCC(C)[NH+](C)CN(CC)[N+](=O)[O-] LogP,Please optimize the molecule Cc1cccc(NC(=O)C[NH+](CCO)CCCO)c1C to have a lower LogP value.,Cc1cc(C(=O)O)cc(NC(=O)C[NH+](CCO)CCCO)c1C MR,Modify the molecule CCC(C)Oc1nc(Cl)nc2c1SCC2 to have a higher MR value.,CCC(C)Oc1nc(Cl)nc2c1SC(N)C2 @@ -2838,7 +2838,7 @@ AtomNum,"The molecule is composed of 16 carbon atoms, 2 oxygen atoms, 3 nitrogen BondNum,"The molecule is composed of 18 single bonds, 4 double bonds, 10 rotatable bonds, and 12 aromatic bonds.",CCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O FunctionalGroup,"Please generate a molecule with 1 hydroxyl group, 1 amine group, and 1 sulfone group.",CCC(CC)C(O)CNS(=O)(=O)N1CC(C)CC(C)C1 AddComponent,Modify the molecule COCCN(CCOC)C(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21 by adding a hydroxyl.,COCCN(CCOC)C(=O)C(O)C1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21 -SubComponent,Modify the molecule nitrile by substituting a C[NH+](C)CCCn1ccc2cc(C#N)ccc21 with a nitro.,C[NH+](C)CCCn1ccc2cc(NO)ccc21 +SubComponent,Modify the molecule C[NH+](C)CCCn1ccc2cc(C#N)ccc21 by substituting a nitrile with a nitro.,C[NH+](C)CCCn1ccc2cc(NO)ccc21 DelComponent,Please remove a benzene ring from the molecule CCc1ccc(C(O)C2CCOC3(CCOCC3)C2)cc1.,CCC(O)C1CCOC2(CCOCC2)C1 LogP,Modify the molecule CN(CC(O)C1CC1)S(=O)(=O)Cc1cccc2cccnc12 to have a higher LogP value.,CN(CCC1CC1)S(=O)(=O)Cc1cccc2cccnc12 MR,Optimize the molecule Cc1nc(Sc2c(F)cc(C(N)=[NH+]O)cc2F)n[nH]1 to have a higher MR value.,Cc1nc(Sc2c(F)cc(C(N)=[NH+]C#N)cc2F)n[nH]1 @@ -2856,8 +2856,8 @@ AtomNum,"The molecule contains 10 carbon atoms, 2 oxygen atoms, 1 nitrogen atom, BondNum,"Please generate a molecule with 19 single bonds, 3 double bonds, 1 triple bond, 4 rotatable bonds, and 10 aromatic bonds.",CCn1ncc(C=C2CCCC3=C2OC([NH3+])=C(C#N)C3c2cnn(CC)c2C)c1C FunctionalGroup,"There is a molecule with 3 benzene ring groups, 2 hydroxyl groups, 1 thioether group, and 1 sulfide group.",CCc1cc(O)cc(-c2ccc(O)cc2C(=Nc2ccc(-c3noc(C)n3)cc2)C(=NC(=O)OC)SC)c1 AddComponent,Add a amine to the molecule CC1C[NH+](C)CC1C(=O)NC1CC1.,C[NH+]1CC(C(=O)NC2CC2)C(C)(N)C1 -SubComponent,Substitute a Nc1c(Cl)cnn1-c1ccc(Cl)cc1Cl in the molecule halo with a aldehyde.,CC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1N -DelComponent,Modify the molecule benzene ring by removing a CC(C)C([NH2+]C1CCc2sc(Cl)cc21)c1ccccc1.,CC(C)C[NH2+]C1CCc2sc(Cl)cc21 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1N +DelComponent,Modify the molecule CC(C)C([NH2+]C1CCc2sc(Cl)cc21)c1ccccc1 by removing a benzene ring.,CC(C)C[NH2+]C1CCc2sc(Cl)cc21 LogP,Please optimize the molecule CC1CSCCN1C(=O)C(C)(C)[NH3+] to have a higher LogP value.,CC1CSCC1CC[NH3+] MR,Please optimize the molecule CNC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NCCC(=O)Nc3cc(NC(=O)c4cccc(F)c4)ccc3F)CC2)c1C to have a higher MR value.,CC(=O)c1cccc(C(=O)Nc2ccc(F)c(NC(=O)CCNC(=O)C3CC[NH+](C(C)C(=O)Nc4cccc(C(=O)NC)c4C)CC3)c2)c1 QED,Please modify the molecule COc1cc(Cl)ccc1C(=O)N(C)C(C)(C)C(=O)[O-] to decrease its QED value.,COc1cc(C#N)ccc1C(=O)N(C)C(C)(C)C(=O)[O-] @@ -2874,7 +2874,7 @@ AtomNum,"The molecule consists of 11 carbon atoms, 2 oxygen atoms, and 1 nitroge BondNum,"The molecule contains 12 single bonds, 3 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CCCN1C(=O)SC(=Cc2cc(Br)ccc2OC)C1=O FunctionalGroup,"The molecule consists of 1 benzene ring group, and 6 halo groups.",CC(=NOCc1c(Cl)cccc1Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1 AddComponent,Modify the molecule CCC1COCC[NH+]1CCC(O)c1ccccc1Br by adding a carboxyl.,CCC1(C(=O)O)COCC[NH+]1CCC(O)c1ccccc1Br -SubComponent,Modify the molecule halo by substituting a CC(Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O)C(=O)[O-] with a nitrile.,CC(Oc1c(-c2ccccc2C#N)oc2ccccc2c1=O)C(=O)[O-] +SubComponent,Modify the molecule CC(Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O)C(=O)[O-] by substituting a halo with a nitrile.,CC(Oc1c(-c2ccccc2C#N)oc2ccccc2c1=O)C(=O)[O-] DelComponent,Modify the molecule COc1cccc(-c2ccc(=O)n(C3COCC3Nc3ncc(F)cn3)n2)c1 by removing a halo.,COc1cccc(-c2ccc(=O)n(C3COCC3Nc3ncccn3)n2)c1 LogP,Please modify the molecule O=C(CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O)NC1CCCCC1 to decrease its LogP value.,O=C(CN1CCCN(Cc2cccc(C(=O)[OH])c2)S1(=O)=O)NC1CCCCC1 MR,Please modify the molecule Cc1ccc(NC2CCOc3ccccc32)cc1C to increase its MR value.,Cc1cc(NC2CCOc3ccccc32)c(-c2ccccc2)cc1C @@ -2892,7 +2892,7 @@ AtomNum,"Please generate a molecule consisting 7 carbon atoms, 5 oxygen atoms, a BondNum,"Please generate a molecule with 14 single bonds, 1 double bond, 8 rotatable bonds, and 6 aromatic bonds.",CC(C)CCOC(C)C(=O)NC(C)Cc1ccc(Br)cc1 FunctionalGroup,"The molecule has 1 amide group, and 1 sulfide group.",CCOc1ccc2ccccc2c1C=C1SC(=S)N(CCCC(=O)[O-])C1=O AddComponent,Please add a thiol to the molecule Nc1c(S(=O)(=O)NCC2CC2)c2nccnc2n1C1CCCCC1.,Nc1c(S(=O)(=O)NC(S)C2CC2)c2nccnc2n1C1CCCCC1 -SubComponent,Modify the molecule halo by substituting a O=C1CCCc2cc(I)ccc2N1CCC1CC1 with a nitro.,ONc1ccc2c(c1)CCCC(=O)N2CCC1CC1 +SubComponent,Modify the molecule O=C1CCCc2cc(I)ccc2N1CCC1CC1 by substituting a halo with a nitro.,ONc1ccc2c(c1)CCCC(=O)N2CCC1CC1 DelComponent,Remove a benzene ring from the molecule CCc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)cc(=O)oc2c1.,CCc1ccc2c(C[NH+]3CCN(S(=O)(=O)Br)CC3)cc(=O)oc2c1 LogP,Optimize the molecule CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)CC1 to have a lower LogP value.,CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C(=O)[OH])CC4)cc3)cc2)CC1 MR,Please modify the molecule CCOC(=O)C(CCOc1c(F)cccc1F)[NH2+]C1CC1 to increase its MR value.,CCOC(=O)C(CCOc1ccccc1F)[NH2+]C1CC1 @@ -2901,8 +2901,8 @@ AtomNum,"There is a molecule consisting of 19 carbon atoms, 4 oxygen atoms, and BondNum,"The molecule consists of 12 single bonds, 3 rotatable bonds, and 12 aromatic bonds.",CC(C)c1nccc(N2CCN(c3cnccn3)C(C)C2)n1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 hydroxyl group, and 1 halo group.",COc1ccc(C(CCO)C(C)(C)[NH3+])c(Cl)c1OC AddComponent,Please add a benzene ring to the molecule CC(C[NH3+])N(C)S(=O)(=O)CC1CCCCC1.,CC(C[NH3+])N(C)S(=O)(=O)CC1CCCC(c2ccccc2)C1 -SubComponent,Modify the molecule nitrile by substituting a CC(=O)C(C#N)=CCC(C)C with a thiol.,CC(=O)C(S)=CCC(C)C -DelComponent,Remove a CCC(C)NC(=O)c1ccccc1SC(F)(F)F from the molecule halo.,CCC(C)NC(=O)c1ccccc1SC(F)F +SubComponent,Modify the molecule CC(=O)C(C#N)=CCC(C)C by substituting a nitrile with a thiol.,CC(=O)C(S)=CCC(C)C +DelComponent,Remove a halo from the molecule CCC(C)NC(=O)c1ccccc1SC(F)(F)F.,CCC(C)NC(=O)c1ccccc1SC(F)F LogP,Please modify the molecule O=C(CNCC(F)(F)F)NC1CCOC1 to decrease its LogP value.,N#CC(F)(F)CNCC(=O)NC1CCOC1 MR,Please optimize the molecule C[NH+](C)CCCCNC(=O)Nc1cc(F)ccc1C(=O)[O-] to have a higher MR value.,C[NH+](C)CCCCNC(=O)Nc1ccccc1C(=O)[O-] QED,Please modify the molecule O=c1[nH][nH]cc1C=Nc1cc(Cl)cc(Cl)c1 to decrease its QED value.,O=c1[nH][nH]cc1C=Nc1cc(S)cc(Cl)c1 @@ -2928,7 +2928,7 @@ AtomNum,"Please generate a molecule composed of 36 carbon atoms, 12 oxygen atoms BondNum,"The molecule has 14 single bonds, 1 double bond, and 1 rotatable bond.",CC1CN(C(=O)NC2CCC2)CCO1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 hydroxyl group, 1 amide group, and 2 halo groups.",Cc1cc(C(=O)N(CCO)CC[NH+]2CCOCC2)c(Cl)cc1F AddComponent,Please add a benzene ring to the molecule CC(C)(C)N(Cc1cccnc1S(=O)(=O)C1CCCC1)C(=O)[O-].,CC(C)(C)N(Cc1ccc(-c2ccccc2)nc1S(=O)(=O)C1CCCC1)C(=O)[O-] -SubComponent,Substitute a COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(=O)cc4C)cc3F)ccnc2cc1OCCC[NH+]1CCC(C)CC1 in the molecule halo with a hydroxyl.,COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(O)cc5Cl)c(=O)cc4C)cc3F)ccnc2cc1OCCC[NH+]1CCC(C)CC1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(O)cc5Cl)c(=O)cc4C)cc3F)ccnc2cc1OCCC[NH+]1CCC(C)CC1 DelComponent,Remove a benzene ring from the molecule CN(CCCNC(=O)Nc1ccc(CC[NH+]2CCOCC2)cc1)c1ccccc1.,CNCCCNC(=O)Nc1ccc(CC[NH+]2CCOCC2)cc1 LogP,Optimize the molecule CCCCCCNC(=O)c1cc(NN=Cc2ccncc2)nc2ccccc12 to have a lower LogP value.,CCCCCCc12ccccc1nc(NN=Cc1ccncc1)c-2 MR,Please modify the molecule CCCCCCc1ccc(-c2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccccc3Cl)cc2OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1 to decrease its MR value.,CCCCCCc1ccc(-c2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)cc2OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1 @@ -2938,7 +2938,7 @@ BondNum,"The molecule consists of 17 single bonds, 1 double bond, and 5 rotatabl FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, and 2 amide groups.",Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(N)=O)cc4C)[nH]c3c2)cc1C AddComponent,Add a benzene ring to the molecule CCN1CCCN(C(=O)C2CSCN2C(=O)c2ccc(Cl)cc2)CC1=O.,CCN1CCCN(C(=O)C2C(c3ccccc3)SCN2C(=O)c2ccc(Cl)cc2)CC1=O SubComponent,Please substitute a nitrile in the molecule N#COC(=O)OCc1ccccc1 with a thiol.,O=C(OS)OCc1ccccc1 -DelComponent,Remove a N#CCC1=CS(=O)(=O)c2c(Br)cccc21 from the molecule nitrile.,CC1=CS(=O)(=O)c2c(Br)cccc21 +DelComponent,Remove a nitrile from the molecule N#CCC1=CS(=O)(=O)c2c(Br)cccc21.,CC1=CS(=O)(=O)c2c(Br)cccc21 LogP,Optimize the molecule O=C(NNCc1c(F)cccc1F)C1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)OC1c1ccccc1 to have a lower LogP value.,O=C(NNCc1c(F)cccc1F)C1(Cc2cccc(O)c2)N=C(c2ccc(OCCCO)cc2)OC1c1ccccc1 MR,Please modify the molecule C[NH+]=C(NCCc1nc(-c2ccco2)n[nH]1)NCc1ccc(COCC(F)(F)F)cc1 to increase its MR value.,C[NH+]=C(NCCc1nc(-c2ccco2)n[nH]1)NCc1ccc(COCC(O)(F)F)cc1 QED,Modify the molecule CCc1cccc(CC)c1N(OC)C(=O)CO to have a lower QED value.,CCc1cccc(CC)c1N(OC)C(=O)CNO @@ -2955,8 +2955,8 @@ AtomNum,"The molecule contains 31 carbon atoms, 6 oxygen atoms, 2 nitrogen atoms BondNum,"There is a molecule composed of 14 single bonds, 3 double bonds, 5 rotatable bonds, and 18 aromatic bonds.",COc1ccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3ccc(C)cc3)c2=O)cc1 FunctionalGroup,"The molecule contains 2 benzene ring groups, and 1 amide group.",O=C(NCc1cccc(CN2CCCC2=O)c1)Nc1ccc(OC2CCCC2)cc1 AddComponent,Modify the molecule O=c1cc(C2CCCC2)[nH]c(CC2CCC[NH2+]2)n1 by adding a carboxyl.,O=C(O)C1CCC(c2cc(=O)nc(CC3CCC[NH2+]3)[nH]2)C1 -SubComponent,Modify the molecule halo by substituting a Nc1ccc(S(=O)(=O)NCc2cscn2)c(Br)c1 with a carboxyl.,Nc1ccc(S(=O)(=O)NCc2cscn2)c(C(=O)[OH])c1 -DelComponent,Remove a CC(C)NCC(C)S(=O)(=O)Nc1ccc(Cl)cc1Cl from the molecule halo.,CC(C)NCC(C)S(=O)(=O)Nc1ccc(Cl)cc1 +SubComponent,Modify the molecule Nc1ccc(S(=O)(=O)NCc2cscn2)c(Br)c1 by substituting a halo with a carboxyl.,Nc1ccc(S(=O)(=O)NCc2cscn2)c(C(=O)[OH])c1 +DelComponent,Remove a halo from the molecule CC(C)NCC(C)S(=O)(=O)Nc1ccc(Cl)cc1Cl.,CC(C)NCC(C)S(=O)(=O)Nc1ccc(Cl)cc1 LogP,Modify the molecule N#CC(=Cc1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(F)cc1 to decrease its LogP value.,O=C([O-])c1ccccc1C=C(O)S(=O)(=O)c1ccc(F)cc1 MR,Please modify the molecule C=CCn1c(SCC2CCCO2)nc2sc(-c3ccccc3)cc2c1=O to decrease its MR value.,C=CCn1c(SCC2CCCO2)nc2sccc2c1=O QED,Please optimize the molecule CC(C)c1nc(-c2ccccc2Cc2ccccc2)cc(-c2ccc(F)cc2)c1C=CP([O-])(O)=CC(=O)CC(=O)[O-] to have a higher QED value.,CC(C)c1nc(-c2ccccc2Cc2ccccc2)cc(-c2ccc(C#N)cc2)c1C=CP([O-])(O)=CC(=O)CC(=O)[O-] @@ -2964,7 +2964,7 @@ AtomNum,"Please generate a molecule consisting 12 carbon atoms, 1 oxygen atom, 2 BondNum,"There is a molecule consisting of 31 single bonds, 4 double bonds, 14 rotatable bonds, and 18 aromatic bonds.",CC1OC(OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C(OCc2ccccc2)C1OCc1ccccc1 FunctionalGroup,"Please generate a molecule consisting 3 benzene ring groups, 2 amide groups, and 3 halo groups.",O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1c(F)cccc1Cl AddComponent,Modify the molecule COc1ccc(CN(Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 by adding a nitrile.,COc1ccc(CN(Cc2cccc(C#N)c2)C(=O)NCc2ccc3c(c2)OCO3)cc1 -SubComponent,Modify the molecule halo by substituting a CC(CN=C=O)Oc1ccccc1F with a nitro.,CC(CN=C=O)Oc1ccccc1NO +SubComponent,Modify the molecule CC(CN=C=O)Oc1ccccc1F by substituting a halo with a nitro.,CC(CN=C=O)Oc1ccccc1NO DelComponent,Please remove a benzene ring from the molecule CC1(C(=O)C(CC2CCCC2)NC(=O)C(Cc2ccc(C(N)=O)cc2)NC(=O)CNC(=O)C[NH+]2CCOCC2)CO1.,CC1(C(=O)C(CC2CCCC2)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C[NH+]2CCOCC2)CO1 LogP,Modify the molecule CCOc1ccc(S(=O)(=O)N2CCCC(NC(=O)c3ccc(Br)o3)C2)cc1 to decrease its LogP value.,CCOc1ccc(S(=O)(=O)N2CCCC(NC(=O)c3ccc(O)o3)C2)cc1 MR,Modify the molecule CCCOc1ccc2c(c1)C(c1ccccc1)=NC(O)C2 to have a lower MR value.,CCCOc1ccc2c(c1)C=NC(O)C2 @@ -2973,7 +2973,7 @@ AtomNum,"There is a molecule with 15 carbon atoms, 1 oxygen atom, and 4 nitrogen BondNum,"There is a molecule composed of 16 single bonds, 2 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 FunctionalGroup,"The molecule has 1 amide group, and 1 sulfone group.",CCCN1CCN(C(=O)c2ccc(C)nc2)C2CS(=O)(=O)CC21 AddComponent,Please add a amine to the molecule CC(C1CC1)N(CC(F)(F)F)C(=O)c1cccc(N)c1Cl.,CC(N)(C1CC1)N(CC(F)(F)F)C(=O)c1cccc(N)c1Cl -SubComponent,Modify the molecule halo by substituting a CC(C)(C)OC(=O)[N-]S(=O)(=O)NCCSc1nsnc1C(NO)=[NH+]c1ccc(F)c(Br)c1 with a thiol.,CC(C)(C)OC(=O)[N-]S(=O)(=O)NCCSc1nsnc1C(NO)=[NH+]c1ccc(S)c(Br)c1 +SubComponent,Modify the molecule CC(C)(C)OC(=O)[N-]S(=O)(=O)NCCSc1nsnc1C(NO)=[NH+]c1ccc(F)c(Br)c1 by substituting a halo with a thiol.,CC(C)(C)OC(=O)[N-]S(=O)(=O)NCCSc1nsnc1C(NO)=[NH+]c1ccc(S)c(Br)c1 DelComponent,Modify the molecule CN1CCN(CC([NH3+])c2ccccc2)C1=O by removing a benzene ring.,CN1CCN(CC[NH3+])C1=O LogP,Modify the molecule O=C(Cc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CC[NH+](CC1CC1)C2C5 to have a lower LogP value.,O=C(CCl)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CC[NH+](CC1CC1)C2C5 MR,Please optimize the molecule CCCNC(=O)C(C)Nc1ncc(Br)cc1Cl to have a higher MR value.,CCCNC(=O)C(C)(Nc1ncc(Br)cc1Cl)c1ccccc1 @@ -2982,8 +2982,8 @@ AtomNum,"There is a molecule with 16 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"Please generate a molecule consisting 10 single bonds, 3 rotatable bonds, and 16 aromatic bonds.",CC([NH2+]C1c2ccccc2CC1O)c1c[nH]c2cc(F)ccc12 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 3 halo groups, and 1 nitrile group.",N#Cc1cc(Cl)ccc1Oc1cc(Cl)cc(Cl)c1 AddComponent,Modify the molecule Cc1cnc(C(=O)[O-])c2sccc12 by adding a hydroxyl.,Cc1cnc(C(=O)[O-])c2scc(O)c12 -SubComponent,Modify the molecule halo by substituting a Cc1cc(C2=NC(C)(CC=C(Cl)Cl)Cc3ccccc32)cnc1C with a aldehyde.,CC(=O)C(Cl)=CCC1(C)Cc2ccccc2C(c2cnc(C)c(C)c2)=N1 -DelComponent,Modify the molecule halo by removing a Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)Nc3ccccc3C)c(Cl)c2)CC1.,Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)Nc3ccccc3C)cc2)CC1 +SubComponent,Modify the molecule Cc1cc(C2=NC(C)(CC=C(Cl)Cl)Cc3ccccc32)cnc1C by substituting a halo with a aldehyde.,CC(=O)C(Cl)=CCC1(C)Cc2ccccc2C(c2cnc(C)c(C)c2)=N1 +DelComponent,Modify the molecule Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)Nc3ccccc3C)c(Cl)c2)CC1 by removing a halo.,Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)Nc3ccccc3C)cc2)CC1 LogP,Please optimize the molecule O=C([O-])Cc1ccc2scc(Br)c2c1CO to have a lower LogP value.,O=C([O-])C(O)c1ccc2scc(Br)c2c1CO MR,Please modify the molecule CCCCCCCc1ccc(C2CCC(CCCCC)OC2)cc1 to increase its MR value.,CCCCCCCc1ccc(C2CCC(CCCC(C)O)OC2)cc1 QED,Please modify the molecule C=CCNC(=O)C(C)Nc1ccc(C)cc1C to decrease its QED value.,C=CCNC(=O)C(C)Nc1ccc(CCC=O)cc1C @@ -2991,7 +2991,7 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 2 oxygen atoms, and 3 BondNum,"The molecule is composed of 9 single bonds, 1 triple bond, 3 rotatable bonds, and 11 aromatic bonds.",CC(Nc1ccc(C#N)cc1C(F)(F)F)c1cccs1 FunctionalGroup,"There is a molecule with 1 amide group, 1 amine group, and 1 nitrile group.",Cc1c(C#N)c(N)n(C2CCC(=O)N(C)C2)c1C AddComponent,Add a hydroxyl to the molecule CCC(C)C(O)CNC(=O)c1ccccc1-n1cccn1.,CCC(C)C(O)CNC(=O)c1ccccc1-n1ccc(O)n1 -SubComponent,Modify the molecule halo by substituting a C[NH+](C)CCCNc1cc[nH+]c(C(=O)Nc2cccc(Cl)c2)c1 with a hydroxyl.,C[NH+](C)CCCNc1cc[nH+]c(C(=O)Nc2cccc(O)c2)c1 +SubComponent,Modify the molecule C[NH+](C)CCCNc1cc[nH+]c(C(=O)Nc2cccc(Cl)c2)c1 by substituting a halo with a hydroxyl.,C[NH+](C)CCCNc1cc[nH+]c(C(=O)Nc2cccc(O)c2)c1 DelComponent,Please remove a amine from the molecule CNS(=O)(=O)CCNC1COc2cc(O)ccc21.,CS(=O)(=O)CCNC1COc2cc(O)ccc21 LogP,Modify the molecule CC(CO)CC(C(=O)OC(C)C)C(=O)OC(C)C to have a higher LogP value.,CC(CC(=O)[OH])CC(C(=O)OC(C)C)C(=O)OC(C)C MR,Please optimize the molecule O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCOCC2(CCC2)C1 to have a lower MR value.,O=C1C2CC3(CCC3)COCC2CN1c1ccc2c(c1)OCCO2 @@ -3000,8 +3000,8 @@ AtomNum,"There is a molecule composed of 21 carbon atoms, 1 oxygen atom, 4 nitro BondNum,"There is a molecule composed of 9 single bonds, 1 double bond, 3 rotatable bonds, and 5 aromatic bonds.",[NH3+]C(Cc1[nH+]cc2n1CCN2)C(=O)[O-] FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amine group, and 1 sulfide group.",COc1cccc(Cc2nc(N)cs2)c1 AddComponent,Modify the molecule O=C(NCc1cccc(-c2cc(F)c([O-])c(F)c2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1 by adding a benzene ring.,O=C(NCc1cccc(-c2cc(F)c([O-])c(F)c2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1-c1ccccc1 -SubComponent,Substitute a COc1ccc(C)c2c1NC(C#N)C2 in the molecule nitrile with a nitro.,COc1ccc(C)c2c1NC(NO)C2 -DelComponent,Modify the molecule amine by removing a CCOC(=O)Nc1cc(NC(C)C(=O)CN(C)c2ccc(OC)cc2)c([N+](=O)[O-])c(N)n1.,CCOC(=O)Nc1cc(C(C)C(=O)CN(C)c2ccc(OC)cc2)c([N+](=O)[O-])c(N)n1 +SubComponent,Substitute a nitrile in the molecule with a nitro.,COc1ccc(C)c2c1NC(NO)C2 +DelComponent,Modify the molecule CCOC(=O)Nc1cc(NC(C)C(=O)CN(C)c2ccc(OC)cc2)c([N+](=O)[O-])c(N)n1 by removing a amine.,CCOC(=O)Nc1cc(C(C)C(=O)CN(C)c2ccc(OC)cc2)c([N+](=O)[O-])c(N)n1 LogP,Please modify the molecule CC(C)c1ccccc1Oc1cccnc1C(N)=[NH2+] to decrease its LogP value.,CC(C)c1ccc(O)cc1Oc1cccnc1C(N)=[NH2+] MR,Please optimize the molecule Cc1cc([N+](=O)[O-])ccc1N1CCC(CCO)C1 to have a higher MR value.,Cc1cc([SH]=O)ccc1N1CCC(CCO)C1 QED,Please optimize the molecule CCC(=O)N1CCC(NC(NCCCC[NH+]2CCOCC2)=[NH+]C)C1 to have a higher QED value.,C[NH+]=C(NCCCC[NH+]1CCOCC1)NC1CC(C)C1 @@ -3010,7 +3010,7 @@ BondNum,"There is a molecule with 8 single bonds, 1 double bond, 5 rotatable bon FunctionalGroup,"The molecule has 2 thioether groups, and 1 sulfide group.",O=C([O-])C1C[NH2+]C2CCSCC2C1 AddComponent,Please add a benzene ring to the molecule CNc1nc(Nc2ccc(F)c(C)c2)c2cc(C)sc2n1.,CNc1nc(Nc2cc(C)c(F)c(-c3ccccc3)c2)c2cc(C)sc2n1 SubComponent,Substitute a halo in the molecule O=C(Nc1ccc(Cl)cn1)C1CCCc2ccccc21 with a nitro.,ONc1ccc(NC(=O)C2CCCc3ccccc32)nc1 -DelComponent,Please remove a COC(C)CN(C)c1c(N)c[nH+]c2sc(C)nc12 from the molecule amine.,COC(C)CN(C)c1cc[nH+]c2sc(C)nc12 +DelComponent,Please remove a amine from the molecule COC(C)CN(C)c1c(N)c[nH+]c2sc(C)nc12.,COC(C)CN(C)c1cc[nH+]c2sc(C)nc12 LogP,Please optimize the molecule Cc1cc(C(=O)Nc2ccccc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2c(C)cccc2C(=O)Nc2ccc(F)c(F)c2)CC1 to have a higher LogP value.,Cc1cc(C(=O)Nc2ccccc2S)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2c(C)cccc2C(=O)Nc2ccc(F)c(F)c2)CC1 MR,Please modify the molecule O=C(SCC1OC(O)C(SC(=O)c2ccccc2)C(SC(=O)c2ccccc2)C1SC(=O)c1ccccc1)c1ccccc1 to decrease its MR value.,O=C(SCC1OCC(SC(=O)c2ccccc2)C(SC(=O)c2ccccc2)C1SC(=O)c1ccccc1)c1ccccc1 QED,Optimize the molecule Cc1ccc(C[NH2+]C(C)c2ccc(O)cc2F)o1 to have a lower QED value.,Cc1ccc(C[NH2+]C(C)c2ccc(O)cc2)o1 @@ -3019,7 +3019,7 @@ BondNum,"Please generate a molecule with 15 single bonds, 9 rotatable bonds, and FunctionalGroup,"The molecule contains 1 hydroxyl group, 2 amide groups, and 1 sulfide group.",CC(O)C(C(=O)N1CCOCC1)N(C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C)sc1C(=O)[O-] AddComponent,Modify the molecule COc1ccc(N2CCN(C([NH+]=C(C)Nc3ccccc3C)=[NH+]CCC(C)C)CC2(C)C)cc1 by adding a hydroxyl.,COc1ccc(N2C(O)CN(C([NH+]=C(C)Nc3ccccc3C)=[NH+]CCC(C)C)CC2(C)C)cc1 SubComponent,Modify the molecule CCOc1ccc(CCNC(=O)c2cc(Cl)ccc2NC(=O)C2=C(C)OCCS2)cc1 by substituting a halo with a carboxyl.,CCOc1ccc(CCNC(=O)c2cc(C(=O)[OH])ccc2NC(=O)C2=C(C)OCCS2)cc1 -DelComponent,Modify the molecule benzene ring by removing a CC1CCCN(S(=O)(=O)CCCc2ccccc2)C1.,CCCS(=O)(=O)N1CCCC(C)C1 +DelComponent,Modify the molecule CC1CCCN(S(=O)(=O)CCCc2ccccc2)C1 by removing a benzene ring.,CCCS(=O)(=O)N1CCCC(C)C1 LogP,Optimize the molecule COc1cccc(NC(=O)CSc2ccccc2C(=O)OCCOc2ccccc2Cl)c1 to have a lower LogP value.,COc1cccc(NC(=O)CSc2ccccc2C(=O)OCCOc2ccccc2C(=O)[OH])c1 MR,Modify the molecule CC=C(C=CCC(F)F)Cc1ncccc1-c1cccc2ccnn12 to increase its MR value.,CC=C(C=CCC(F)NO)Cc1ncccc1-c1cccc2ccnn12 QED,Modify the molecule CC[NH2+]CC(C)(C)COCc1ccccc1Cl to have a lower QED value.,CC[NH2+]CC(C)(C)COCc1ccccc1O @@ -3036,7 +3036,7 @@ AtomNum,"The molecule contains 18 carbon atoms, 4 oxygen atoms, 2 nitrogen atoms BondNum,"The molecule is composed of 12 single bonds, and 3 rotatable bonds.",C[NH2+]C1(CN)CCCCC1OC FunctionalGroup,Please generate a molecule consisting and 1 amide group.,O=C1NC2(CCOCC2)C(=O)N1C1CCCOc2ccccc21 AddComponent,Modify the molecule Nc1cccc(SC2SCC(O)C(O)C2O)c1 by adding a amine.,Nc1cccc(SC2SC(N)C(O)C(O)C2O)c1 -SubComponent,Modify the molecule halo by substituting a O=C(Nc1ccncc1F)NC1CCCCC1 with a nitro.,ONc1cnccc1NC(=O)NC1CCCCC1 +SubComponent,Modify the molecule O=C(Nc1ccncc1F)NC1CCCCC1 by substituting a halo with a nitro.,ONc1cnccc1NC(=O)NC1CCCCC1 DelComponent,Please remove a nitrile from the molecule CCC(C)(C)NC(=O)NC1c2cc(C#N)ccc2OC(COC)(COC)C1O.,CCC(C)(C)NC(=O)NC1c2ccccc2OC(COC)(COC)C1O LogP,Modify the molecule CC[NH2+]C(C)CC(=O)Cc1c(Br)c(CC)nn1C to decrease its LogP value.,CC[NH2+]C(C)CC(=O)Cc1cc(CC)nn1C MR,Modify the molecule Cc1c(C(=O)N(CCO)C2CC2)cnn1-c1ccccc1F to increase its MR value.,CC(=O)c1ccccc1-n1ncc(C(=O)N(CCO)C2CC2)c1C @@ -3045,7 +3045,7 @@ AtomNum,"Please generate a molecule composed of 32 carbon atoms, and 2 oxygen at BondNum,"There is a molecule with 9 single bonds, 1 double bond, 1 rotatable bond, and 11 aromatic bonds.",Nc1ccc(N2CCNC(=O)CC2)c2ncccc12 FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 hydroxyl group.",C[NH2+]CC(O)c1ccc(N2CCOCC2)cc1 AddComponent,Add a hydroxyl to the molecule O=C(OCc1ccccc1)OC1[NH2+]CC2CCCC21.,O=C(OCc1ccccc1O)OC1[NH2+]CC2CCCC21 -SubComponent,Modify the molecule halo by substituting a CCOC(=O)C1=C(NC(=O)c2ccccc2)SC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O with a thiol.,CCOC(=O)C1=C(NC(=O)c2ccccc2)SC(=Cc2cc(S)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O +SubComponent,Modify the molecule CCOC(=O)C1=C(NC(=O)c2ccccc2)SC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O by substituting a halo with a thiol.,CCOC(=O)C1=C(NC(=O)c2ccccc2)SC(=Cc2cc(S)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O DelComponent,Remove a benzene ring from the molecule C=CCC(C(C)=CN(C(=O)OC(C)(C)C)c1ccc(OC)cc1)c1ccccc1.,C=CCCC(C)=CN(C(=O)OC(C)(C)C)c1ccc(OC)cc1 LogP,Modify the molecule CC[NH2+]C(c1cc(Br)ccc1OC)c1sccc1OC to decrease its LogP value.,CC[NH2+]C(c1cc(Br)ccc1OC)c1sccc1OCO MR,Modify the molecule CCc1cc(=O)c2cc(NC(=O)C3CCCC(F)(F)C3)ccc2[nH]1 to have a higher MR value.,CC(=O)C1(F)CCCC(C(=O)Nc2ccc3[nH]c(CC)cc(=O)c3c2)C1 @@ -3054,7 +3054,7 @@ AtomNum,"The molecule consists of 23 carbon atoms, 4 oxygen atoms, and 2 nitroge BondNum,"Please generate a molecule consisting 18 single bonds, 1 double bond, 9 rotatable bonds, and 10 aromatic bonds.",CCN(CC)c1ccc2nnc(CCC(=O)NCC[NH+]3CCOCC3)n2n1 FunctionalGroup,"The molecule has 1 ketone group, and 1 ester group.",CCCC(C(=O)OCC)C(=O)c1ccc2nccnc2c1 AddComponent,Add a benzene ring to the molecule COc1cccc(C(=O)[O-])c1C[NH+](C)C.,COc1cccc(C(=O)[O-])c1C[NH+](C)Cc1ccccc1 -SubComponent,Modify the molecule halo by substituting a C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2I)c1=O with a nitro.,C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2NO)c1=O +SubComponent,Modify the molecule C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2I)c1=O by substituting a halo with a nitro.,C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2NO)c1=O DelComponent,Remove a benzene ring from the molecule CCCc1nc([O-])c(-c2ccc(C)cc2)c(=O)[nH]1.,CCCc1nc([O-])c(C)c(=O)[nH]1 LogP,Please modify the molecule c1ccc(-c2cc3c(cc2-c2ccccc2)C(N(c2ccccc2)c2ccccc2)c2ccccc2C3N(c2ccccc2)c2ccccc2)cc1 to decrease its LogP value.,c1ccc(NC2c3ccccc3C(N(c3ccccc3)c3ccccc3)c3cc(-c4ccccc4)c(-c4ccccc4)cc32)cc1 MR,Please modify the molecule N#CCCCCSc1nnc(-c2ccccc2Cl)n1C1CCCC1 to increase its MR value.,N#CCCCCSc1nnc(-c2ccccc2C(=O)[OH])n1C1CCCC1 @@ -3063,8 +3063,8 @@ AtomNum,"Please generate a molecule composed of 13 carbon atoms, 3 nitrogen atom BondNum,"Please generate a molecule composed of 19 single bonds, 1 double bond, and 7 rotatable bonds.",CC(C)C[NH2+]CC1CCC[NH+](CC(=O)NC2CC2)C1 FunctionalGroup,"Please generate a molecule consisting 2 ketone groups, and 2 amide groups.",CCCCCC(NC(=O)C(NC(=O)NC(C(C)=O)C(C)C)C(C)C)C(=O)NC(C=CC(C)=O)C(C)C AddComponent,Modify the molecule Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2ccc(-c3ccccc3)cc2)c[n+]1C by adding a benzene ring.,Cc1cc(F)ccc1-c1c(-c2ccc(F)c(-c3ccccc3)c2)nc(-c2ccc(-c3ccccc3)cc2)c[n+]1C -SubComponent,Please substitute a C[NH+]1CCC(c2ccccc2C(=O)C#N)C1 in the molecule nitrile with a aldehyde.,CC(=O)C(=O)c1ccccc1C1CC[NH+](C)C1 -DelComponent,Remove a CC1CN(C(=O)CNc2ccc(Cl)c(C(N)=O)c2)CCO1 from the molecule amine.,CC1CN(C(=O)Cc2ccc(Cl)c(C(N)=O)c2)CCO1 +SubComponent,Please substitute a nitrile in the molecule C[NH+]1CCC(c2ccccc2C(=O)C#N)C1 with a aldehyde.,CC(=O)C(=O)c1ccccc1C1CC[NH+](C)C1 +DelComponent,Remove a amine from the molecule CC1CN(C(=O)CNc2ccc(Cl)c(C(N)=O)c2)CCO1.,CC1CN(C(=O)Cc2ccc(Cl)c(C(N)=O)c2)CCO1 LogP,Optimize the molecule CC(C)(C)OC(=O)NC1CCCCN1c1ncc(C(F)(F)F)cc1Cl to have a lower LogP value.,CC(C)(C)OC(=O)NC1CCCCN1c1ncc(C(F)F)cc1Cl MR,Please modify the molecule CCCC[NH2+]C(C(C)C)C(O)c1ccc(Cl)c(C)c1 to increase its MR value.,CCCC[NH2+]C(C(C)C)C(O)c1ccc(S)c(C)c1 QED,Modify the molecule CN(C)C(=O)c1cc(Cl)cc(CC[NH+]2CCC(Cc3cc(F)ccc3Br)CC2)c1 to increase its QED value.,CN(C)C(=O)C(Cl)C[NH+]1CCC(Cc2cc(F)ccc2Br)CC1 @@ -3072,7 +3072,7 @@ AtomNum,"There is a molecule consisting of 15 carbon atoms, and 1 nitrogen atom. BondNum,"The molecule is composed of 16 single bonds, 1 double bond, 5 rotatable bonds, and 12 aromatic bonds.",CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCCCC2)c(F)c1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 2 amide groups, and 1 halo group.",Cc1cc(NC(=O)C2CCN(C)C(=O)C2)n(-c2ccccc2F)n1 AddComponent,Add a hydroxyl to the molecule COc1cccc(CN2CC3(CCN(C(=O)c4ccc(N)nc4)CC3)CC2=O)c1.,COc1ccc(O)c(CN2CC3(CCN(C(=O)c4ccc(N)nc4)CC3)CC2=O)c1 -SubComponent,Substitute a C[NH+](CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1ccc(Br)cn1 in the molecule halo with a nitro.,C[NH+](CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1ccc(NO)cn1 +SubComponent,Substitute a halo in the molecule with a nitro.,C[NH+](CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1ccc(NO)cn1 DelComponent,Remove a hydroxyl from the molecule COCC1C(O)C(C)C=C(C)CC12OC(C)CC(C)O2.,COCC1CC(C)C=C(C)CC12OC(C)CC(C)O2 LogP,Modify the molecule CC(NC(=O)NC1CCC[NH2+]C1)C1CCCCC1 to have a lower LogP value.,CC(NC(=O)NC1C[NH2+]CCC1C(=O)O)C1CCCCC1 MR,Modify the molecule COc1ccccc1NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl to have a lower MR value.,COc1ccccc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1 @@ -3081,7 +3081,7 @@ AtomNum,"There is a molecule consisting of 24 carbon atoms, 5 oxygen atoms, 3 ni BondNum,"The molecule consists of 19 single bonds, 3 double bonds, 5 rotatable bonds, and 5 aromatic bonds.",CC(C)(C(=O)NC1CCCN(S(=O)(=O)c2cccs2)C1)C1CCCC1 FunctionalGroup,"There is a molecule consisting of 4 benzene ring groups, 1 ketone group, 1 ester group, and 2 amine groups.",CCCc1ccc(-c2ccc(C(=O)C=Cc3ccc(OCCCCCOC(=O)c4cc(N)cc(N)c4)cc3)cc2)cc1 AddComponent,Add a hydroxyl to the molecule CC(C(=O)C(CC1CC[NH2+]CC1)C(O)c1ccccc1)c1ccccc1.,CC(C(=O)C(CC1CC[NH2+]CC1)C(O)c1cccc(O)c1)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(C(=O)Nc2c(F)cccc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(NC(=O)c3ccccc3F)ccc2F)CC1 with a thiol.,Cc1cc(C(=O)Nc2c(F)cccc2S)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(NC(=O)c3ccccc3F)ccc2F)CC1 +SubComponent,Modify the molecule Cc1cc(C(=O)Nc2c(F)cccc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(NC(=O)c3ccccc3F)ccc2F)CC1 by substituting a halo with a thiol.,Cc1cc(C(=O)Nc2c(F)cccc2S)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(NC(=O)c3ccccc3F)ccc2F)CC1 DelComponent,Please remove a benzene ring from the molecule COc1cc(C=CC2OCCO2)ccc1OCc1nc(-c2ccccc2)oc1C.,COc1cc(C=CC2OCCO2)ccc1OCc1ncoc1C LogP,Modify the molecule O=C(c1ccc(F)cc1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccco1)C1CC1 to decrease its LogP value.,O=C(CN(C(=O)c1ccc(F)cc1)C1(O)CC1)N1c2ccccc2-n2cccc2C1c1ccco1 MR,Modify the molecule CC(C)Nc1ncc2c(n1)N(C1CCC(O)(C(=O)[O-])CC1)C(Nc1c(F)cc(F)cc1F)N2 to have a higher MR value.,CC(C)Nc1ncc2c(n1)N(C1CCC(O)(C(=O)[O-])CC1)C(Nc1c(F)cc(F)cc1NO)N2 @@ -3099,8 +3099,8 @@ AtomNum,"The molecule has 18 carbon atoms, 1 oxygen atom, and 1 nitrogen atom.", BondNum,"The molecule has 28 single bonds, 2 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",CCOC(=O)C[NH+]1CCOCCOCC[NH+](CC(=O)OCC)Cc2ccccc2OCCOc2ccccc2C1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 nitro group, 2 halo groups, and 1 sulfide group.",CC(C)n1nnnc1Sc1ccc([N+](=O)[O-])c(OC(F)F)c1 AddComponent,Add a carboxyl to the molecule CC(C)C1(OC(=O)C23CC4CC(CC(C4)C2)C3)CC2CCC1C2.,CC(C)(C(=O)O)C1(OC(=O)C23CC4CC(CC(C4)C2)C3)CC2CCC1C2 -SubComponent,Please substitute a CN(CC1(CO)CC1)C(=O)NC1CCC2CCCC2C1 in the molecule hydroxyl with a carboxyl.,CN(CC1(CC(=O)[OH])CC1)C(=O)NC1CCC2CCCC2C1 -DelComponent,Please remove a O=S(=O)(Nc1cc(F)cc(Cl)c1)c1cc(F)ccc1CO from the molecule halo.,O=S(=O)(Nc1cccc(Cl)c1)c1cc(F)ccc1CO +SubComponent,Please substitute a hydroxyl in the molecule CN(CC1(CO)CC1)C(=O)NC1CCC2CCCC2C1 with a carboxyl.,CN(CC1(CC(=O)[OH])CC1)C(=O)NC1CCC2CCCC2C1 +DelComponent,Please remove a halo from the molecule O=S(=O)(Nc1cc(F)cc(Cl)c1)c1cc(F)ccc1CO.,O=S(=O)(Nc1cccc(Cl)c1)c1cc(F)ccc1CO LogP,Optimize the molecule CC[NH2+]CCc1nnc(C2CCC(F)(F)CC2)s1 to have a lower LogP value.,CC[NH2+]CC(C(=O)O)c1nnc(C2CCC(F)(F)CC2)s1 MR,Please optimize the molecule CC=C(C)c1c(-c2ccccc2)ncn1C1CCC[NH2+]C1 to have a lower MR value.,CC=C(C)c1cncn1C1CCC[NH2+]C1 QED,Modify the molecule [NH3+]C(COC1(C(=O)[O-])CCCCCC1)Cc1ccccc1 to decrease its QED value.,CC([NH3+])COC1(C(=O)[O-])CCCCCC1 @@ -3108,8 +3108,8 @@ AtomNum,"The molecule consists of 27 carbon atoms, 4 oxygen atoms, 1 nitrogen at BondNum,"There is a molecule consisting of 11 single bonds, 3 rotatable bonds, and 11 aromatic bonds.",COc1cccc(N2CCn3ccnc3C2)c1C(C)[NH3+] FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, and 1 amide group.",Cc1cccc(OCC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)c1 AddComponent,Add a hydroxyl to the molecule CCC(=O)Nc1ccc(S(=O)(=O)NCCC(O)c2cccc3ccccc23)c(C)c1.,CCC(=O)Nc1ccc(S(=O)(=O)NCC(O)C(O)c2cccc3ccccc23)c(C)c1 -SubComponent,Modify the molecule halo by substituting a CCc1nc(CC(N)=O)nn1-c1ccc(Cl)c(Cl)c1 with a hydroxyl.,CCc1nc(CC(N)=O)nn1-c1ccc(O)c(Cl)c1 -DelComponent,Modify the molecule benzene ring by removing a CCN(CC)c1ccc(C=C2Oc3c4c(cc(C)c3C2=O)OC[NH+](CCCc2ccccc2)C4)cc1.,CCC[NH+]1COc2cc(C)c3c(c2C1)OC(=Cc1ccc(N(CC)CC)cc1)C3=O +SubComponent,Modify the molecule CCc1nc(CC(N)=O)nn1-c1ccc(Cl)c(Cl)c1 by substituting a halo with a hydroxyl.,CCc1nc(CC(N)=O)nn1-c1ccc(O)c(Cl)c1 +DelComponent,Modify the molecule CCN(CC)c1ccc(C=C2Oc3c4c(cc(C)c3C2=O)OC[NH+](CCCc2ccccc2)C4)cc1 by removing a benzene ring.,CCC[NH+]1COc2cc(C)c3c(c2C1)OC(=Cc1ccc(N(CC)CC)cc1)C3=O LogP,Optimize the molecule CCC(C#N)(CCCOC1CC(C)OC(C)C1)NC to have a higher LogP value.,CCC(C#N)(CCCOC1CC(C)OC(Cc2ccccc2)C1)NC MR,Please optimize the molecule COc1ccc(NC(=O)c2cc(N(C)c3ccccc3)cc[nH+]2)cc1OC to have a lower MR value.,CON(OC)C(=O)c1cc(N(C)c2ccccc2)cc[nH+]1 QED,Optimize the molecule CCC[NH2+]CC(C)(C)C[NH+](C)C1CCOC1C to have a higher QED value.,CCC[NH2+]CC(C)(C)C[NH+](Cc1ccccc1)C1CCOC1C @@ -3117,8 +3117,8 @@ AtomNum,"There is a molecule consisting of 25 carbon atoms, 2 oxygen atoms, and BondNum,"There is a molecule composed of 12 single bonds, 1 rotatable bond, and 22 aromatic bonds.",Cc1cc2nc3n(c2cc1C)C(C)(c1ccc2c(c1)OCO2)Nc1ccccc1-3 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 amide group.",CC1CCC(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2C(C)C)CC1 AddComponent,Please add a benzene ring to the molecule CCCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21.,CCCNC(=O)CN1C(=O)COc2ccc(C(=O)C(Oc3cccc(F)c3)c3ccccc3)cc21 -SubComponent,Modify the molecule halo by substituting a Nc1nc(CSc2ccc(Cl)cn2)nc2sc3c(c12)CCCC3 with a carboxyl.,Nc1nc(CSc2ccc(C(=O)[OH])cn2)nc2sc3c(c12)CCCC3 -DelComponent,Modify the molecule halo by removing a O=C(Cc1cccc(CC(=O)OCc2ccccc2)c1I)OCc1ccccc1.,O=C(Cc1cccc(CC(=O)OCc2ccccc2)c1)OCc1ccccc1 +SubComponent,Modify the molecule Nc1nc(CSc2ccc(Cl)cn2)nc2sc3c(c12)CCCC3 by substituting a halo with a carboxyl.,Nc1nc(CSc2ccc(C(=O)[OH])cn2)nc2sc3c(c12)CCCC3 +DelComponent,Modify the molecule O=C(Cc1cccc(CC(=O)OCc2ccccc2)c1I)OCc1ccccc1 by removing a halo.,O=C(Cc1cccc(CC(=O)OCc2ccccc2)c1)OCc1ccccc1 LogP,Modify the molecule O=c1oc2ccc(Br)cc2cc1CSc1ncc[nH]1 to decrease its LogP value.,O=C([OH])c1ccc2oc(=O)c(CSc3ncc[nH]3)cc2c1 MR,Optimize the molecule COC(=O)C(NCc1ccc(F)cc1)[N+](=O)[O-] to have a higher MR value.,COC(=O)C(NCc1ccc(S)cc1)[N+](=O)[O-] QED,Please optimize the molecule COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3F)c2cc1C(N)=O to have a lower QED value.,COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3NO)c2cc1C(N)=O @@ -3126,7 +3126,7 @@ AtomNum,"There is a molecule with 24 carbon atoms, 2 oxygen atoms, 5 nitrogen at BondNum,"Please generate a molecule with 20 single bonds, 4 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",O=C(Nc1cccc(Cl)c1Cl)C1[NH2+]C(CN2CCOCC2)=C2C=CC=CN21 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 ketone group.",CCC(=O)c1ccc(-n2nnnc2C(C)C)cc1 AddComponent,Add a benzene ring to the molecule c1nn(C2CCOCC2)c2c1C[NH2+]C2.,c1ccc(C2CC(n3ncc4c3C[NH2+]C4)CCO2)cc1 -SubComponent,Please substitute a CCCCc1ccc(N=Cc2ccc3c(ccn3Cc3cccc(F)c3)c2)cc1 in the molecule halo with a carboxyl.,CCCCc1ccc(N=Cc2ccc3c(ccn3Cc3cccc(C(=O)[OH])c3)c2)cc1 +SubComponent,Please substitute a halo in the molecule CCCCc1ccc(N=Cc2ccc3c(ccn3Cc3cccc(F)c3)c2)cc1 with a carboxyl.,CCCCc1ccc(N=Cc2ccc3c(ccn3Cc3cccc(C(=O)[OH])c3)c2)cc1 DelComponent,Modify the molecule CSCCC([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)[O-])c1ccccc1 by removing a hydroxyl.,CSCCC([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(O)C(O)CC(=O)NC(CC(=O)[O-])c1ccccc1 LogP,Modify the molecule CC(C)n1c(CO)nnc1C1Cc2ccccc2C1 to have a higher LogP value.,Cc1nnc(C2Cc3ccccc3C2)n1C(C)C MR,Please modify the molecule CC(C)[NH+]1CCCC1Cc1nc(C2CCC[NH2+]2)no1 to increase its MR value.,CC(Cc1ccccc1)[NH+]1CCCC1Cc1nc(C2CCC[NH2+]2)no1 @@ -3135,7 +3135,7 @@ AtomNum,"There is a molecule with 11 carbon atoms, and 4 nitrogen atoms.",CC1CCN BondNum,"There is a molecule composed of 31 single bonds, 10 double bonds, 4 rotatable bonds, and 10 aromatic bonds.",CCC1=C(C)C(=O)NC1=Cc1[nH]c2c(c1C)C(C)CC(=O)OCCOC(=O)CC(C)c1c(C)c(=CC3=NC(=O)C(C)=C3CC)[nH]c1=C2 FunctionalGroup,"The molecule has 1 benzene ring group, and 1 halo group.",COc1c(Br)cc(C2CC(C[NH3+])C[NH+]2C)c(C)c1OC AddComponent,Add a benzene ring to the molecule COc1c(C(=O)C(=NNc2ccc(C(=O)[O-])cc2)C(C)=O)c(O)cc2occc12.,COc1c(C(=O)C(=NNc2ccc(C(=O)[O-])c(-c3ccccc3)c2)C(C)=O)c(O)cc2occc12 -SubComponent,Please substitute a O=C([O-])CC1SC(N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)=[NH+]C1=O in the molecule halo with a nitro.,ONc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C2=[NH+]C(=O)C(CC(=O)[O-])S2)cc1 +SubComponent,Please substitute a halo in the molecule O=C([O-])CC1SC(N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)=[NH+]C1=O with a nitro.,ONc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C2=[NH+]C(=O)C(CC(=O)[O-])S2)cc1 DelComponent,Please remove a amide from the molecule Cc1cccc(C(=O)NC2(C(=O)[O-])CCOCC2)c1F.,Cc1ccc-c1(F)C1(C(=O)[O-])CCOCC1 LogP,Modify the molecule Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2c(C3CC3)c(N3CC[NH2+]CC3)ccc2c1 to decrease its LogP value.,NN(C(=O)c1ccc2c(C3CC3)c(N3CC[NH2+]CC3)ccc2c1)c1cccs1 MR,Please optimize the molecule CCC(C)c1ccc(S(=O)(=O)NC(C)(C)C(=O)[O-])cc1 to have a lower MR value.,CCC(C)S(=O)(=O)NC(C)(C)C(=O)[O-] @@ -3153,8 +3153,8 @@ AtomNum,"There is a molecule composed of 21 carbon atoms, 1 oxygen atom, 3 nitro BondNum,"The molecule contains 5 single bonds, 2 rotatable bonds, and 10 aromatic bonds.",Oc1cc(OC(F)F)c2nc[nH]c2c1 FunctionalGroup,"The molecule has 3 benzene ring groups, and 1 amine group.",CN1C(c2ccccc2)=[NH+]C(c2ccccc2)(c2ccccc2)c2ccccc21 AddComponent,Modify the molecule CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc3ccccc23)cc1 by adding a carboxyl.,CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C(=O)O)c3ccccc23)cc1 -SubComponent,Modify the molecule halo by substituting a COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 with a hydroxyl.,COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(O)cc3)CC2)cc1 -DelComponent,Modify the molecule halo by removing a COc1cnn(C(C)C)c1C([NH3+])c1ncccc1Br.,COc1cnn(C(C)C)c1C([NH3+])c1ccccn1 +SubComponent,Modify the molecule COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 by substituting a halo with a hydroxyl.,COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(O)cc3)CC2)cc1 +DelComponent,Modify the molecule COc1cnn(C(C)C)c1C([NH3+])c1ncccc1Br by removing a halo.,COc1cnn(C(C)C)c1C([NH3+])c1ccccn1 LogP,Modify the molecule CC(=O)NCCC1CCCN(S(=O)(=O)c2cc(C)cc(C(=O)[O-])c2F)C1 to have a lower LogP value.,CC(=O)NCCC1CCC(O)N(S(=O)(=O)c2cc(C)cc(C(=O)[O-])c2F)C1 MR,Optimize the molecule CCC(NC(=O)N1CCCC(C(C)O)C1)C1CCCO1 to have a higher MR value.,CCC(NC(=O)N1CCCC(C(C)C#N)C1)C1CCCO1 QED,Modify the molecule COC(=O)C(c1ccccc1F)[NH+]1CCCC(Cc2[nH+]ccn2C)C1 to decrease its QED value.,COC(=O)C(F)[NH+]1CCCC(Cc2[nH+]ccn2C)C1 @@ -3163,7 +3163,7 @@ BondNum,"The molecule is composed of 10 single bonds, 3 double bonds, 5 rotatabl FunctionalGroup,Please generate a molecule composed of and 4 amide groups.,CC(C)CC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] AddComponent,Please add a hydroxyl to the molecule Cc1cccc(C)c1OCOc1c(C)cccc1C.,Cc1cccc(C)c1OCOc1c(C)cc(O)cc1C SubComponent,Please substitute a halo in the molecule Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(N)=O)ccc4Cl)CC3)c2)cc1F with a carboxyl.,Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(N)=O)ccc4C(=O)[OH])CC3)c2)cc1F -DelComponent,Please remove a CC(O)C(NC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)nc1)C(N)=O from the molecule hydroxyl.,CCC(NC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)nc1)C(N)=O +DelComponent,Please remove a hydroxyl from the molecule CC(O)C(NC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)nc1)C(N)=O.,CCC(NC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)nc1)C(N)=O LogP,Please optimize the molecule Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4cc(-c5ccccc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7c(C)cc(C)cc7C)cc65)cc4C#N)c3c2)c(C)c1 to have a lower LogP value.,Cc1cc(C)c(-c2ccc3c4ccccc4n(-c4cc(-c5ccccc5C(F)(F)NO)c(-n5c6ccccc6c6ccc(-c7c(C)cc(C)cc7C)cc65)cc4C#N)c3c2)c(C)c1 MR,Modify the molecule CCC(C)(CBr)NC(=O)Cc1noc2ccccc12 to decrease its MR value.,CCC(C)(CNO)NC(=O)Cc1noc2ccccc12 QED,Modify the molecule COCCN1Cc2cc(C(=O)[O-])ccc2NC(CC(=O)OC)C1=O to decrease its QED value.,COCCN1C(=O)C(CC(=O)OC)Nc2ccc(C(=O)[O-])cc2C1N @@ -3189,7 +3189,7 @@ AtomNum,"The molecule is composed of 19 carbon atoms, 2 oxygen atoms, 2 nitrogen BondNum,"The molecule contains 10 single bonds, 1 double bond, 7 rotatable bonds, and 11 aromatic bonds.",CCOC(=O)Cn1cc(COc2ccc(OC)cc2)nn1 FunctionalGroup,Please generate a molecule with and 2 hydroxyl groups.,OCC(O)CCCCCCCCC1OCCO1 AddComponent,Modify the molecule N#CC(=Cc1ccc(OCc2cccc(F)c2)cc1)c1cccc(F)c1 by adding a amine.,N#CC(=Cc1ccc(OCc2cc(N)cc(F)c2)cc1)c1cccc(F)c1 -SubComponent,Modify the molecule hydroxyl by substituting a OC(CC1CCCCC[NH+]1CC1CCCO1)c1ccco1 with a thiol.,SC(CC1CCCCC[NH+]1CC1CCCO1)c1ccco1 +SubComponent,Modify the molecule OC(CC1CCCCC[NH+]1CC1CCCO1)c1ccco1 by substituting a hydroxyl with a thiol.,SC(CC1CCCCC[NH+]1CC1CCCO1)c1ccco1 DelComponent,Remove a benzene ring from the molecule CCCOc1ccc(Br)cc1C=C1SC(=S)N(c2cccc3ccccc23)C1=O.,CCCOC(Br)=C1SC(=S)N(c2cccc3ccccc23)C1=O LogP,Please optimize the molecule O=c1oc(CSCc2ccccc2)nc2cc(Cl)ccc12 to have a lower LogP value.,CSCc1nc2cc(Cl)ccc2c(=O)o1 MR,Please modify the molecule Cc1ccc(C(C)C)c(OPOc2cc(C)ccc2C(C)Cc2cccc(COP(Oc3cc(C)ccc3C(C)C)Oc3cc(C)ccc3C(C)C)c2O)c1 to increase its MR value.,Cc1ccc(C(C)C)c(OPOc2cc(C)cc(O)c2C(C)Cc2cccc(COP(Oc3cc(C)ccc3C(C)C)Oc3cc(C)ccc3C(C)C)c2O)c1 @@ -3199,7 +3199,7 @@ BondNum,"There is a molecule composed of 16 single bonds, 1 double bond, 15 rota FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 amide group, 1 amine group, 1 halo group, 1 thioether group, and 1 sulfide group.",CCOc1cc(C=C2SC(Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(=O)[O-] AddComponent,Please add a benzene ring to the molecule C=CCC1CCc2cc(COOC)ccc2C1=O.,C=CC(c1ccccc1)C1CCc2cc(COOC)ccc2C1=O SubComponent,Substitute a halo in the molecule O=C(c1cccc(Cl)c1C(=O)[O-])c1cccc(Cl)c1C(=O)[O-] with a thiol.,O=C(c1cccc(S)c1C(=O)[O-])c1cccc(Cl)c1C(=O)[O-] -DelComponent,Please remove a O=S(=O)(NC1CCCC(Nc2cc(-c3cnc4ncc[nH]c3-4)cc(Cl)n2)C1)c1ccco1 from the molecule amine.,O=S(=O)(c1ccco1)C1CCCC(Nc2cc(-c3cnc4ncc[nH]c3-4)cc(Cl)n2)C1 +DelComponent,Please remove a amine from the molecule O=S(=O)(NC1CCCC(Nc2cc(-c3cnc4ncc[nH]c3-4)cc(Cl)n2)C1)c1ccco1.,O=S(=O)(c1ccco1)C1CCCC(Nc2cc(-c3cnc4ncc[nH]c3-4)cc(Cl)n2)C1 LogP,Modify the molecule CC[NH2+]C(C)c1ccc(OCCc2cccs2)c(C)c1 to decrease its LogP value.,CC[NH2+]C(C)COCCc1cccs1 MR,Modify the molecule CC[NH2+]C(Cc1cc(F)ccc1C)C1(C)CCCO1 to increase its MR value.,CC[NH2+]C(Cc1cc(S)ccc1C)C1(C)CCCO1 QED,Please optimize the molecule Cc1cc(C)n2nc(C(=O)NCC(CCO)CC(C)C)nc2n1 to have a higher QED value.,CCC(CNC(=O)c1nc2nc(C)cc(C)n2n1)CC(C)C @@ -3207,8 +3207,8 @@ AtomNum,"The molecule has 19 carbon atoms, 3 oxygen atoms, and 4 nitrogen atoms. BondNum,"Please generate a molecule consisting 27 single bonds, 3 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",CCN1C(=O)C(=Cc2cc3c(cc2OC)N(C)C(C)(C)CC3C)SC1=[NH+]c1ccc(N2CCOCC2)cc1 FunctionalGroup,"Please generate a molecule with 2 amine groups, 1 sulfide group, 1 sulfoxide group, and 1 sulfone group.",CC(CS(C)=O)NS(=O)(=O)c1ccc(C(N)=S)s1 AddComponent,Add a thiol to the molecule CCCCOCCNS(=O)(=O)c1ccc(CO)cc1.,CCCCOCCNS(=O)(=O)c1ccc(CO)cc1S -SubComponent,Modify the molecule halo by substituting a CCC(CC)(C(=O)[O-])[NH+](CCBr)CC(=O)[O-] with a carboxyl.,CCC(CC)(C(=O)[O-])[NH+](CCC(=O)[OH])CC(=O)[O-] -DelComponent,Remove a Cc1cc(Cl)ccc1OCCCC(=O)NC(Cc1ccccc1)C(N)=O from the molecule benzene ring.,Cc1cc(Cl)ccc1OCCCC(=O)NC(C)C(N)=O +SubComponent,Modify the molecule CCC(CC)(C(=O)[O-])[NH+](CCBr)CC(=O)[O-] by substituting a halo with a carboxyl.,CCC(CC)(C(=O)[O-])[NH+](CCC(=O)[OH])CC(=O)[O-] +DelComponent,Remove a benzene ring from the molecule Cc1cc(Cl)ccc1OCCCC(=O)NC(Cc1ccccc1)C(N)=O.,Cc1cc(Cl)ccc1OCCCC(=O)NC(C)C(N)=O LogP,Modify the molecule CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(N3CC[NH+](C)CC3)cc2)cc1F to have a lower LogP value.,CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(N3CC[NH+](C)CC3)cc2)cc1O MR,Optimize the molecule CN(c1c(CNc2nc(Cl)ncc2Br)ccc(=O)n1C)S(C)(=O)=O to have a lower MR value.,CN(c1c(CNc2ncncc2Br)ccc(=O)n1C)S(C)(=O)=O QED,Please modify the molecule Fc1ccc(C2[NH2+]CCc3cc(Cl)ccc32)nc1 to decrease its QED value.,Clc1ccc2c(c1)CC[NH2+]C2c1ccccn1 @@ -3225,7 +3225,7 @@ AtomNum,"Please generate a molecule consisting 10 carbon atoms, 4 oxygen atoms, BondNum,"Please generate a molecule consisting 13 single bonds, 11 rotatable bonds, and 88 aromatic bonds.",Cc1cc(-c2ccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccccc3-c3cccc4ccccc34)c(C)c2)ccc1N(c1ccc(-c2ccc3oc4ccccc4c3c2)cc1)c1ccccc1-c1cccc2ccccc12 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 ester group, and 2 halo groups.",CCc1ccc(-c2cc(F)c(C(=O)OCC[NH+]3C=CN(C)C3)c(F)c2)cc1 AddComponent,Add a benzene ring to the molecule CSCCNC(NCCc1ccco1)=[NH+]Cc1ccccc1-n1nc(C)cc1C.,CSCCNC(NCCc1ccco1)=[NH+]Cc1c(-c2ccccc2)cccc1-n1nc(C)cc1C -SubComponent,Please substitute a Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CCC([NH2+]CCN1CCCC1)C2 in the molecule halo with a aldehyde.,CC(=O)c1ccc(CNC(=O)c2nn(C)c3c2CC([NH2+]CCN2CCCC2)CC3)cc1 +SubComponent,Please substitute a halo in the molecule Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CCC([NH2+]CCN1CCCC1)C2 with a aldehyde.,CC(=O)c1ccc(CNC(=O)c2nn(C)c3c2CC([NH2+]CCN2CCCC2)CC3)cc1 DelComponent,Remove a hydroxyl from the molecule C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)OCC)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C.,C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(CCCC(CC(C)(O)C(=O)OCC)O5)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C LogP,Please optimize the molecule Cc1cc(CNS(=O)(=O)c2cc(C)c(CO)s2)on1 to have a higher LogP value.,Cc1cc(CS(=O)(=O)c2cc(C)c(CO)s2)on1 MR,Please optimize the molecule C[NH2+]C(c1ccc(F)c(Cl)c1)c1c(C)cc(C)cc1C to have a higher MR value.,C[NH2+]C(c1cccc(Cl)c1)c1c(C)cc(C)cc1C @@ -3234,7 +3234,7 @@ AtomNum,"The molecule has 20 carbon atoms, 1 oxygen atom, and 3 nitrogen atoms." BondNum,"There is a molecule consisting of 11 single bonds, 3 rotatable bonds, and 11 aromatic bonds.",CCNc1ncc(F)c(N2CCc3sccc3C2C)n1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 hydroxyl group, 1 amide group, 1 halo group, 2 thioether groups, and 1 sulfide group.",CC1(C)CCN(C(=O)c2ccc(I)c(O)c2)CCS1 AddComponent,Modify the molecule CC(C)C1C[NH2+]C(C)(C)CN1C(=O)Cc1ccc(F)cc1 by adding a hydroxyl.,CC(C)C1C[NH2+]C(C)(C)CN1C(=O)Cc1ccc(F)c(O)c1 -SubComponent,Modify the molecule halo by substituting a CC(C)c1nc(CCCOC(N)=O)n(Cc2cnc3ccccc3c2)c1Sc1cc(Cl)cc(Cl)c1 with a thiol.,CC(C)c1nc(CCCOC(N)=O)n(Cc2cnc3ccccc3c2)c1Sc1cc(S)cc(Cl)c1 +SubComponent,Modify the molecule CC(C)c1nc(CCCOC(N)=O)n(Cc2cnc3ccccc3c2)c1Sc1cc(Cl)cc(Cl)c1 by substituting a halo with a thiol.,CC(C)c1nc(CCCOC(N)=O)n(Cc2cnc3ccccc3c2)c1Sc1cc(S)cc(Cl)c1 DelComponent,Remove a amine from the molecule COc1ccc2c(c1)CCN(c1cc(C(C)C)nc(NCC[NH+](C)C)n1)C2.,COc1ccc2c(c1)CCN(c1cc(C(C)C)nc(CC[NH+](C)C)n1)C2 LogP,Please optimize the molecule CCC[NH2+]C(c1ccn(C)n1)c1ccc(Cl)cc1C to have a lower LogP value.,CCC[NH2+]C(c1ccn(C)n1)c1ccc(C(=O)[OH])cc1C MR,Modify the molecule CCCC(C[NH3+])Nc1ccc(Cl)cc1[N+](=O)[O-] to have a higher MR value.,CCCC(C[NH3+])Nc1cc(-c2ccccc2)c(Cl)cc1[N+](=O)[O-] @@ -3243,7 +3243,7 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 3 oxygen atoms, 1 nitrogen BondNum,"Please generate a molecule composed of 13 single bonds, 5 rotatable bonds, and 5 aromatic bonds.",CCC1CCC(c2nc(C[NH2+]C(C)C)cs2)C1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 nitrile group, and 1 sulfide group.",Cc1c(-c2cc(C(=O)[O-])c3c(OCc4cccc(C#N)c4)ccc(C)c3n2)sc2ccccc12 AddComponent,Add a benzene ring to the molecule Cc1cccc(OC(C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1C.,Cc1cccc(OC(C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1Cc1ccccc1 -SubComponent,Modify the molecule nitrile by substituting a CC1CCC2(CC1)NC(=O)N(c1cccc(C#N)c1)C2=O with a hydroxyl.,CC1CCC2(CC1)NC(=O)N(c1cccc(O)c1)C2=O +SubComponent,Modify the molecule CC1CCC2(CC1)NC(=O)N(c1cccc(C#N)c1)C2=O by substituting a nitrile with a hydroxyl.,CC1CCC2(CC1)NC(=O)N(c1cccc(O)c1)C2=O DelComponent,Remove a halo from the molecule COC(=O)c1ccc2cc(C(=C(F)F)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2c1.,COC(=O)c1ccc2cc(C(=CF)c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2c1 LogP,Modify the molecule CN(CCCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(F)cc1 to have a lower LogP value.,CN(CCCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(F)cc1O MR,Please modify the molecule CC(C)[NH+]1CCC2NN=CC2C1 to decrease its MR value.,CC(C)[NH+]1CCC2N=CC2C1 @@ -3252,7 +3252,7 @@ AtomNum,"Please generate a molecule composed of 23 carbon atoms, 5 oxygen atoms, BondNum,"The molecule is composed of 16 single bonds, 2 double bonds, 5 rotatable bonds, and 18 aromatic bonds.",CC(C)c1ccc(NC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)cc1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, 1 amine group, and 1 halo group.",Nc1cccc2cc(C(=O)Nc3cccc(I)c3)[nH]c12 AddComponent,Please add a amine to the molecule CCCCCCCCCCCCC[NH2+]CC.,CCCCCC(N)CCCCCCC[NH2+]CC -SubComponent,Modify the molecule halo by substituting a COc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC with a nitro.,COc1ccc(N(CC(=O)NCCOc2ccc(C)c(NO)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC +SubComponent,Modify the molecule COc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC by substituting a halo with a nitro.,COc1ccc(N(CC(=O)NCCOc2ccc(C)c(NO)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC DelComponent,Please remove a halo from the molecule CN(C)C(=O)C(Cl)c1ccc(Cl)c2cccnc12.,CN(C)C(=O)C(Cl)c1cccc2cccnc12 LogP,Optimize the molecule CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCC#CCOC(=O)N1CC[NH+](C)CC1 to have a higher LogP value.,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(F)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCC#CCOC(=O)N1CC[NH+](C)CC1 MR,Optimize the molecule COc1ccc(CNC(=S)Nc2cccc(Br)c2)cc1OC to have a lower MR value.,COc1ccc(CNC(=S)Nc2cccc(C(=O)[OH])c2)cc1OC @@ -3262,7 +3262,7 @@ BondNum,"The molecule is composed of 18 single bonds, 2 double bonds, and 2 rota FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 2 amide groups, 1 halo group, and 1 nitrile group.",N#Cc1ccc(N2C(=O)c3ccncc3C2=O)c(Br)c1 AddComponent,Please add a hydroxyl to the molecule CC([NH3+])Cc1cc(F)ccc1Sc1ncco1.,CC([NH3+])Cc1cc(F)cc(O)c1Sc1ncco1 SubComponent,Please substitute a hydroxyl in the molecule COc1ccc(C(=O)OCC(=O)NCCNc2ccc([N+](=O)[O-])cc2)c(O)c1 with a nitro.,COc1ccc(C(=O)OCC(=O)NCCNc2ccc([N+](=O)[O-])cc2)c(NO)c1 -DelComponent,Remove a CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC from the molecule hydroxyl.,CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)C(O)CO)O3)C(O)C(CO)O2)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC +DelComponent,Remove a hydroxyl from the molecule CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC.,CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)C(O)CO)O3)C(O)C(CO)O2)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC LogP,Please modify the molecule Cc1csc(SCC(=O)c2ccc(C)c(C)c2)n1 to decrease its LogP value.,CCC(=O)CSc1nc(C)cs1 MR,Please optimize the molecule Cc1noc(CN2CC(Cc3ccccc3)[NH2+]CC2C)n1 to have a lower MR value.,Cc1noc(CN2CC(C)[NH2+]CC2C)n1 QED,Modify the molecule CCc1ccc(C(C)[NH2+]CCCCCCC(C)C)cc1 to decrease its QED value.,CCC(C)[NH2+]CCCCCCC(C)C @@ -3271,7 +3271,7 @@ BondNum,"The molecule has 7 single bonds, 4 rotatable bonds, and 16 aromatic bon FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 sulfone group.",CC1CCC(C[NH2+]C(C)c2ccc(S(C)(=O)=O)cc2)CC1 AddComponent,Add a aldehyde to the molecule Cc1c(NC(C)CC2CCC2)cccc1[N+](=O)[O-].,Cc1c(NC(C)CC2CCC2CC=O)cccc1[N+](=O)[O-] SubComponent,Substitute a halo in the molecule C[NH2+]Cc1cccc(OCCOc2ccc(F)cc2C)c1 with a nitro.,C[NH2+]Cc1cccc(OCCOc2ccc(NO)cc2C)c1 -DelComponent,Modify the molecule amide by removing a CCOC(=O)[N-]C(=O)C1CCSC1NC(=O)C1SC(C2CC[NH2+]CC2)[NH2+]C1C.,CCOC(=O)[N-]C(=O)C1CCSC1C1(C)[NH2+]C(C2CC[NH2+]CC2)S1 +DelComponent,Modify the molecule CCOC(=O)[N-]C(=O)C1CCSC1NC(=O)C1SC(C2CC[NH2+]CC2)[NH2+]C1C by removing a amide.,CCOC(=O)[N-]C(=O)C1CCSC1C1(C)[NH2+]C(C2CC[NH2+]CC2)S1 LogP,Optimize the molecule CCN(Cc1cccs1)C(=O)c1cccnc1Nc1ccccc1F to have a lower LogP value.,CCN(Cc1cccs1)C(=O)c1cccnc1Nc1ccccc1NO MR,Modify the molecule CCC(C)c1ccccc1OP(=S)(Oc1ccccc1C(C)CC)SC(C)c1ccccc1 to increase its MR value.,CCC(C)c1ccccc1OP(=S)(Oc1c(O)cccc1C(C)CC)SC(C)c1ccccc1 QED,Modify the molecule COC(=O)C(NC(=O)C(C)C1C[NH2+]C1)c1ccc(Br)cc1 to have a lower QED value.,COC(=O)C(NC(=O)C(C)C1C[NH2+]C1)c1ccc(C#N)cc1 @@ -3279,7 +3279,7 @@ AtomNum,"Please generate a molecule consisting 12 carbon atoms, 1 oxygen atom, 3 BondNum,"Please generate a molecule composed of 22 single bonds, 2 double bonds, 7 rotatable bonds, and 16 aromatic bonds.",CCC(c1ccccc1)N(C)C(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1 FunctionalGroup,"There is a molecule consisting of 1 hydroxyl group, and 3 halo groups.",CCC[NH2+]C1CCC(O)(c2cnccc2C(F)(F)F)CC1 AddComponent,Modify the molecule OC(CNc1ncnc2ccccc12)c1ccccc1F by adding a hydroxyl.,Oc1ccc2ncnc(NCC(O)c3ccccc3F)c2c1 -SubComponent,Modify the molecule halo by substituting a CC1CCCC(Nc2ccc(Br)cc2)(C(N)=O)C1 with a nitro.,CC1CCCC(Nc2ccc(NO)cc2)(C(N)=O)C1 +SubComponent,Modify the molecule CC1CCCC(Nc2ccc(Br)cc2)(C(N)=O)C1 by substituting a halo with a nitro.,CC1CCCC(Nc2ccc(NO)cc2)(C(N)=O)C1 DelComponent,Please remove a amide from the molecule Cc1cccc(OCC(=O)Nc2c(C)nc(Oc3ccccc3F)nc2C)c1.,Cc1cccc(Oc2c(C)nc(Oc3ccccc3F)nc2C)c1 LogP,Optimize the molecule COc1ccc(N2CCN(C(=O)C(C)n3cc(C)cn3)CC2(C)C)cc1 to have a lower LogP value.,COc1ccc(N2CCN(C(=O)C(C)n3cc(C)cn3)CC2(C)CC(=O)O)cc1 MR,Optimize the molecule CCC(C)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CC)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C to have a higher MR value.,CC(=O)C(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)([O-])OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC @@ -3288,7 +3288,7 @@ AtomNum,"There is a molecule composed of 11 carbon atoms, 2 oxygen atoms, 1 nitr BondNum,"The molecule is composed of 9 single bonds, 2 double bonds, 4 rotatable bonds, and 18 aromatic bonds.",Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(F)ccc3F)n2)cc1C FunctionalGroup,"There is a molecule consisting of 1 amine group, 1 halo group, and 2 sulfide groups.",O=C([O-])c1csc(NCCc2ccc(Cl)s2)n1 AddComponent,Please add a nitrile to the molecule Cc1c(C(=O)N(C)CC(O)COCc2ccccc2)nnn1C1CC[NH2+]CC1.,Cc1c(C(=O)N(C)CC(O)COCc2ccccc2)nnn1C1CC[NH2+]C(C#N)C1 -SubComponent,Substitute a Cc1noc(-c2ccc(-c3ccc(Oc4ccccc4C(=O)[O-])c(F)c3)cc2)c1NC(=O)OC(C)c1ccccc1 in the molecule halo with a thiol.,Cc1noc(-c2ccc(-c3ccc(Oc4ccccc4C(=O)[O-])c(S)c3)cc2)c1NC(=O)OC(C)c1ccccc1 +SubComponent,Substitute a halo in the molecule with a thiol.,Cc1noc(-c2ccc(-c3ccc(Oc4ccccc4C(=O)[O-])c(S)c3)cc2)c1NC(=O)OC(C)c1ccccc1 DelComponent,Please remove a benzene ring from the molecule O=C(NCC[NH+]1CCCC1)Nc1ccc(-c2c[nH+]c3c(NC4CC4)nccn23)cc1.,O=C(NCC[NH+]1CCCC1)Nc1c[nH+]c2c(NC3CC3)nccn12 LogP,Modify the molecule O=C([O-])Cc1cn(Cc2ccccc2Cl)cn1 to decrease its LogP value.,O=C([O-])Cc1cn(Cc2ccccc2)cn1 MR,Please optimize the molecule CC(=O)NC1C(O)CC(OCCCSCCNC(=O)c2ccc(C)c(OCCOCCOCCOCCOCCOCCNC(=O)CCCCC(=O)ON3C(=O)CCC3=O)c2)(C(=O)[O-])OC1C(O)C(O)CNC(=O)c1ccc(-c2ccccc2)cc1 to have a higher MR value.,CC(=O)NC1C(NO)CC(OCCCSCCNC(=O)c2ccc(C)c(OCCOCCOCCOCCOCCOCCNC(=O)CCCCC(=O)ON3C(=O)CCC3=O)c2)(C(=O)[O-])OC1C(O)C(O)CNC(=O)c1ccc(-c2ccccc2)cc1 @@ -3307,7 +3307,7 @@ BondNum,"The molecule has 8 single bonds, 1 double bond, 5 rotatable bonds, and FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, and 1 halo group.",CC(C)Oc1ccc(Br)cc1NC(=O)C1CC1C(=O)[O-] AddComponent,Modify the molecule COc1ccc(NC(=S)N(Cc2cccc(Br)c2)Cc2ccco2)cc1 by adding a benzene ring.,COc1ccc(NC(=S)N(Cc2cccc(Br)c2)Cc2ccco2)cc1-c1ccccc1 SubComponent,Substitute a halo in the molecule CCOC1(C(Cc2cncc(Br)c2)[NH2+]C)CCCC(C)C1 with a nitro.,CCOC1(C(Cc2cncc(NO)c2)[NH2+]C)CCCC(C)C1 -DelComponent,Modify the molecule amine by removing a CCn1cc(C[NH+](C)CCC(N)=[NH2+])cn1.,CCn1cc(C[NH+](C)CCCN)cn1 +DelComponent,Modify the molecule CCn1cc(C[NH+](C)CCC(N)=[NH2+])cn1 by removing a amine.,CCn1cc(C[NH+](C)CCCN)cn1 LogP,Please modify the molecule Cc1ccc2nc(C(C)(C)C)c(C=O)n2c1 to decrease its LogP value.,Cc1ccc2nc(C(C)(C)CO)c(C=O)n2c1 MR,Modify the molecule O=C(NCc1ccccc1)N(Cl)OCc1ccccc1 to have a higher MR value.,O=C(NCc1ccccc1)N(Cl)OCc1ccccc1O QED,Optimize the molecule CN(C)c1nc(N)nc(Cn2cc(C[NH3+])nn2)n1 to have a higher QED value.,CN(C)c1ncnc(Cn2cc(C[NH3+])nn2)n1 @@ -3315,7 +3315,7 @@ AtomNum,"The molecule consists of 29 carbon atoms, 4 nitrogen atoms, 1 sulfur at BondNum,"Please generate a molecule consisting 14 single bonds, 2 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",Cc1nc2c(c(=O)n1C)CN(C(=O)c1cccc(CCC(C)(C)O)c1)C2 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 2 halo groups.",O=C(c1cn2cc(Cl)ccc2[nH+]1)N1CCN(c2ccc(Cl)cc2)CC1 AddComponent,Modify the molecule C[NH2+]CCN(O)C(=O)NC1CC([NH3+])C(OC2OC(C[NH3+])C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C([NH3+])C1O by adding a amine.,C[NH2+]CCN(O)C(=O)NC1CC([NH3+])C(OC2OC(N)(C[NH3+])C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C([NH3+])C1O -SubComponent,Modify the molecule halo by substituting a CCCCCCCCC(c1ccc(Cl)cc1)C(F)(F)F with a nitro.,CCCCCCCCC(c1ccc(NO)cc1)C(F)(F)F +SubComponent,Modify the molecule CCCCCCCCC(c1ccc(Cl)cc1)C(F)(F)F by substituting a halo with a nitro.,CCCCCCCCC(c1ccc(NO)cc1)C(F)(F)F DelComponent,Modify the molecule CC1CCC(C(O)c2ccnn2C)CC1C by removing a hydroxyl.,CC1CCC(Cc2ccnn2C)CC1C LogP,Modify the molecule CC(=O)c1sc(N2CC(O)C(O)C2)cc1N to increase its LogP value.,CC(=O)c1sc(N2CCC(O)C2)cc1N MR,Optimize the molecule CC1CC([NH2+]CC2(C)OCCO2)CN1C to have a higher MR value.,CC1CC([NH2+]CC2(C)OCCO2)C(O)N1C @@ -3342,8 +3342,8 @@ AtomNum,"The molecule is composed of 22 carbon atoms, 5 oxygen atoms, and 1 nitr BondNum,"Please generate a molecule composed of 18 single bonds, 2 double bonds, 1 triple bond, 1 rotatable bond, and 12 aromatic bonds.",CN1C(=O)C2([NH+]=C1N)c1cc(-c3cncc(C#N)c3)ccc1OC1CCOCC12 FunctionalGroup,"Please generate a molecule composed of 1 halo group, and 2 sulfide groups.",Cc1nc(CN(C)CC[NH2+]Cc2ccc(Cl)s2)cs1 AddComponent,Please add a thiol to the molecule O=C(CCc1cc(Cl)no1)N1CCCC1c1nc2ccc(F)cc2[nH]1.,O=C(CCc1cc(Cl)no1)N1CCCC1c1nc2ccc(F)c(S)c2[nH]1 -SubComponent,Modify the molecule halo by substituting a Clc1ccc2[nH]c3c(c2c1)CCN(Cl)C3c1ccc(OC2CCOCC2)cc1 with a aldehyde.,CC(=O)c1ccc2[nH]c3c(c2c1)CCN(Cl)C3c1ccc(OC2CCOCC2)cc1 -DelComponent,Modify the molecule benzene ring by removing a CC(=O)NCCN=CC1C(=O)N(c2ccc(C)cc2)C(=O)c2ccccc21.,CC(=O)NCCN=CC1C(=O)N(C)C(=O)c2ccccc21 +SubComponent,Modify the molecule Clc1ccc2[nH]c3c(c2c1)CCN(Cl)C3c1ccc(OC2CCOCC2)cc1 by substituting a halo with a aldehyde.,CC(=O)c1ccc2[nH]c3c(c2c1)CCN(Cl)C3c1ccc(OC2CCOCC2)cc1 +DelComponent,Modify the molecule CC(=O)NCCN=CC1C(=O)N(c2ccc(C)cc2)C(=O)c2ccccc21 by removing a benzene ring.,CC(=O)NCCN=CC1C(=O)N(C)C(=O)c2ccccc21 LogP,Modify the molecule Cc1ccc(Cl)cc1-c1ccc(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)o1 to have a lower LogP value.,Cc1ccc(Cl)cc1-c1ccc(C=C2SC(=O)N(CBr)C2=O)o1 MR,Please modify the molecule CNC(=O)Cc1ccccc1NC(=O)NCc1ccccc1C to increase its MR value.,CNC(=O)Cc1ccc(O)cc1NC(=O)NCc1ccccc1C QED,Modify the molecule CCN1CCCC1C[NH+](C)CCCC#N to have a lower QED value.,CCN1CCCC1C[NH+](C)CCCC(=O)[OH] @@ -3370,7 +3370,7 @@ BondNum,"There is a molecule with 10 single bonds, 1 double bond, 2 rotatable bo FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 halo group, and 1 sulfone group.",CN(C)S(=O)(=O)c1cccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 AddComponent,Modify the molecule c1ccc2oc(N3CC[N+]4(CCCC4)CC3)nc2c1 by adding a aldehyde.,O=CCC1CC[N+]2(CCN(c3nc4ccccc4o3)CC2)C1 SubComponent,Please substitute a hydroxyl in the molecule CC(C)(C)OC(=O)N1CCC(c2nc(CO)co2)CC1 with a aldehyde.,CC(=O)Cc1coc(C2CCN(C(=O)OC(C)(C)C)CC2)n1 -DelComponent,Modify the molecule amide by removing a CC(C)C(=O)NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1.,CCC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 +DelComponent,Modify the molecule CC(C)C(=O)NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 by removing a amide.,CCC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 LogP,Please modify the molecule O=C(Cl)CCc1ccc(CCC(=O)Cl)cc1 to decrease its LogP value.,O=CCCc1ccc(CCC(=O)Cl)cc1 MR,Please modify the molecule O=C(CCl)Nc1ccc(-c2csc(N3CCCCC3)n2)cc1 to decrease its MR value.,CC(=O)Nc1ccc(-c2csc(N3CCCCC3)n2)cc1 QED,Please modify the molecule Cc1csc2c(NC(C)c3ccco3)ncnc12 to decrease its QED value.,Cc1csc2c(C(C)c3ccco3)ncnc12 @@ -3378,8 +3378,8 @@ AtomNum,"The molecule consists of 34 carbon atoms, and 16 oxygen atoms.",COc1cc2 BondNum,"There is a molecule composed of 21 single bonds, 4 double bonds, 5 rotatable bonds, and 18 aromatic bonds.",O=C(NN=Cc1c([O-])n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]c1=O)c1ccc(Cl)cc1Cl FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, 1 amine group, and 1 halo group.",CC1CC(C)CN(C(=O)c2ccc(N)c(Cl)c2)C1 AddComponent,Please add a benzene ring to the molecule CC(C)(C)[NH2+]CC1(Cc2cccs2)CC2CC2C1.,CC(C)(Cc1ccccc1)[NH2+]CC1(Cc2cccs2)CC2CC2C1 -SubComponent,Please substitute a COc1cccc(N([NH3+])C(=O)N(C)[NH3+])c1COc1ccc(C)cc1C(F)(F)F in the molecule halo with a hydroxyl.,COc1cccc(N([NH3+])C(=O)N(C)[NH3+])c1COc1ccc(C)cc1C(O)(F)F -DelComponent,Please remove a CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1 from the molecule benzene ring.,CN(CC(=O)N1CCOCC1)S(=O)(=O)C#N +SubComponent,Please substitute a halo in the molecule COc1cccc(N([NH3+])C(=O)N(C)[NH3+])c1COc1ccc(C)cc1C(F)(F)F with a hydroxyl.,COc1cccc(N([NH3+])C(=O)N(C)[NH3+])c1COc1ccc(C)cc1C(O)(F)F +DelComponent,Please remove a benzene ring from the molecule CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1.,CN(CC(=O)N1CCOCC1)S(=O)(=O)C#N LogP,Please modify the molecule CN1CC[NH+](C2CCN(C(=O)C(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)CC2)CC1 to decrease its LogP value.,CN1CC[NH+](C2CCN(C(=O)C(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(C(F)(F)F)c(N)c(C(F)(F)C#N)c3)CC2)CC1 MR,Optimize the molecule CC(=O)C1C(=O)C(C(C)C)C2(C)C(O)C3(C)C(C(=O)c4c(ccc(-c5cccc(CC6CCC(C)CC6)c5)c4[O-])C3C)C(=O)C2(O)C1=O to have a higher MR value.,CC(=O)C1C(=O)C(C(C)C)C2(C)C(NO)C3(C)C(C(=O)c4c(ccc(-c5cccc(CC6CCC(C)CC6)c5)c4[O-])C3C)C(=O)C2(O)C1=O QED,Optimize the molecule Cc1ccc(C=Nc2nc3cc(Br)c(Br)cc3n2C)c(O)c1 to have a higher QED value.,Cc1ccc(C=Nc2nc3cc(Br)ccc3n2C)c(O)c1 @@ -3388,7 +3388,7 @@ BondNum,"Please generate a molecule composed of 64 single bonds, 4 double bonds, FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amine group, 1 thioether group, and 2 sulfide groups.",COCCn1c(SCc2ccccc2)nnc1-c1sc2ncccc2c1N AddComponent,Add a benzene ring to the molecule COc1ccc(C(=O)COC(=O)C2CCCCC2C(=O)OCC(=O)c2ccc(OC)cc2)cc1.,COc1ccc(C(=O)COC(=O)C2CCCCC2C(=O)OCC(=O)c2ccc(OCc3ccccc3)cc2)cc1 SubComponent,Substitute a halo in the molecule CC[NH2+]Cc1cc(Br)cnc1N(CCCOC)CCOC with a nitro.,CC[NH2+]Cc1cc(NO)cnc1N(CCCOC)CCOC -DelComponent,Modify the molecule amide by removing a CCC(=O)C[NH+]1CCC(C)(C(=O)NC)C1.,CCC(=O)C[NH+]1CCC1CC +DelComponent,Modify the molecule CCC(=O)C[NH+]1CCC(C)(C(=O)NC)C1 by removing a amide.,CCC(=O)C[NH+]1CCC1CC LogP,Please optimize the molecule C=CC[NH2+]C(C)(C(=O)OC)c1cccc(C(F)(F)F)c1 to have a lower LogP value.,C=CC[NH2+]C(C)(C(=O)OC)c1cccc(C(F)F)c1 MR,Please modify the molecule O=C(NC1CCN(C(=O)C=Cc2ccc([N+](=O)[O-])s2)CC1)c1cccs1 to increase its MR value.,O=C(NC1CCN(C(=O)C=Cc2cc(-c3ccccc3)c([N+](=O)[O-])s2)CC1)c1cccs1 QED,Please optimize the molecule NC(C[NH2+]C1CCCCCCC1)=[NH+]O to have a higher QED value.,NC(O)C[NH2+]C1CCCCCCC1 @@ -3396,7 +3396,7 @@ AtomNum,"The molecule consists of 8 carbon atoms, 3 oxygen atoms, and 2 nitrogen BondNum,"The molecule contains 5 single bonds, 2 rotatable bonds, and 11 aromatic bonds.",Nc1cnc(Nc2cc(F)cc(Cl)c2)s1 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 hydroxyl group, 1 carboxyl group, 1 thioether group, and 1 sulfide group.",CC(C)(C)c1ccc(-c2[nH]nc(SCC(=O)O)[n+]2-c2ccccc2)cc1 AddComponent,Please add a benzene ring to the molecule Nc1ccccc1NC(=O)c1ccc(N2CCC(N(C(=O)[O-])C3CCOCC3)C2)cc1.,Nc1ccccc1NC(=O)c1ccc(N2CCC(N(C(=O)[O-])C3CCOC(c4ccccc4)C3)C2)cc1 -SubComponent,Modify the molecule halo by substituting a Cc1cccc(C)c1SCc1csc(Cc2ccc(F)cc2Cl)n1 with a nitrile.,Cc1cccc(C)c1SCc1csc(Cc2ccc(C#N)cc2Cl)n1 +SubComponent,Modify the molecule Cc1cccc(C)c1SCc1csc(Cc2ccc(F)cc2Cl)n1 by substituting a halo with a nitrile.,Cc1cccc(C)c1SCc1csc(Cc2ccc(C#N)cc2Cl)n1 DelComponent,Remove a amide from the molecule O=C1CCCC(C(=O)N2CCCCCC2c2ncon2)N1.,O=C1CCC2CCCCCC(c3ncon3)N12 LogP,Optimize the molecule Cc1ccncc1Cn1cnc(CBr)c1 to have a lower LogP value.,Cc1cn(Cc2cnccc2C)cn1 MR,Modify the molecule CCNC(=[NH+]CCCOc1ccc(Cl)cc1C)N1CCC(C(=O)OC)CC1 to have a lower MR value.,CCNC(=[NH+]CCCOCCl)N1CCC(C(=O)OC)CC1 @@ -3405,7 +3405,7 @@ AtomNum,"There is a molecule with 10 carbon atoms, 2 oxygen atoms, 4 nitrogen at BondNum,"The molecule consists of 7 single bonds, 2 rotatable bonds, and 10 aromatic bonds.",OCC1CN(c2nccn3nccc23)C1 FunctionalGroup,"The molecule consists of 1 hydroxyl group, 1 amide group, 1 halo group, and 1 sulfide group.",O=C(c1sccc1Br)N(CCO)Cc1cccnc1 AddComponent,Add a amine to the molecule CC(=O)OC1CC(C(OC(=O)c2ccccc2)C2CCCC2)OC1n1c(=O)sc2c(=O)nc(N)[nH]c21.,CC(=O)OC1CC(C(OC(=O)c2ccccc2)C2(N)CCCC2)OC1n1c(=O)sc2c(=O)nc(N)[nH]c21 -SubComponent,Substitute a CCOC(=O)C1CCC(c2cccc(F)c2)CC1 in the molecule halo with a aldehyde.,CC(=O)c1cccc(C2CCC(C(=O)OCC)CC2)c1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cccc(C2CCC(C(=O)OCC)CC2)c1 DelComponent,Modify the molecule CCCc1cccc(C(=O)c2cccnc2C)c1 by removing a benzene ring.,CCCC(=O)c1cccnc1C LogP,Optimize the molecule O=C(CO)SC(=O)C(O)CO to have a higher LogP value.,O=C(CF)SC(=O)C(O)CO MR,Modify the molecule COc1cc2[nH]c(=O)c(=O)n(CC(=O)[O-])c2cc1-n1ccnc1 to increase its MR value.,COc1c(-n2ccnc2)cc2c([nH]c(=O)c(=O)n2CC(=O)[O-])c1-c1ccccc1 @@ -3424,7 +3424,7 @@ BondNum,"There is a molecule with 8 single bonds, 1 double bond, 6 rotatable bon FunctionalGroup,"The molecule consists of 1 amide group, and 1 sulfide group.",Cc1csc(=O)n1CCC(=O)N1CCOC(Cn2cccn2)C1 AddComponent,Modify the molecule CCC12C[N+]1(C([N+]1(C)C=CN(C)C1C)S(=O)(=O)[O-])C=CN2 by adding a hydroxyl.,CCC12C[N+]1(C([N+]1(C)C=CN(C)C1CO)S(=O)(=O)[O-])C=CN2 SubComponent,Please substitute a halo in the molecule Cc1cc(C(=O)Nc2cc(F)ccc2C)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccc(C(=O)Nc3ccccc3C)c(Cl)c2)CC1 with a nitrile.,Cc1cc(C(=O)Nc2cc(C#N)ccc2C)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccc(C(=O)Nc3ccccc3C)c(Cl)c2)CC1 -DelComponent,Please remove a CC1(C)OC2C=CC([NH+](CCC[NH+](C3C=CC4OC(C)(C)OC4C3O)C3C=CC4OC(C)(C)OC4C3O)C3C=CC4OC(C)(C)OC4C3O)C(O)C2O1 from the molecule hydroxyl.,CC1(C)OC2C=CC([NH+](CCC[NH+](C3C=CC4OC(C)(C)OC4C3O)C3C=CC4OC(C)(C)OC4C3O)C3C=CC4OC(C)(C)OC4C3O)CC2O1 +DelComponent,Please remove a hydroxyl from the molecule CC1(C)OC2C=CC([NH+](CCC[NH+](C3C=CC4OC(C)(C)OC4C3O)C3C=CC4OC(C)(C)OC4C3O)C3C=CC4OC(C)(C)OC4C3O)C(O)C2O1.,CC1(C)OC2C=CC([NH+](CCC[NH+](C3C=CC4OC(C)(C)OC4C3O)C3C=CC4OC(C)(C)OC4C3O)C3C=CC4OC(C)(C)OC4C3O)CC2O1 LogP,Please optimize the molecule Cc1ccc(OCc2c[nH+]c(C)n2C)cc1 to have a lower LogP value.,COCc1c[nH+]c(C)n1C MR,Modify the molecule Cc1cccc(C(=O)N(C)Cc2ccc(F)c(F)c2)c1F to increase its MR value.,Cc1cccc(C(=O)N(C)Cc2cc(F)c(F)cc2-c2ccccc2)c1F QED,Please modify the molecule COc1ccc(C(C[NH3+])c2ccccc2)cc1F to increase its QED value.,COc1ccc(C(C[NH3+])c2ccccc2)cc1C#N @@ -3432,8 +3432,8 @@ AtomNum,"There is a molecule consisting of 27 carbon atoms, 5 oxygen atoms, and BondNum,"The molecule is composed of 15 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CC(=O)c1ccc(NC(=O)NC2CCC(CO)CC2)cc1C FunctionalGroup,"The molecule has 3 benzene ring groups, 4 amide groups, and 3 halo groups.",CNC(=O)c1cc(Cl)ccc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2C)CC1 AddComponent,Please add a benzene ring to the molecule COC(c1ccccc1)c1nc(Cl)n[nH]1.,COC(c1cccc(-c2ccccc2)c1)c1nc(Cl)n[nH]1 -SubComponent,Modify the molecule hydroxyl by substituting a CC(=O)c1c(C)c(=C(O)c2ccccc2)n2n[n+](-c3ccccc3)nc12 with a aldehyde.,CC(=O)C(c1ccccc1)=c1c(C)c(C(C)=O)c2n[n+](-c3ccccc3)nn12 -DelComponent,Modify the molecule amine by removing a COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3OC)c3c(N)ncnc3n2)c(OC)c1.,COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3OC)c3cncnc3n2)c(OC)c1 +SubComponent,Modify the molecule CC(=O)c1c(C)c(=C(O)c2ccccc2)n2n[n+](-c3ccccc3)nc12 by substituting a hydroxyl with a aldehyde.,CC(=O)C(c1ccccc1)=c1c(C)c(C(C)=O)c2n[n+](-c3ccccc3)nn12 +DelComponent,Modify the molecule COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3OC)c3c(N)ncnc3n2)c(OC)c1 by removing a amine.,COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3OC)c3cncnc3n2)c(OC)c1 LogP,Modify the molecule COc1cccc(Cn2c(C)c(CC(=O)NN)c3cc(OC)ccc32)c1 to have a lower LogP value.,COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccc(C#N)c(OC)c1 MR,Optimize the molecule C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccccc2F)c(OC)c1 to have a higher MR value.,C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccccc2C#N)c(OC)c1 QED,Optimize the molecule CC(=O)OCC1OC(Oc2ccc([O-])c3c2CC(C)OC3=O)C(O)C(O)C1O to have a higher QED value.,CC(=O)OCC1OC(Oc2ccc([O-])c3c2CC(C)OC3=O)C(O)CC1O @@ -3451,7 +3451,7 @@ BondNum,"Please generate a molecule with 21 single bonds, 3 double bonds, 13 rot FunctionalGroup,"There is a molecule with 3 benzene ring groups, 2 amide groups, and 1 halo group.",COc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(Cl)c3)c2)c1 AddComponent,Please add a amine to the molecule O=C(Nc1ccccc1)N1CCCC(CCO)C1.,NC1(CCO)CCCN(C(=O)Nc2ccccc2)C1 SubComponent,Please substitute a halo in the molecule COc1ccccc1NC(=O)CC[NH+]1CCCC1Cc1ccccc1Cl with a aldehyde.,CC(=O)c1ccccc1CC1CCC[NH+]1CCC(=O)Nc1ccccc1OC -DelComponent,Modify the molecule halo by removing a Clc1nccc(C(c2ccccc2)C2CCCCC2)c1Cl.,Clc1cnccc1C(c1ccccc1)C1CCCCC1 +DelComponent,Modify the molecule Clc1nccc(C(c2ccccc2)C2CCCCC2)c1Cl by removing a halo.,Clc1cnccc1C(c1ccccc1)C1CCCCC1 LogP,Modify the molecule CS(=O)(=O)c1cccc(C(=O)NCC2(c3ccc(F)cc3)CCCCC2)c1 to have a lower LogP value.,CS(=O)(=O)c1cccc(C(=O)NCC2(c3ccc(C(=O)[OH])cc3)CCCCC2)c1 MR,Please modify the molecule NC(=S)c1cc(Br)ccc1Oc1ccc(Br)cc1F to increase its MR value.,NC(=S)c1cc(Br)ccc1Oc1cc(-c2ccccc2)c(Br)cc1F QED,Please optimize the molecule N#Cc1ccnc(N2CCN(c3ccccn3)CC2)n1 to have a lower QED value.,ONc1ccnc(N2CCN(c3ccccn3)CC2)n1 @@ -3459,8 +3459,8 @@ AtomNum,"The molecule consists of 13 carbon atoms, and 4 nitrogen atoms.",CCc1cc BondNum,"Please generate a molecule composed of 21 single bonds, 6 double bonds, and 8 rotatable bonds.",CCCCC(=S)NC1=CC=C(Br)C2C1=C(Br)C=CC2NC(=S)CCCC FunctionalGroup,The molecule consists of and 1 sulfide group.,O=C(NCCc1nccs1)N1CCC(C[NH+]2CCOCC2)CC1 AddComponent,Modify the molecule CS(=O)(=O)C1CCN(C(=O)CCc2cccc(OCc3ccccc3)c2)C1 by adding a hydroxyl.,CS(=O)(=O)C1CCN(C(=O)CCc2cccc(OCc3cccc(O)c3)c2)C1 -SubComponent,Substitute a CC(C)C[NH2+]CC(O)Cc1cccnc1N in the molecule hydroxyl with a aldehyde.,CC(=O)C(C[NH2+]CC(C)C)Cc1cccnc1N -DelComponent,Modify the molecule amide by removing a O=C1C(=O)N(C2CCCC2)C(c2ccco2)C1=C([O-])c1ccc2c(c1)CCCO2.,[O-]C(=C(O)C(c1ccco1)C1CCCC1)c1ccc2c(c1)CCCO2 +SubComponent,Substitute a hydroxyl in the molecule with a aldehyde.,CC(=O)C(C[NH2+]CC(C)C)Cc1cccnc1N +DelComponent,Modify the molecule O=C1C(=O)N(C2CCCC2)C(c2ccco2)C1=C([O-])c1ccc2c(c1)CCCO2 by removing a amide.,[O-]C(=C(O)C(c1ccco1)C1CCCC1)c1ccc2c(c1)CCCO2 LogP,Please optimize the molecule Cc1ccccc1CC([NH2+]Cc1ccccc1)c1ccccc1 to have a lower LogP value.,Cc1ccccc1CC[NH2+]Cc1ccccc1 MR,Optimize the molecule Cc1ccc(NC(=O)c2cccc(C)c2NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)N(C)C)ccc3Cl)CC2)C(C)C)c(F)c1 to have a lower MR value.,Cc1ccc(NC(=O)c2cccc(C)c2NC(=O)C(NC(=O)C2CC[NH+](CC(=O)N(Cl)C(=O)N(C)C)CC2)C(C)C)c(F)c1 QED,Modify the molecule O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 to decrease its QED value.,O=C(CN(c1ccc(S)cc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 @@ -3469,7 +3469,7 @@ BondNum,"The molecule contains 13 single bonds, and 1 rotatable bond.",CC(C)(C)C FunctionalGroup,Please generate a molecule composed of and 2 ester groups.,CCOc1ccc(C(OC(C)=O)OC(C)=O)nc1 AddComponent,Please add a benzene ring to the molecule CCC1CSC(COC)[NH2+]1.,CCC1(c2ccccc2)CSC(COC)[NH2+]1 SubComponent,Modify the molecule CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])C(C)O)C(=O)[O-] by substituting a hydroxyl with a thiol.,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])C(C)S)C(=O)[O-] -DelComponent,Modify the molecule halo by removing a CCOCC[NH+](CC)CCC(O)c1ccc(Br)cc1Cl.,CCOCC[NH+](CC)CCC(O)c1ccc(Br)cc1 +DelComponent,Modify the molecule CCOCC[NH+](CC)CCC(O)c1ccc(Br)cc1Cl by removing a halo.,CCOCC[NH+](CC)CCC(O)c1ccc(Br)cc1 LogP,Optimize the molecule CCOC(=O)C(=C1N=c2ccccc2=N1)C(O)=C1C=CN(C)C=C1 to have a higher LogP value.,CCOC(=O)C(C=C1C=CN(C)C=C1)=C1N=c2ccccc2=N1 MR,Modify the molecule Cc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(Cl)c(C(=O)N4CCCC(C)C4)c3)CC2)cc1 to have a lower MR value.,Cc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)N4CCCC(C)C4)c3)CC2)cc1 QED,Please modify the molecule COC1(Cn2c(CCCl)nc3cc(C)cnc32)CCOC1 to increase its QED value.,CCc1nc2cc(C)cnc2n1CC1(OC)CCOC1 @@ -3477,8 +3477,8 @@ AtomNum,"The molecule contains 16 carbon atoms, 3 oxygen atoms, 1 nitrogen atom, BondNum,"There is a molecule composed of 19 single bonds, and 5 rotatable bonds.",FC(F)COCCN1CC[NH2+]CC12CCCCC2 FunctionalGroup,"Please generate a molecule with 1 thioether group, and 1 sulfide group.",[NH3+]CCSc1ccc2cc3c(cc2n1)OCCO3 AddComponent,Add a hydroxyl to the molecule CCOC1(C)C(C)C2C=CC(O2)C1C.,CCOC1(CO)C(C)C2C=CC(O2)C1C -SubComponent,Modify the molecule halo by substituting a CCc1ccsc1C(NN)c1cc(C)cc(F)c1 with a carboxyl.,CCc1ccsc1C(NN)c1cc(C)cc(C(=O)[OH])c1 -DelComponent,Modify the molecule amide by removing a O=C(C1CC(N(Cc2cccs2)C(=O)C2CC2)CN1C(=O)C1CC1)N1CC[NH2+]CC1.,CCC1(C(=O)N2CC[NH2+]CC2)CC(N(Cc2cccs2)C(=O)C2CC2)C1 +SubComponent,Modify the molecule CCc1ccsc1C(NN)c1cc(C)cc(F)c1 by substituting a halo with a carboxyl.,CCc1ccsc1C(NN)c1cc(C)cc(C(=O)[OH])c1 +DelComponent,Modify the molecule O=C(C1CC(N(Cc2cccs2)C(=O)C2CC2)CN1C(=O)C1CC1)N1CC[NH2+]CC1 by removing a amide.,CCC1(C(=O)N2CC[NH2+]CC2)CC(N(Cc2cccs2)C(=O)C2CC2)C1 LogP,Optimize the molecule CCCCCC(O)CCc1ccc2ccccc2c1 to have a higher LogP value.,CCCCCCCCc1ccc2ccccc2c1 MR,Modify the molecule CC(C)[NH2+]C1(C2(C(C)C)OC[NH+]=C3NC(Cl)=CCC32)CCC(C)(C)CC1 to have a lower MR value.,CC(C)[NH2+]C1(C2(C(C)C)OC[NH+]=C3NC(C#N)=CCC32)CCC(C)(C)CC1 QED,Optimize the molecule CC(C)(C)[Si](OCC1CC2C(=O)N(c3ccccc3)C(=O)C2C2CC(c3cccc(O)c3)OC12O)(c1ccccc1)c1ccccc1 to have a lower QED value.,CC(C)(C)[Si](OCC1CC(C(=O)c2ccccc2)C2CC(c3cccc(O)c3)OC12O)(c1ccccc1)c1ccccc1 @@ -3486,7 +3486,7 @@ AtomNum,"Please generate a molecule with 28 carbon atoms, 5 oxygen atoms, 3 nitr BondNum,"The molecule has 13 single bonds, 1 double bond, 9 rotatable bonds, and 12 aromatic bonds.",CCC(C)[NH+](Cc1cccc(OCC(N)=O)c1)Cc1ccccc1Cl FunctionalGroup,"There is a molecule consisting of 1 hydroxyl group, and 1 ketone group.",Cc1c(O)c(C(=O)C=C[NH+](C)C)cc2c3c(c(=O)oc12)CCC3 AddComponent,Modify the molecule COC(=O)c1cc(S(=O)(=O)N(C)Cc2cccc(F)c2)ccc1Cl by adding a amine.,COC(=O)c1cc(S(=O)(=O)N(C)Cc2cc(N)cc(F)c2)ccc1Cl -SubComponent,Modify the molecule halo by substituting a O=C(c1ccccc1O)N1CCN(c2c(F)cc(N3CC(CBr)OC3=O)cc2F)CCO1 with a thiol.,O=C(c1ccccc1O)N1CCN(c2c(F)cc(N3CC(CBr)OC3=O)cc2S)CCO1 +SubComponent,Modify the molecule O=C(c1ccccc1O)N1CCN(c2c(F)cc(N3CC(CBr)OC3=O)cc2F)CCO1 by substituting a halo with a thiol.,O=C(c1ccccc1O)N1CCN(c2c(F)cc(N3CC(CBr)OC3=O)cc2S)CCO1 DelComponent,Remove a hydroxyl from the molecule C=C(C)C1CCC(C)C2(O)CC(OC(C)=O)C(C)=CC12.,C=C(C)C1CCC(C)C2CC(OC(C)=O)C(C)=CC12 LogP,Please modify the molecule C[NH2+]CCc1ccccc1C(=O)Nc1nccnn1 to decrease its LogP value.,C[NH2+]CCc1ccccc1C(=O)Nc1ncc(O)nn1 MR,Please modify the molecule COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2cccc(OCCOCCOCCOCCOCCOCCOCCI)c12 to decrease its MR value.,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2cccc(OCCOCCOCCOCCOCCOCCOCCC#N)c12 @@ -3496,7 +3496,7 @@ BondNum,"The molecule has 11 single bonds, 2 double bonds, 3 rotatable bonds, an FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 amine group.",Cc1ccc(C)c(-c2c(C(=O)[O-])noc2N)c1 AddComponent,Modify the molecule CC([NH3+])(CO)c1[nH]c2ccccc2c1Br by adding a carboxyl.,CC([NH3+])(CO)c1[nH]c2c(C(=O)O)cccc2c1Br SubComponent,Substitute a hydroxyl in the molecule C[NH+]1CCC23CC[NH+](CC4CC4)CC2C1Cc1ccc(O)cc13 with a nitrile.,C[NH+]1CCC23CC[NH+](CC4CC4)CC2C1Cc1ccc(C#N)cc13 -DelComponent,Please remove a O=C(OCc1ccc(Cl)cc1)C1CCCC[NH2+]1 from the molecule halo.,O=C(OCc1ccccc1)C1CCCC[NH2+]1 +DelComponent,Please remove a halo from the molecule O=C(OCc1ccc(Cl)cc1)C1CCCC[NH2+]1.,O=C(OCc1ccccc1)C1CCCC[NH2+]1 LogP,Optimize the molecule COc1cccc(N2CCN(C(=O)C3CCCc4sc(NC(=O)c5ccc(C)cc5)nc43)CC2)c1 to have a lower LogP value.,COc1cccc(N2CCN(C(=O)C3CCCc4sc(NC(C)=O)nc43)CC2)c1 MR,Please optimize the molecule COc1ccc(S(=O)(=O)N(C)Cc2cccc(Oc3ccccc3)c2)cc1C to have a lower MR value.,COc1ccc(S(=O)(=O)N(C)Cc2cccc(O)c2)cc1C QED,Please optimize the molecule COc1cc(F)c(C(Cl)C2(c3ccccc3)CC2)c(F)c1 to have a lower QED value.,COc1cc(F)c(C(Cl)C2CC2)c(F)c1 @@ -3504,8 +3504,8 @@ AtomNum,"Please generate a molecule composed of 29 carbon atoms, 8 oxygen atoms, BondNum,"Please generate a molecule consisting 10 single bonds, 1 rotatable bond, and 6 aromatic bonds.",Cc1ccc2c(c1)C[NH2+]C(C(C)C)CN2 FunctionalGroup,Please generate a molecule composed of and 1 aldehyde group.,CCOc1ccc2c(c1)C=C(C=O)CO2 AddComponent,Please add a carboxyl to the molecule CN(C)C(=O)N1CCN(c2ccc3c(c2)COC2(CC[NH+](C4CCC4)CC2)O3)CC1.,CN(C)C(=O)N1CCN(c2ccc3c(c2)COC2(CC[NH+](C4CCC4)CC2)O3)CC1C(=O)O -SubComponent,Please substitute a O=C(CSc1ccc2c(c1)OCCO2)N(Cc1ccccc1F)C1CC1 in the molecule halo with a carboxyl.,O=C([OH])c1ccccc1CN(C(=O)CSc1ccc2c(c1)OCCO2)C1CC1 -DelComponent,Modify the molecule halo by removing a N#Cc1ccccc1Cn1nnnc1Cc1ccccc1F.,N#Cc1ccccc1Cn1nnnc1Cc1ccccc1 +SubComponent,Please substitute a halo in the molecule O=C(CSc1ccc2c(c1)OCCO2)N(Cc1ccccc1F)C1CC1 with a carboxyl.,O=C([OH])c1ccccc1CN(C(=O)CSc1ccc2c(c1)OCCO2)C1CC1 +DelComponent,Modify the molecule N#Cc1ccccc1Cn1nnnc1Cc1ccccc1F by removing a halo.,N#Cc1ccccc1Cn1nnnc1Cc1ccccc1 LogP,Please modify the molecule CCOc1ccc(NC(=O)CSc2nnc(N3C([NH3+])=C(C#N)C(c4ccco4)C4=C3CC(C)(C)CC4=O)s2)cc1 to decrease its LogP value.,CCONC(=O)CSc1nnc(N2C([NH3+])=C(C#N)C(c3ccco3)C3=C2CC(C)(C)CC3=O)s1 MR,Modify the molecule CSc1ccc(C=NNC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)cc1 to increase its MR value.,CSc1ccc(C=NNC(=O)C(C)N(c2ccccc2)S(C)(=O)=O)c(CC=O)c1 QED,Modify the molecule Cc1cccc(CCNC(=O)C2(C[NH3+])CCCCC2)c1 to decrease its QED value.,[NH3+]CC1(C(=O)NCCc2cccc(Cc3ccccc3)c2)CCCCC1 @@ -3513,8 +3513,8 @@ AtomNum,"There is a molecule composed of 25 carbon atoms, 2 oxygen atoms, and 6 BondNum,"Please generate a molecule with 15 single bonds, 2 double bonds, 11 rotatable bonds, and 12 aromatic bonds.",COCCNC(=O)CSc1ccccc1C(=O)OCCOc1cccc(Cl)c1 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 3 amide groups, and 1 halo group.",O=C(CCN1C(=O)CNC1=O)Nc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cc1 AddComponent,Please add a benzene ring to the molecule CCNc1ncc(Br)c(Oc2ccc(Br)cc2[N+](=O)[O-])n1.,CCNc1nc(Oc2ccc(Br)cc2[N+](=O)[O-])c(Br)c(-c2ccccc2)n1 -SubComponent,Substitute a CC(C)(C)[NH2+]CC(O)COC1CCCCC1 in the molecule hydroxyl with a nitro.,CC(C)(C)[NH2+]CC(COC1CCCCC1)NO -DelComponent,Modify the molecule nitrile by removing a COc1cccc2sc(CBr)c(C#N)c12.,COc1cccc2sc(CBr)cc12 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,CC(C)(C)[NH2+]CC(COC1CCCCC1)NO +DelComponent,Modify the molecule COc1cccc2sc(CBr)c(C#N)c12 by removing a nitrile.,COc1cccc2sc(CBr)cc12 LogP,Please modify the molecule O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 to decrease its LogP value.,O=C(Nc1nnc(-c2ccc(C(F)(F)S)cc2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 MR,Modify the molecule CC(C)N1CC(C(=O)NCCNC(=O)c2ccccc2Cl)CC1=O to decrease its MR value.,CC(C)N1CC(C(=O)NCCNC(=O)Cl)CC1=O QED,Modify the molecule CC(C)(C)C(NC(=O)c1cccn2c(-c3ccc(Nc4nccs4)cc3)nnc12)C(=O)[O-] to increase its QED value.,CC(C)(C)C(NC(=O)c1cccn2c(Nc3nccs3)nnc12)C(=O)[O-] @@ -3541,7 +3541,7 @@ BondNum,"The molecule is composed of 23 single bonds, 2 double bonds, 5 rotatabl FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 hydroxyl group, 1 ketone group, and 4 halo groups.",CC(=O)c1cc(F)ccc1N(CCO)CC(F)(F)F AddComponent,Add a hydroxyl to the molecule CC1SCCC[NH2+]C1c1cccc(Br)c1.,CC1SCC(O)C[NH2+]C1c1cccc(Br)c1 SubComponent,Please substitute a hydroxyl in the molecule CCCCCCCCCCCCCCCC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)[O-] with a halo.,CCCCCCCCCCCCCCCC(=O)NC1C(Cl)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)[O-] -DelComponent,Remove a N#Cc1c(NC(=O)COC(=O)Cn2cncn2)sc2c1CCCC2 from the molecule amide.,N#Cc1c(OC(=O)Cn2cncn2)sc2c1CCCC2 +DelComponent,Remove a amide from the molecule N#Cc1c(NC(=O)COC(=O)Cn2cncn2)sc2c1CCCC2.,N#Cc1c(OC(=O)Cn2cncn2)sc2c1CCCC2 LogP,Please optimize the molecule COc1ccccc1C(Cl)Cc1ccccc1F to have a lower LogP value.,COc1ccccc1C(Cl)Cc1ccccc1 MR,Modify the molecule O=C([O-])N1CCC(Sc2ccc3cc(Cl)ccc3c2)CC1 to decrease its MR value.,O=C([O-])N1CCC(Sc2ccc3ccccc3c2)CC1 QED,Please optimize the molecule CCCCCCc1cccc(N(c2cccc(CCCCCC)c2)c2ccc3c(c2)c2cc(CC)ccc2n3-c2ccc(C)cc2)c1 to have a lower QED value.,CCCCCCc1cccc(N(c2cccc(CCCCCC)c2)c2ccc3c(c2)c2cc(CC)ccc2n3-c2ccc(C)cc2-c2ccccc2)c1 @@ -3549,8 +3549,8 @@ AtomNum,"Please generate a molecule with 14 carbon atoms, 1 oxygen atom, and 4 n BondNum,"There is a molecule composed of 10 single bonds, 2 double bonds, 3 rotatable bonds, and 16 aromatic bonds.",COc1ccc(-c2coc3cc(OC(=O)N(C)C)cc(=O)c-3c2[O-])cc1 FunctionalGroup,"There is a molecule with 1 amide group, and 1 nitro group.",Cc1nn(CCC(=O)NCCC(C)[NH3+])c(C)c1[N+](=O)[O-] AddComponent,Modify the molecule CCOC(=O)C(=[N+]=[N-])C(=O)CCC1CCCCC(=O)C1 by adding a carboxyl.,[N-]=[N+]=C(C(=O)CCC1CCCCC(=O)C1)C(=O)OCCC(=O)O -SubComponent,Please substitute a CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)cc1 in the molecule halo with a thiol.,CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(S)cc2)cc1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1.,CCn1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21 +SubComponent,Please substitute a halo in the molecule CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2)cc1 with a thiol.,CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(S)cc2)cc1 +DelComponent,Modify the molecule Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1 by removing a benzene ring.,CCn1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21 LogP,Please modify the molecule Cc1ccc(C=Cc2ccc([O-])c3c2CC2([NH3+])CC4(N)C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C4(C#N)C(=O)C2C3=O)cc1 to increase its LogP value.,Cc1ccc(C=Cc2ccc([O-])c3c2CC2([NH3+])CC4(N)C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C4(Br)C(=O)C2C3=O)cc1 MR,Optimize the molecule O=C([O-])c1c(O)c(-c2ccc(Oc3ccccc3)cc2)nc2ccccc12 to have a lower MR value.,O=C([O-])c1c(O)c(-c2ccc(O)cc2)nc2ccccc12 QED,Optimize the molecule [NH3+]CCCNc1ncnc2sncc12 to have a higher QED value.,[NH3+]CCCc1ncnc2sncc12 @@ -3558,8 +3558,8 @@ AtomNum,"There is a molecule with 17 carbon atoms, 2 oxygen atoms, and 1 nitroge BondNum,"Please generate a molecule consisting 15 single bonds, 2 double bonds, 5 rotatable bonds, and 18 aromatic bonds.",COc1cc(Cl)cc(C2=C(O)C(=O)N(c3ccccc3Cl)C2c2ccc(F)cc2)c1OC FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 hydroxyl groups.",CCCC[NH+]1CCCC1Cc1ccc(O)c(O)c1 AddComponent,Modify the molecule [NH3+]Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)o1 by adding a hydroxyl.,[NH3+]Cc1ccc(C(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2O)o1 -SubComponent,Substitute a CSCCC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-] in the molecule hydroxyl with a thiol.,CSCCC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)[O-] -DelComponent,Please remove a COc1ccccc1CC(=O)N1CC[NH+](C)CC1C(N)=O from the molecule amide.,COc1ccccc1CC(=O)N1CC[NH+](C)C1 +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,CSCCC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)[O-] +DelComponent,Please remove a amide from the molecule COc1ccccc1CC(=O)N1CC[NH+](C)CC1C(N)=O.,COc1ccccc1CC(=O)N1CC[NH+](C)C1 LogP,Optimize the molecule COc1ccc(OC)c(-c2cc(C(=O)Cl)c(C)s2)c1 to have a lower LogP value.,COc1ccc(OC)c(-c2cc(C=O)c(C)s2)c1 MR,Modify the molecule CC1(C)CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CCS1=O to have a higher MR value.,CC1(C)CCN(C(=O)Cn2nnc(-c3ccc(NO)cc3)n2)CCS1=O QED,Optimize the molecule CCC=CC=CC(OC(C=CC=CCC)C1OC(CO)C(O)C(O)C1O)C1OC(CO)C(O)C(O)C1O to have a higher QED value.,CCC=CC=CC(OC(C=CC=CCC)C1OC(CO)C(O)C(O)C1O)C1OC(C)C(O)C(O)C1O @@ -3567,7 +3567,7 @@ AtomNum,"There is a molecule consisting of 13 carbon atoms, 4 oxygen atoms, 2 ni BondNum,"Please generate a molecule consisting 22 single bonds, 3 double bonds, and 3 rotatable bonds.",CC1(C)CCC(C(=O)NC2CS(=O)(=O)CC2N2CCOCC2)C1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 ketone group, 1 amide group, 1 amine group, 1 halo group, and 1 sulfone group.",CCC(c1ccc(C(N)=O)c(F)c1C(=O)c1c[nH]c2ncnc(NC(C)C)c12)S(=O)(=O)[O-] AddComponent,Add a benzene ring to the molecule Cc1ccc(-n2cnnn2)cc1NCc1ccccc1Cl.,Cc1ccc(-n2cnnn2)cc1NCc1cccc(-c2ccccc2)c1Cl -SubComponent,Please substitute a COc1cccc(-c2cc3ccc(O)c(C[NH+]4CCN(C)CC4)c3oc2=O)c1 in the molecule hydroxyl with a aldehyde.,CC(=O)c1ccc2cc(-c3cccc(OC)c3)c(=O)oc2c1C[NH+]1CCN(C)CC1 +SubComponent,Please substitute a hydroxyl in the molecule COc1cccc(-c2cc3ccc(O)c(C[NH+]4CCN(C)CC4)c3oc2=O)c1 with a aldehyde.,CC(=O)c1ccc2cc(-c3cccc(OC)c3)c(=O)oc2c1C[NH+]1CCN(C)CC1 DelComponent,Please remove a halo from the molecule CCc1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(=O)[O-].,CCc1noc(C)c1C(=O)Nc1ccccc1C(=O)[O-] LogP,Modify the molecule Cc1cc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4[nH+]3)cc2)c(C)cc1Cl to have a lower LogP value.,Cc1cc(S(=O)(=O)Nc2cn3ccsc3[nH+]2)c(C)cc1Cl MR,Please modify the molecule COc1ccc(CNc2ncnc3c2ccn3C2CC(C[NH+](CC(C)C)C3CC(CCC(=O)Nc4ccc(C(C)(C)C)cc4N)C3)C3OC(C)(C)OC32)c(C)c1 to decrease its MR value.,COc1ccc(CNc2ncnc3c2ccn3C2CC(C[NH+](CC(C)C)C3CC(CCC(=O)Nc4ccc(C(C)(C)C)cc4)C3)C3OC(C)(C)OC32)c(C)c1 @@ -3577,7 +3577,7 @@ BondNum,"The molecule has 13 single bonds, 3 double bonds, 8 rotatable bonds, an FunctionalGroup,"The molecule contains 1 halo group, and 1 sulfone group.",Cc1c(-c2nnc(S(=O)(=O)Cl)n2C)cnn1C AddComponent,Please add a amine to the molecule CCC(C)C(C)CC1CCC1C.,CCC(C)C(C)CC1(N)CCC1C SubComponent,Modify the molecule COc1ccc(Cl)cc1Nc1nncc(N2CCN(c3ccccn3)CC2)n1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(OC)c(Nc2nncc(N3CCN(c4ccccn4)CC3)n2)c1 -DelComponent,Please remove a CC(C)CC(O)c1ccc2c(c1)COC2 from the molecule hydroxyl.,CC(C)CCc1ccc2c(c1)COC2 +DelComponent,Please remove a hydroxyl from the molecule CC(C)CC(O)c1ccc2c(c1)COC2.,CC(C)CCc1ccc2c(c1)COC2 LogP,Please optimize the molecule CCOc1cc(N)cc(NCc2ccnc(OC)c2)c1 to have a higher LogP value.,CCOc1cc(N)cc(NCc2ccnc(OCc3ccccc3)c2)c1 MR,Optimize the molecule C=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(C)(C)C to have a higher MR value.,C=C(Nc1c(O)cc(Cl)cc1C(=O)c1ccccc1)C(C)(C)C QED,Modify the molecule CC1Cc2c(ccc3sc4ccccc4c23)C1O to have a lower QED value.,CC1Cc2ccc3sc4ccccc4c3c2C1 @@ -3586,7 +3586,7 @@ BondNum,"The molecule consists of 5 single bonds, 2 double bonds, 3 rotatable bo FunctionalGroup,"There is a molecule with 3 amine groups, 2 thioether groups, and 1 sulfide group.",C[NH+]=C(NCCCCSC)NCCc1cn2cccc(C)c2[nH+]1 AddComponent,Add a hydroxyl to the molecule c1ccc(-n2ccc3c2ccc2c4ccccc4n(-c4ccc(-c5cccnc5)cn4)c23)cc1.,Oc1cc2c(ccn2-c2ccccc2)c2c1c1ccccc1n2-c1ccc(-c2cccnc2)cn1 SubComponent,Substitute a halo in the molecule O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC(Oc2ncccc2Cl)C1 with a thiol.,O=S(=O)(c1cccc(C(F)(F)S)c1)N1CC(Oc2ncccc2Cl)C1 -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(C=CC(=O)OCC(=O)NC(=O)Nc2ccc(C)cc2C)cc1.,CCNC(=O)NC(=O)COC(=O)C=Cc1ccc(OC)cc1 +DelComponent,Modify the molecule COc1ccc(C=CC(=O)OCC(=O)NC(=O)Nc2ccc(C)cc2C)cc1 by removing a benzene ring.,CCNC(=O)NC(=O)COC(=O)C=Cc1ccc(OC)cc1 LogP,Optimize the molecule CCN(CC)C(=O)C1CC(=O)c2ccc(F)cc2S1 to have a lower LogP value.,CCN(CC)C(=O)C1CC(=O)c2ccc(O)cc2S1 MR,Modify the molecule CCN(CC1CCCCO1)C(=O)Nc1ccc(OC)c(NC(C)=O)c1 to have a lower MR value.,CCN(CC1CCCCO1)C(=O)Nc1ccc(OC)cc1 QED,Please optimize the molecule Cc1nnc2n1CC(C(=O)[O-])N(C(=O)C1CC(c3ccccc3)=NO1)C2 to have a higher QED value.,Cc1nnc2n1CC(C(=O)[O-])N(C(=O)C1CC(c3ccccc3O)=NO1)C2 @@ -3595,7 +3595,7 @@ BondNum,"Please generate a molecule with 11 single bonds, 1 double bond, 8 rotat FunctionalGroup,Please generate a molecule composed of and 1 benzene ring group.,CCCC1(CCC)CC[NH2+]CC1Cc1ccccc1 AddComponent,Add a carboxyl to the molecule CCC(C)N(C)C(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1.,CCC(C)N(C)C(=O)c1ccc(N2CCCCC2C(=O)O)c(S(=O)(=O)N2CCCCC2)c1 SubComponent,Substitute a halo in the molecule Cc1cc2c(c3c1C(=O)C(=Cc1ccc(-c4ccccc4)cc1)O3)C[NH+](CCc1ccc(Cl)cc1)CO2 with a hydroxyl.,Cc1cc2c(c3c1C(=O)C(=Cc1ccc(-c4ccccc4)cc1)O3)C[NH+](CCc1ccc(O)cc1)CO2 -DelComponent,Modify the molecule benzene ring by removing a NC1C[NH2+]C(C(O)Nc2cccc(-c3ccccc3)c2)C1.,NC1C[NH2+]C(C(O)Nc2ccccc2)C1 +DelComponent,Modify the molecule NC1C[NH2+]C(C(O)Nc2cccc(-c3ccccc3)c2)C1 by removing a benzene ring.,NC1C[NH2+]C(C(O)Nc2ccccc2)C1 LogP,Modify the molecule O=P1(Nc2ccccc2C(F)(F)F)C=C(c2ccccc2)OC(c2ccccc2)=C1 to have a lower LogP value.,O=CCc1ccccc1C1=CP(=O)(Nc2ccccc2C(F)(F)F)C=C(c2ccccc2)O1 MR,Modify the molecule CCn1c(SC(C)C(=O)Nc2c(F)cccc2F)nnc1-c1ccoc1C to have a higher MR value.,CCn1c(SC(C)C(=O)Nc2c(F)cccc2C(=O)[OH])nnc1-c1ccoc1C QED,Please modify the molecule CC(C)(CC(C1CC1)C1CCC=CO1)S(N)=O to increase its QED value.,CC(C)(CC(C1CC1)C1OC=CCC1c1ccccc1)S(N)=O @@ -3612,8 +3612,8 @@ AtomNum,"Please generate a molecule composed of 14 carbon atoms, 1 oxygen atom, BondNum,"Please generate a molecule composed of 10 single bonds, 5 rotatable bonds, and 12 aromatic bonds.",COc1cc(N(C)Cc2ncc(C)c(OC)c2C)ncn1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 amide groups, 3 amine groups, and 1 halo group.",Nc1cc2nc(C(=O)NC3CCc4cc(-c5nn[n-]n5)ccc43)cc(C(=O)NCc3ccc(F)c(Nc4c(N)c(=O)c4=O)c3)n2n1 AddComponent,Please add a hydroxyl to the molecule CCC1CN(C(C)c2ccncc2)C(C)C[NH2+]1.,CCC1CN(C(C)c2ccnc(O)c2)C(C)C[NH2+]1 -SubComponent,Please substitute a CCOC(=O)C=C(CCCOCc1ccc(OC)cc1)C(=CC(O)CC1C2OC(C)(CI)C1CC=C2C)CCCO[Si](C(C)C)(C(C)C)C(C)C in the molecule hydroxyl with a carboxyl.,CCOC(=O)C=C(CCCOCc1ccc(OC)cc1)C(=CC(CC1C2OC(C)(CI)C1CC=C2C)C(=O)[OH])CCCO[Si](C(C)C)(C(C)C)C(C)C -DelComponent,Modify the molecule halo by removing a O=S(=O)(NCC1CC[NH2+]CC1)c1c(F)cccc1F.,O=S(=O)(NCC1CC[NH2+]CC1)c1ccccc1F +SubComponent,Please substitute a hydroxyl in the molecule CCOC(=O)C=C(CCCOCc1ccc(OC)cc1)C(=CC(O)CC1C2OC(C)(CI)C1CC=C2C)CCCO[Si](C(C)C)(C(C)C)C(C)C with a carboxyl.,CCOC(=O)C=C(CCCOCc1ccc(OC)cc1)C(=CC(CC1C2OC(C)(CI)C1CC=C2C)C(=O)[OH])CCCO[Si](C(C)C)(C(C)C)C(C)C +DelComponent,Modify the molecule O=S(=O)(NCC1CC[NH2+]CC1)c1c(F)cccc1F by removing a halo.,O=S(=O)(NCC1CC[NH2+]CC1)c1ccccc1F LogP,Modify the molecule Cc1ccccc1C(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)NC(C)C)c3)CC2)C(C)C)c1 to decrease its LogP value.,Cc1ccccc1C(=O)N(Cl)NC(=O)C(NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC(C)C)c2)CC1)C(C)C MR,Modify the molecule COC1(C)CCCCC1[Se]C1C(=NO)C2(C)CCC1C2(C)C to increase its MR value.,CC(=O)N=C1C([Se]C2CCCCC2(C)OC)C2CCC1(C)C2(C)C QED,Modify the molecule CC[NH+](CC)Cc1ccc(C(=O)NCC(O)(CC)CC)o1 to decrease its QED value.,CC[NH+](CC)Cc1ccc(C(=O)NCC(CC)(CC)C(=O)[OH])o1 @@ -3621,7 +3621,7 @@ AtomNum,There is a molecule consisting of 13 carbon atoms.,C1=CC2=CC(=C1)C2c1ccc BondNum,"Please generate a molecule consisting 12 single bonds, 1 double bond, 2 rotatable bonds, and 6 aromatic bonds.",Cc1c(O)cccc1C(=O)NC1CCC(C)CC1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 2 amide groups, and 2 halo groups.",Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)NC1CCC(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)CC1 AddComponent,Please add a benzene ring to the molecule CCCC(O)(CCC)CNC(=O)c1ccccc1-c1ccccc1C(=O)[O-].,CCCC(O)(CCC)CNC(=O)c1c(-c2ccccc2)cccc1-c1ccccc1C(=O)[O-] -SubComponent,Modify the molecule halo by substituting a O=C(NCC1CCOC1c1ccccc1)c1ccncc1Cl with a thiol.,O=C(NCC1CCOC1c1ccccc1)c1ccncc1S +SubComponent,Modify the molecule O=C(NCC1CCOC1c1ccccc1)c1ccncc1Cl by substituting a halo with a thiol.,O=C(NCC1CCOC1c1ccccc1)c1ccncc1S DelComponent,Remove a benzene ring from the molecule Cc1cccc(CS(=O)(=O)N(CC2CCCO2)c2ccccc2)c1.,Cc1cccc(CS(=O)(=O)NCC2CCCO2)c1 LogP,Please optimize the molecule CC1CCC(OCCC2CCCC2O)CC1 to have a higher LogP value.,CC1CCC(OCCC2CCCC2)CC1 MR,Please optimize the molecule CC(=CC(=O)N(C)C(C)c1cc2ccccc2o1)c1ccc(F)cc1 to have a lower MR value.,CC(F)=CC(=O)N(C)C(C)c1cc2ccccc2o1 @@ -3630,7 +3630,7 @@ AtomNum,"There is a molecule with 7 carbon atoms, 1 oxygen atom, 1 nitrogen atom BondNum,"The molecule is composed of 17 single bonds, 2 double bonds, and 12 rotatable bonds.",[NH3+]C(CCCCB(O)O)(CCC[NH2+]CC(=O)[O-])C(=O)[O-] FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 amide group.",CCCCNC(=O)c1ccc(C[NH2+]Cc2cn(C)nc2-c2ccncc2)cc1 AddComponent,Add a hydroxyl to the molecule CNc1cc(C(=O)N2CCOC3CCCCC32)cc(C)n1.,CNc1cc(C(=O)N2CCOC3CCCCC32)cc(CO)n1 -SubComponent,Modify the molecule halo by substituting a CC1CCN(C2(F)CN(C=O)C2)C(c2[nH+]cc3cnc4[nH]ccc4n23)C1 with a carboxyl.,CC1CCN(C2(C(=O)[OH])CN(C=O)C2)C(c2[nH+]cc3cnc4[nH]ccc4n23)C1 +SubComponent,Modify the molecule CC1CCN(C2(F)CN(C=O)C2)C(c2[nH+]cc3cnc4[nH]ccc4n23)C1 by substituting a halo with a carboxyl.,CC1CCN(C2(C(=O)[OH])CN(C=O)C2)C(c2[nH+]cc3cnc4[nH]ccc4n23)C1 DelComponent,Remove a hydroxyl from the molecule COc1ccc(-c2cc(COC(=O)c3ccc(CO)cc3)on2)cc1.,COc1ccc(-c2cc(COC(=O)c3ccc(C)cc3)on2)cc1 LogP,Modify the molecule [NH3+]C1CN(C(=O)CNC(=O)CC2CCCCC2)CC1c1ccccc1 to have a lower LogP value.,[NH3+]C1CN(C(=O)CNC(=O)CC2CCCC(O)C2)CC1c1ccccc1 MR,Optimize the molecule CC(C)C1=CC(c2cc(C(C)C)cc(C(C)C)c2)=CC(C(C)C)C1(N)[NH3+] to have a higher MR value.,CC(C)C1=CC(c2cc(C(C)C)cc(C(C)(C)O)c2)=CC(C(C)C)C1(N)[NH3+] @@ -3639,7 +3639,7 @@ AtomNum,"Please generate a molecule consisting 20 carbon atoms, 1 oxygen atom, 5 BondNum,"The molecule is composed of 10 single bonds, 6 rotatable bonds, and 16 aromatic bonds.",COc1cccc(CSc2nnc(-c3ccc(Br)o3)n2C(C)C)c1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 thioether group, and 1 sulfide group.",CCCSC(=S)N1CCC(c2ccccc2)CC1 AddComponent,Add a hydroxyl to the molecule Cc1ccc(C(C)C)cc1C(C)(C)C(=O)NN(C)C.,Cc1ccc(C(C)C)cc1C(C)(C)C(=O)NN(C)CO -SubComponent,Please substitute a Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3C)n2)c(C)c1 in the molecule halo with a nitrile.,Cc1ccc(NC(=O)c2nc(-c3ccc(C#N)cc3)n(-c3cccc(Cl)c3C)n2)c(C)c1 +SubComponent,Please substitute a halo in the molecule Cc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3C)n2)c(C)c1 with a nitrile.,Cc1ccc(NC(=O)c2nc(-c3ccc(C#N)cc3)n(-c3cccc(Cl)c3C)n2)c(C)c1 DelComponent,Please remove a halo from the molecule CC1CC(C)C(C)N(c2ccc(C[NH3+])c(F)c2F)C1.,CC1CC(C)C(C)N(c2ccc(C[NH3+])c(F)c2)C1 LogP,Please modify the molecule [NH3+]CC(O)c1cncc2ccncc12 to decrease its LogP value.,Nc1ncc(C(O)C[NH3+])c2cnccc12 MR,Modify the molecule Cn1c(-c2ccc(-c3nccs3)cc2)c[nH+]c1C(Cc1ccccn1)N(C=O)c1cc2cc(Cl)ccc2o1 to decrease its MR value.,Cn1c(-c2ccc(-c3nccs3)cc2)c[nH+]c1C(Cc1ccccn1)N(C=O)c1cc2ccccc2o1 @@ -3657,7 +3657,7 @@ AtomNum,"There is a molecule consisting of 13 carbon atoms, 1 oxygen atom, and 2 BondNum,"The molecule consists of 7 single bonds, 2 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",O=C(OCc1ccccc1[N+](=O)[O-])c1cccc(Br)c1 FunctionalGroup,"The molecule has 2 benzene ring groups, and 1 amine group.",c1ccc(C(CCNCC[NH2+]C2CC3CCC2C3)c2ccccc2)cc1 AddComponent,Modify the molecule CC1C[NH+](C(CC(=O)[O-])C(C)(C)C)C1 by adding a benzene ring.,CC1C[NH+](C(CC(=O)[O-])C(C)(C)Cc2ccccc2)C1 -SubComponent,Please substitute a Nc1cc(NC(=O)C[NH+]2CCN(c3ccccn3)CC2)ccc1Cl in the molecule halo with a aldehyde.,CC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1N +SubComponent,Please substitute a halo in the molecule Nc1cc(NC(=O)C[NH+]2CCN(c3ccccn3)CC2)ccc1Cl with a aldehyde.,CC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1N DelComponent,Remove a amide from the molecule CCOC(=O)c1c(NC(=O)c2sc3ncn(CC)c(=O)c3c2C)sc2c1CCCC2.,CCOC(=O)c1c(-c2(C)c3c(=O)n(CC)cnc3s-2)sc2c1CCCC2 LogP,Please modify the molecule OC(C1CC[NH+](Cc2cn[nH]c2-c2ccccc2)CC1)C(F)(F)F to decrease its LogP value.,OC(C(F)F)C1CC[NH+](Cc2cn[nH]c2-c2ccccc2)CC1 MR,Modify the molecule Nc1cc(Br)ccc1NCCCOc1ccccc1 to increase its MR value.,Nc1cc(Br)ccc1NCCCOc1cccc(-c2ccccc2)c1 @@ -3666,7 +3666,7 @@ AtomNum,"The molecule contains 14 carbon atoms, 2 oxygen atoms, 4 nitrogen atoms BondNum,"The molecule contains 19 single bonds, 1 triple bond, and 8 rotatable bonds.",CCNC(C)(C#N)CCCN1CC[NH+](CC(C)C)CC1 FunctionalGroup,There is a molecule composed of and 2 halo groups.,CCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCCBr)Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCCCBr)C2 AddComponent,Modify the molecule O=C(CCCc1ccc(Cl)cc1)Nc1cnn(CC(=O)NC2CCCC2)c1 by adding a aldehyde.,O=CCC1CCC(NC(=O)Cn2cc(NC(=O)CCCc3ccc(Cl)cc3)cn2)C1 -SubComponent,Substitute a O=C([O-])CC1(CNC(=O)N(CCO)C2CC2)CCCCC1 in the molecule hydroxyl with a halo.,O=C([O-])CC1(CNC(=O)N(CCI)C2CC2)CCCCC1 +SubComponent,Substitute a hydroxyl in the molecule with a halo.,O=C([O-])CC1(CNC(=O)N(CCI)C2CC2)CCCCC1 DelComponent,Remove a benzene ring from the molecule COCC(N)CS(=O)c1ccccc1Cl.,COCC(N)CS(=O)Cl LogP,Modify the molecule O=C(C=CC(=O)c1ccc(Br)cc1)NC1CCCC1 to decrease its LogP value.,O=C(C=CC(=O)c1ccc(C(=O)[OH])cc1)NC1CCCC1 MR,Modify the molecule Cc1cccc2c1CC[N+](C(=O)CCC(=O)[O-])(c1ccccc1Cl)C2c1ccccc1 to have a higher MR value.,Cc1cccc2c1CC[N+](C(=O)CCC(=O)[O-])(c1ccccc1NO)C2c1ccccc1 @@ -3676,7 +3676,7 @@ BondNum,"The molecule contains 11 single bonds, 3 double bonds, 4 rotatable bond FunctionalGroup,The molecule consists of and 1 halo group.,C[NH+](C)C1CCN(C2CCc3cccc(F)c32)C1 AddComponent,Add a hydroxyl to the molecule O=C(CN1C(=O)c2ccccc2C1=O)Nc1cnc(-n2ccnc2)nc1.,O=C(CN1C(=O)c2ccccc2C1=O)Nc1cnc(-n2ccnc2O)nc1 SubComponent,Modify the molecule Cn1ncc(CNc2cnn(CCO)c2)c1C(F)(F)F by substituting a halo with a aldehyde.,CC(=O)C(F)(F)c1c(CNc2cnn(CCO)c2)cnn1C -DelComponent,Modify the molecule hydroxyl by removing a Cn1cnc(C[NH+]2CCC3(CC2)Oc2c(O)cccc2C2OCCCC23)c1.,Cn1cnc(C[NH+]2CCC3(CC2)Oc2ccccc2C2OCCCC23)c1 +DelComponent,Modify the molecule Cn1cnc(C[NH+]2CCC3(CC2)Oc2c(O)cccc2C2OCCCC23)c1 by removing a hydroxyl.,Cn1cnc(C[NH+]2CCC3(CC2)Oc2ccccc2C2OCCCC23)c1 LogP,Please optimize the molecule Cc1cc(C)c2onc(CC(=O)Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)c2c1 to have a lower LogP value.,Cc1cc(C)c2onc(CC(=O)NC(=O)N3CC[NH+](C)CC3)c2c1 MR,Modify the molecule CC(=O)NC(Cc1ccccc1)C(=O)NC1CC(=O)NCCCCC(C(N)=O)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC1=O to decrease its MR value.,CC(=O)NC(Cc1ccccc1)C(=O)NC1CC(=O)NCCCCC(C(N)=O)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC[NH+]=C(N)N)N(Cc2ccccc2)C(=O)C(Cc2cnc[nH]2)NC1=O QED,Optimize the molecule N#Cc1cccc(NC(=O)Nc2cccc3ccoc23)c1 to have a lower QED value.,ONc1cccc(NC(=O)Nc2cccc3ccoc23)c1 @@ -3694,7 +3694,7 @@ BondNum,"Please generate a molecule consisting 11 single bonds, 1 double bond, 5 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 ester group, and 1 sulfone group.",CCOc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 AddComponent,Add a hydroxyl to the molecule C[NH+]1CC(NC(=O)c2ccc(F)c(-c3ccc(NCCC(F)Cc4ncccc4F)nn3)c2)C1.,C[NH+]1CC(NC(=O)c2cc(-c3ccc(NCCC(F)Cc4ncccc4F)nn3)c(F)cc2O)C1 SubComponent,Substitute a halo in the molecule CCn1nc(C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)c(=O)c2cc(F)ccc21 with a aldehyde.,CC(=O)c1cccc(C[NH+]2CCN(C(=O)c3nn(CC)c4ccc(F)cc4c3=O)CC2)c1 -DelComponent,Please remove a CCc1ccc(C(NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)C(C)C)cc1 from the molecule benzene ring.,CCC(NC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1)C(C)C +DelComponent,Please remove a benzene ring from the molecule CCc1ccc(C(NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)C(C)C)cc1.,CCC(NC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1)C(C)C LogP,Please modify the molecule Cc1cc(C(=O)NC2CCN(C(=O)CCOc3ccccc3)CC2)no1 to decrease its LogP value.,Cc1cc(C(=O)NC2CCN(C(=O)CCOc3ccccc3O)CC2)no1 MR,Optimize the molecule Nc1ncc(Cl)cc1C(=O)c1nccc2ccccc12 to have a lower MR value.,Nc1ncccc1C(=O)c1nccc2ccccc12 QED,Modify the molecule COc1ccc(Cl)cc1C1[NH2+]Cc2ccccc21 to have a lower QED value.,COc1ccccc1C1[NH2+]Cc2ccccc21 @@ -3703,7 +3703,7 @@ BondNum,"Please generate a molecule consisting 24 single bonds, 2 double bonds, FunctionalGroup,The molecule has and 1 benzene ring group.,CC(C)CCCOc1cccc(C[NH3+])c1 AddComponent,Please add a benzene ring to the molecule COc1ccccc1C(=O)N1Cc2ccccc2CC1C(=O)[O-].,COc1ccccc1C(=O)N1Cc2cc(-c3ccccc3)ccc2CC1C(=O)[O-] SubComponent,Modify the molecule O=C(CCC1CC1)c1ccc(CBr)cc1 by substituting a halo with a nitro.,ONCc1ccc(C(=O)CCC2CC2)cc1 -DelComponent,Please remove a C=C1c2ccccc2C(=O)N1CC(=O)OCc1cc(=O)oc2cc(NC(C)=O)ccc12 from the molecule amide.,C=C1c2ccccc2C(=O)N1CC(=O)OCc1cc(=O)oc2ccccc12 +DelComponent,Please remove a amide from the molecule C=C1c2ccccc2C(=O)N1CC(=O)OCc1cc(=O)oc2cc(NC(C)=O)ccc12.,C=C1c2ccccc2C(=O)N1CC(=O)OCc1cc(=O)oc2ccccc12 LogP,Please modify the molecule O=C(NNC(=O)C1CCN(C(=O)N2CCCC2)CC1)c1ccc(Br)cc1 to decrease its LogP value.,ONc1ccc(C(=O)NNC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 MR,Modify the molecule CCNc1ncc(COc2c(F)cccc2[N+](=O)[O-])s1 to increase its MR value.,CCNc1ncc(COc2ccccc2[N+](=O)[O-])s1 QED,Modify the molecule CCCCCn1ccc(OCC(O)CN2CC[NH2+]CC2)n1 to increase its QED value.,CCCCCn1ccc(OCC(F)CN2CC[NH2+]CC2)n1 @@ -3721,7 +3721,7 @@ BondNum,"The molecule contains 13 single bonds, 2 double bonds, 6 rotatable bond FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 2 halo groups.",O=C([O-])C1CCCCN1C(=O)c1cc(Cl)ccc1I AddComponent,Modify the molecule Cc1ccc(NC2CCCc3sccc32)cc1C(F)(F)F by adding a hydroxyl.,Cc1ccc(NC2CCCc3sc(O)cc32)cc1C(F)(F)F SubComponent,Please substitute a halo in the molecule CC([NH2+]C(C)c1ccc(Cl)cc1Cl)c1ccc(F)c(Cl)c1 with a nitrile.,CC([NH2+]C(C)c1ccc(C#N)cc1Cl)c1ccc(F)c(Cl)c1 -DelComponent,Remove a Cc1cccc(NC2CCN(C(=O)NCC3([NH3+])C4CC5CC(C4)CC3C5)CC2)c1 from the molecule amine.,Cc1cccc(C2CCN(C(=O)NCC3([NH3+])C4CC5CC(C4)CC3C5)CC2)c1 +DelComponent,Remove a amine from the molecule Cc1cccc(NC2CCN(C(=O)NCC3([NH3+])C4CC5CC(C4)CC3C5)CC2)c1.,Cc1cccc(C2CCN(C(=O)NCC3([NH3+])C4CC5CC(C4)CC3C5)CC2)c1 LogP,Optimize the molecule CCC(C)(C)NC(=O)c1cnc(-c2ccccc2Cl)s1 to have a lower LogP value.,CCC(C)(C)NC(=O)c1cnc(-c2ccccc2S)s1 MR,Please modify the molecule [NH3+]Cc1cccc(N2CC3CC2CS3(=O)=O)c1 to decrease its MR value.,[NH3+]CN1CC2CC1CS2(=O)=O QED,Modify the molecule C[NH2+]C(Cc1cccs1)c1ccc2nccnc2c1 to decrease its QED value.,C[NH2+]C(Cc1sccc1-c1ccccc1)c1ccc2nccnc2c1 @@ -3730,7 +3730,7 @@ BondNum,"There is a molecule with 8 single bonds, 3 double bonds, 1 triple bond, FunctionalGroup,"The molecule contains 1 benzene ring group, 1 hydroxyl group, 1 ketone group, and 1 nitro group.",CC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)c1cccc([N+](=O)[O-])c1 AddComponent,Modify the molecule O=C(CCC1CCCC[NH2+]1)NCCc1cnc[nH]1 by adding a benzene ring.,O=C(CCC1CCCC[NH2+]1)NCCc1cnc(-c2ccccc2)[nH]1 SubComponent,Please substitute a halo in the molecule O=C([O-])C=Cc1cccc(F)c1OCc1cccc(Cl)c1 with a aldehyde.,CC(=O)c1cccc(C=CC(=O)[O-])c1OCc1cccc(Cl)c1 -DelComponent,Remove a CC(=O)N(c1ccccc1)c1nc(C=CC(=O)Nc2ccccc2-c2ccccc2)cs1 from the molecule benzene ring.,CC(=O)Nc1nc(C=CC(=O)Nc2ccccc2-c2ccccc2)cs1 +DelComponent,Remove a benzene ring from the molecule CC(=O)N(c1ccccc1)c1nc(C=CC(=O)Nc2ccccc2-c2ccccc2)cs1.,CC(=O)Nc1nc(C=CC(=O)Nc2ccccc2-c2ccccc2)cs1 LogP,Please modify the molecule CN(Cc1ccc(C#N)cc1)c1ncc(C(N)=O)cc1Cl to decrease its LogP value.,CC(=O)c1cc(C(N)=O)cnc1N(C)Cc1ccc(C#N)cc1 MR,Optimize the molecule C=CCCC(O)C[NH+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 to have a lower MR value.,C=CCCCC[NH+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 QED,Modify the molecule Cc1cc(C)cc(-c2[nH]nc(OCC(C)(C)C(=O)N3CCCC3)c2CC[NH2+]CCCCc2ccncc2)c1 to have a lower QED value.,Cc1cc(C)cc(-c2[nH]nc(OCCCC3CCC3)c2CC[NH2+]CCCCc2ccncc2)c1 @@ -3739,7 +3739,7 @@ BondNum,"The molecule contains 7 single bonds, 2 double bonds, 5 rotatable bonds FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 2 amide groups, and 1 sulfide group.",O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2)c1=O)NCc1cccs1 AddComponent,Modify the molecule Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1[nH]c3ccc(Cl)cc3c1C)C2 by adding a amine.,Cc1ncc2c(c1CNC(=O)c1ccsc1)CC(N)N(C(=O)c1[nH]c3ccc(Cl)cc3c1C)C2 SubComponent,Modify the molecule CCC(=O)Nc1cccc(Cl)c1COc1ccc(C)cc1Br by substituting a halo with a nitrile.,CCC(=O)Nc1cccc(C#N)c1COc1ccc(C)cc1Br -DelComponent,Modify the molecule amide by removing a COc1cc(NC(=O)N2CCC(N3C(=O)CSC3=O)CC2)cc(OC)c1OC.,COc1cc(NC(=O)N2CCC(C(=O)S)CC2)cc(OC)c1OC +DelComponent,Modify the molecule COc1cc(NC(=O)N2CCC(N3C(=O)CSC3=O)CC2)cc(OC)c1OC by removing a amide.,COc1cc(NC(=O)N2CCC(C(=O)S)CC2)cc(OC)c1OC LogP,Modify the molecule O=C(NCc1ccccc1)c1ccccc1N=c1ssnc1Cl to have a lower LogP value.,CC(=O)c1nssc1=Nc1ccccc1C(=O)NCc1ccccc1 MR,Optimize the molecule C=CCOc1cccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 to have a higher MR value.,C=CCOc1cccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)C#N)c3)c2)c1 QED,Please optimize the molecule Cc1ccc(NC(=O)c2oc3c(c2C)C(=NNC(=O)c2ccc(Br)cc2)CCC3)c(C)c1 to have a lower QED value.,Cc1ccc(NC(=O)c2oc3c(c2C)C(=NNC(=O)c2ccc(Br)cc2)C(O)CC3)c(C)c1 @@ -3748,7 +3748,7 @@ BondNum,"Please generate a molecule with 7 single bonds, 1 double bond, 3 rotata FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 amide group.",C[NH+](C)Cc1ccccc1CNC(=O)C1([NH3+])CC1 AddComponent,Modify the molecule Cc1ccccc1C1CC(O)C(O)C1NC(=O)C1CCOCC1 by adding a hydroxyl.,Cc1ccccc1C1CC(O)C(O)C1NC(=O)C1(O)CCOCC1 SubComponent,Modify the molecule CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCC(O)C2)cc1 by substituting a hydroxyl with a aldehyde.,CC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)C1 -DelComponent,Modify the molecule benzene ring by removing a CCCCc1ccc(N2C(=O)C(O)=C(c3cccc(OCC(C)C)c3)C2c2cc(Cl)c(OC)c(OC)c2)cc1.,CCCCc1ccc(N2C(=O)C(O)=C(OCC(C)C)C2c2cc(Cl)c(OC)c(OC)c2)cc1 +DelComponent,Modify the molecule CCCCc1ccc(N2C(=O)C(O)=C(c3cccc(OCC(C)C)c3)C2c2cc(Cl)c(OC)c(OC)c2)cc1 by removing a benzene ring.,CCCCc1ccc(N2C(=O)C(O)=C(OCC(C)C)C2c2cc(Cl)c(OC)c(OC)c2)cc1 LogP,Please modify the molecule COc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)ncc1C(=O)Nc1ccc(F)c(C(N)=O)c1 to decrease its LogP value.,COc1cc(OC(F)(F)NO)ccc1Oc1cc(C(F)(F)F)ncc1C(=O)Nc1ccc(F)c(C(N)=O)c1 MR,Optimize the molecule CN(C)C(=O)c1ccc(N)c(NC2CC[NH+](C)C2)c1 to have a higher MR value.,CN(C)C(=O)c1ccc(N)c(NC2C[NH+](C)CC2O)c1 QED,Please optimize the molecule NNC(c1occc1Br)c1sccc1Cl to have a lower QED value.,NNC(c1cccs1)c1occc1Br @@ -3774,8 +3774,8 @@ AtomNum,"There is a molecule composed of 20 carbon atoms, 1 oxygen atom, and 2 n BondNum,"Please generate a molecule with 30 single bonds, 3 double bonds, 8 rotatable bonds, and 18 aromatic bonds.",CCOC(=O)N(Cc1ccccc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(OC)cc3)CC(O)CCC(C)=CCCC21C FunctionalGroup,"The molecule consists of 1 halo group, and 1 sulfide group.",Cc1sc2ccc(Cl)c3c2c1C[NH+](C)CC3 AddComponent,Modify the molecule CCOc1ccc(-c2cccc(S(=O)(=O)Cl)c2)cc1 by adding a benzene ring.,CCOc1ccc(-c2cccc(S(=O)(=O)Cl)c2)cc1-c1ccccc1 -SubComponent,Substitute a CCOC(=O)CN(CCOC)C(=O)c1cc(Br)cn1CC in the molecule halo with a nitro.,CCOC(=O)CN(CCOC)C(=O)c1cc(NO)cn1CC -DelComponent,Please remove a CCC(CC(=O)[O-])NS(=O)(=O)c1ccccc1 from the molecule amine.,CCC(CC(=O)[O-])S(=O)(=O)c1ccccc1 +SubComponent,Substitute a halo in the molecule with a nitro.,CCOC(=O)CN(CCOC)C(=O)c1cc(NO)cn1CC +DelComponent,Please remove a amine from the molecule CCC(CC(=O)[O-])NS(=O)(=O)c1ccccc1.,CCC(CC(=O)[O-])S(=O)(=O)c1ccccc1 LogP,Optimize the molecule NC(=O)c1ccc(C(F)(F)F)nc1Oc1ccccc1Cl to have a lower LogP value.,NC(=O)c1ccc(C(F)(F)F)nc1Oc1ccccc1 MR,Modify the molecule CC(=O)CCN1CC(=O)N(C2CC2)C1=O to decrease its MR value.,CC(=O)CCN(C=O)C1CC1 QED,Please modify the molecule COCCCOc1ccc(Cl)cc1CN1CCc2c(OC(=O)[O-])cccc21 to increase its QED value.,COCCCOc1ccc(O)cc1CN1CCc2c(OC(=O)[O-])cccc21 @@ -3783,7 +3783,7 @@ AtomNum,"The molecule consists of 25 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"Please generate a molecule consisting 10 single bonds, 2 double bonds, 7 rotatable bonds, and 22 aromatic bonds.",Cc1c(C=NNC(=O)COc2ccccc2)c2ccccc2n1Cc1ccccc1Cl FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 halo group.",CCC1CCCCN1c1cc(Cl)ccc1C=CC(=O)[O-] AddComponent,Modify the molecule COc1cccc(OC)c1C([O-])=C1C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1cccc(O)c1 by adding a benzene ring.,COc1cccc(OCc2ccccc2)c1C([O-])=C1C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1cccc(O)c1 -SubComponent,Please substitute a CC(NS(=O)(=O)c1ccc(C#N)s1)c1cccs1 in the molecule nitrile with a halo.,CC(NS(=O)(=O)c1ccc(Br)s1)c1cccs1 +SubComponent,Please substitute a nitrile in the molecule CC(NS(=O)(=O)c1ccc(C#N)s1)c1cccs1 with a halo.,CC(NS(=O)(=O)c1ccc(Br)s1)c1cccs1 DelComponent,Please remove a benzene ring from the molecule CC(C)N(c1ccccc1)P(=O)(OCCCOC(=O)OCc1ccccc1)OCCCOC(=O)OCc1ccccc1.,COC(=O)OCCCOP(=O)(OCCCOC(=O)OCc1ccccc1)N(c1ccccc1)C(C)C LogP,Please optimize the molecule CC1(C)C2CCC(C[NH2+]CCNCC[NH+]3CCOCC3)C1C2 to have a higher LogP value.,CC1(C)C2CCC(C[NH2+]CCCC[NH+]3CCOCC3)C1C2 MR,Modify the molecule CCn1ncc(Cl)c1CN(C)C(=O)c1ccc(COc2ccc(OC)cc2)cc1 to have a lower MR value.,CCn1nccc1CN(C)C(=O)c1ccc(COc2ccc(OC)cc2)cc1 @@ -3792,8 +3792,8 @@ AtomNum,"There is a molecule composed of 18 carbon atoms, 1 oxygen atom, 1 nitro BondNum,"The molecule contains 15 single bonds, 2 double bonds, 7 rotatable bonds, and 5 aromatic bonds.",COC1CC(NS(=O)(=O)c2c[nH]c(C[NH2+]C3CC3)c2)C1 FunctionalGroup,The molecule has and 1 nitro group.,O=[N+]([O-])c1cn(Cc2nc(-c3ccco3)no2)cn1 AddComponent,Add a hydroxyl to the molecule C[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OC(=O)c2ccc(S(N)(=O)=O)cc2)cc1.,C[N+](C)(CO)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 -SubComponent,Please substitute a O=C(NC1CCCCCC1CO)c1cccc(F)c1F in the molecule halo with a nitro.,ONc1cccc(C(=O)NC2CCCCCC2CO)c1F -DelComponent,Modify the molecule benzene ring by removing a C=CCCCCC(CN(C=O)OCc1ccccc1)C(=O)[O-].,C=CCCCCC(CN(C=O)OC)C(=O)[O-] +SubComponent,Please substitute a halo in the molecule O=C(NC1CCCCCC1CO)c1cccc(F)c1F with a nitro.,ONc1cccc(C(=O)NC2CCCCCC2CO)c1F +DelComponent,Modify the molecule C=CCCCCC(CN(C=O)OCc1ccccc1)C(=O)[O-] by removing a benzene ring.,C=CCCCCC(CN(C=O)OC)C(=O)[O-] LogP,Please optimize the molecule COc1ccc(N(CCc2cccnc2)c2cccc(C(=O)[O-])c2)cc1OC1CCCC1 to have a lower LogP value.,COc1ccc(N(CCc2cccnc2)c2cc(C(=O)[O-])ccc2O)cc1OC1CCCC1 MR,Modify the molecule CCC(C(N)=S)S(=O)(=O)NCc1ccc(C(F)(F)F)cc1 to have a higher MR value.,CCC(C(N)=S)S(=O)(=O)NCc1ccc(C(O)(F)F)cc1 QED,Please modify the molecule O=[P+](c1ccc2sc3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3c2c1)C(c1ccccc1)c1ccccc1 to increase its QED value.,O=[P+](c1ccc2sc3ccc([PH](=O)c4ccccc4)cc3c2c1)C(c1ccccc1)c1ccccc1 @@ -3801,7 +3801,7 @@ AtomNum,"The molecule contains 14 carbon atoms, 1 oxygen atom, and 5 nitrogen at BondNum,"The molecule has 13 single bonds, 4 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",O=C(CCN=C1NS(=O)(=O)c2ccccc21)NCCSc1ccc(Cl)cc1 FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 aldehyde group, 1 amine group, and 1 halo group.",Cc1ccc(-c2nn(-c3ccc(Br)cc3)c(N)c2C=O)cc1 AddComponent,Add a carboxyl to the molecule CCC(CC[NH+]1CCCCC1)COc1cccc(-c2ccccc2)c1.,CCC(CC[NH+]1CCCC(C(=O)O)C1)COc1cccc(-c2ccccc2)c1 -SubComponent,Substitute a Clc1ccc2[nH]c3c(c2c1)CCCC3Nc1ncccn1 in the molecule halo with a hydroxyl.,Oc1ccc2[nH]c3c(c2c1)CCCC3Nc1ncccn1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,Oc1ccc2[nH]c3c(c2c1)CCCC3Nc1ncccn1 DelComponent,Please remove a hydroxyl from the molecule COC(=O)c1sc(Br)cc1N(CC1CCC(C)CC1)C1CCC(O)CC1.,COC(=O)c1sc(Br)cc1N(CC1CCC(C)CC1)C1CCCCC1 LogP,Modify the molecule COc1ccc(S(=O)(=O)c2cc3c(cc2F)C(C)(C)CN3[Si](C(C)C)(C(C)C)C(C)C)cc1 to decrease its LogP value.,COc1ccc(S(=O)(=O)c2ccc3c(c2)N([Si](C(C)C)(C(C)C)C(C)C)CC3(C)C)cc1 MR,Modify the molecule CCCC1CCC(C2CCC(OC(=O)OC(F)(F)F)CC2)CC1 to increase its MR value.,CCCC1CCC(C2CCC(OC(=O)OC(F)(F)S)CC2)CC1 @@ -3810,8 +3810,8 @@ AtomNum,"There is a molecule consisting of 13 carbon atoms, 4 oxygen atoms, and BondNum,"There is a molecule consisting of 8 single bonds, 1 double bond, 2 rotatable bonds, and 18 aromatic bonds.",O=[N+]([O-])c1cccc2c1N(c1ccccc1Br)c1ccccc1S2 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 3 amide groups.",COc1ccccc1OCC(=O)N1CC2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)OC2C1 AddComponent,Please add a benzene ring to the molecule CC1OCCC1C(O)c1ccc(Cl)c2ccccc12.,CC1OCCC1C(O)c1ccc(Cl)c2cccc(-c3ccccc3)c12 -SubComponent,Modify the molecule halo by substituting a CN1C(=O)N(CCCBr)C2(CCN(C(=O)[O-])CC2)C1=O with a nitrile.,CN1C(=O)N(CCCC#N)C2(CCN(C(=O)[O-])CC2)C1=O -DelComponent,Please remove a CC(C)Cn1c(SCc2ccccc2)nnc1N1CCOCC1 from the molecule benzene ring.,CSc1nnc(N2CCOCC2)n1CC(C)C +SubComponent,Modify the molecule CN1C(=O)N(CCCBr)C2(CCN(C(=O)[O-])CC2)C1=O by substituting a halo with a nitrile.,CN1C(=O)N(CCCC#N)C2(CCN(C(=O)[O-])CC2)C1=O +DelComponent,Please remove a benzene ring from the molecule CC(C)Cn1c(SCc2ccccc2)nnc1N1CCOCC1.,CSc1nnc(N2CCOCC2)n1CC(C)C LogP,Modify the molecule [NH3+]C1c2ccccc2C(C=NN2CCS(=O)(=O)CC2)CC1(CC(=O)[O-])C(=O)c1ccccc1 to decrease its LogP value.,[NH3+]C1c2ccccc2C(C=NN2CCS(=O)(=O)CC2)CC1(C=O)CC(=O)[O-] MR,Optimize the molecule NC(=O)C[NH2+]Cc1csc(C(=O)[O-])n1 to have a lower MR value.,[NH2+]Cc1csc(C(=O)[O-])n1 QED,Modify the molecule Nc1c(NCc2ccco2)ncnc1NNC(=O)c1ccc(Br)cc1 to have a lower QED value.,Nc1c(NCc2ccco2)ncnc1NNC(=O)c1ccc(O)cc1 @@ -3820,7 +3820,7 @@ BondNum,"The molecule has 15 single bonds, 1 double bond, 7 rotatable bonds, and FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, and 1 amide group.",CC(=O)Nc1ccc(C[NH+]2CCC(CCc3ccccc3)(C3C=CCO3)C2)cc1 AddComponent,Please add a hydroxyl to the molecule CC(C)c1cc(CC2CCCC[NH2+]2)c(O)c(C(F)F)c1.,CC(C)c1cc(CC2CCCC(O)[NH2+]2)c(O)c(C(F)F)c1 SubComponent,Please substitute a nitrile in the molecule CCCOc1cccc(C#N)c1N with a nitro.,CCCOc1cccc(NO)c1N -DelComponent,Modify the molecule nitro by removing a CCn1nccc1-c1nc(N)ccc1[N+](=O)[O-].,CCn1nccc1-c1(O)nc(N)cc-1[O-] +DelComponent,Modify the molecule CCn1nccc1-c1nc(N)ccc1[N+](=O)[O-] by removing a nitro.,CCn1nccc1-c1(O)nc(N)cc-1[O-] LogP,Please optimize the molecule CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCN2C(=O)CC(C)(C)C2=O)cc1 to have a higher LogP value.,CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCC(=O)C(C)C)cc1 MR,Modify the molecule Cc1ccc(C)c(NC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)c1 to increase its MR value.,Cc1ccc(C)c(NC(=O)CSc2nnc(C)n2-c2ccc(O)cc2)c1 QED,Modify the molecule CC(C)c1ccccc1-n1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O to have a lower QED value.,CC(C)c1ccccc1-n1c(SCC(=O)NCCC2=CCC(C(=O)O)CC2)nc2ccccc2c1=O @@ -3828,8 +3828,8 @@ AtomNum,"Please generate a molecule consisting 19 carbon atoms, 3 oxygen atoms, BondNum,"There is a molecule composed of 16 single bonds, 1 double bond, and 6 rotatable bonds.",CCC1(C(=O)NCCCC(C)C)CCC[NH2+]C1 FunctionalGroup,There is a molecule consisting of and 1 amide group.,Cn1nc(C(=O)Nc2ccc3oc(=O)ccc3c2)ccc1=O AddComponent,Add a thiol to the molecule C=CC[NH2+]CC(=O)NCc1ccsc1.,C=CC[NH2+]CC(=O)NC(S)c1ccsc1 -SubComponent,Please substitute a Cc1cc(I)ccc1N1C(=O)C(Cl)=C(c2cccs2)C1=O in the molecule halo with a thiol.,Cc1cc(S)ccc1N1C(=O)C(Cl)=C(c2cccs2)C1=O -DelComponent,Please remove a Cc1cc(C)cc(C[NH2+]C2CCCC(CO)C2)c1 from the molecule hydroxyl.,Cc1cc(C)cc(C[NH2+]C2CCCC(C)C2)c1 +SubComponent,Please substitute a halo in the molecule Cc1cc(I)ccc1N1C(=O)C(Cl)=C(c2cccs2)C1=O with a thiol.,Cc1cc(S)ccc1N1C(=O)C(Cl)=C(c2cccs2)C1=O +DelComponent,Please remove a hydroxyl from the molecule Cc1cc(C)cc(C[NH2+]C2CCCC(CO)C2)c1.,Cc1cc(C)cc(C[NH2+]C2CCCC(C)C2)c1 LogP,Modify the molecule CCc1c(NC)ncnc1NCCCCC(C)C to increase its LogP value.,CCc1c(NCCCCC(C)C)ncnc1NCc1ccccc1 MR,Optimize the molecule CCOc1cccc2c1OC(c1cccc(F)c1)N1N=C(c3ccc(F)cc3)CC21 to have a higher MR value.,CCOc1cccc2c1OC(c1cccc(S)c1)N1N=C(c3ccc(F)cc3)CC21 QED,Optimize the molecule CN(Cc1ccncc1)C(C[NH3+])CO to have a higher QED value.,CC(=O)CC(C[NH3+])N(C)Cc1ccncc1 @@ -3837,7 +3837,7 @@ AtomNum,"The molecule consists of 16 carbon atoms, 1 oxygen atom, 2 nitrogen ato BondNum,"Please generate a molecule consisting 8 single bonds, 1 double bond, 5 rotatable bonds, and 23 aromatic bonds.",CCn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(Oc2ccccc2)cc1 FunctionalGroup,Please generate a molecule consisting and 1 benzene ring group.,O=C([O-])c1ccccc1N1CC2(CC2)OC1=O AddComponent,Modify the molecule CCN1NC(c2ccccc2)[NH2+]N(CC)C1=O by adding a benzene ring.,CCN1NC(c2ccccc2-c2ccccc2)[NH2+]N(CC)C1=O -SubComponent,Modify the molecule hydroxyl by substituting a CC(O)C(C)OC(C[NH3+])c1ccccc1C1CC1 with a carboxyl.,CC(OC(C[NH3+])c1ccccc1C1CC1)C(C)C(=O)[OH] +SubComponent,Modify the molecule CC(O)C(C)OC(C[NH3+])c1ccccc1C1CC1 by substituting a hydroxyl with a carboxyl.,CC(OC(C[NH3+])c1ccccc1C1CC1)C(C)C(=O)[OH] DelComponent,Remove a amide from the molecule CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c2ccccc2n1.,Cn1c2ccccc2c(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c-1 LogP,Please optimize the molecule Cl[Si](Cl)(C12CCC(CC1)C2)C12CCC(CC1)C2 to have a lower LogP value.,Cl[Si](C12CCC(CC1)C2)C12CCC(CC1)C2 MR,Please modify the molecule COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc(-c2csc(C)c2C)n1C(C)C to increase its MR value.,COC(=O)c1c(-c2ccc(C(=O)[OH])cc2)csc1NC(=O)CSc1nnc(-c2csc(C)c2C)n1C(C)C @@ -3856,7 +3856,7 @@ BondNum,"There is a molecule consisting of 9 single bonds, 1 double bond, 6 rota FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amine group.",NC(=S)c1cccc(COC2CCCC2)c1 AddComponent,Add a hydroxyl to the molecule CCCCCCCCCn1cc(CCCc2ccccc2)[nH+]c1CCCC.,CCCCCCCCCn1cc(CC(O)Cc2ccccc2)[nH+]c1CCCC SubComponent,Substitute a hydroxyl in the molecule CCC(=Cc1ccccc1O)CCC(O)C1=C(COC)CS(=O)(=O)C1CO with a nitro.,CCC(=Cc1ccccc1NO)CCC(O)C1=C(COC)CS(=O)(=O)C1CO -DelComponent,Remove a CC(=O)NCC(=O)N1CC2C[NH+](Cc3cc(C(F)(F)F)ccc3F)CC2(CO)C1 from the molecule benzene ring.,CC(=O)NCC(=O)N1CC2C[NH+](C(F)C(F)(F)F)CC2(CO)C1 +DelComponent,Remove a benzene ring from the molecule CC(=O)NCC(=O)N1CC2C[NH+](Cc3cc(C(F)(F)F)ccc3F)CC2(CO)C1.,CC(=O)NCC(=O)N1CC2C[NH+](C(F)C(F)(F)F)CC2(CO)C1 LogP,Please optimize the molecule CCC1CCc2c(sc3ncn4nc(-c5ccc(F)cc5)nc4c23)C1 to have a lower LogP value.,CCC1CCc2c(sc3ncn4nc(-c5ccccc5)nc4c23)C1 MR,Modify the molecule Cn1nccc1C(=O)Nc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1 to decrease its MR value.,Cn1nccc1C(=O)Nc1nnc(S(C)(=O)=O)o1 QED,Modify the molecule CCOC(=O)c1[nH]cc(C2C(O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)c1NC(=[NH+]C(=O)c1ccccc1)SC to decrease its QED value.,CCOC(=O)c1[nH]cc(C2C(O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)c1NC(=[NH+]C=O)SC @@ -3864,8 +3864,8 @@ AtomNum,"Please generate a molecule consisting 27 carbon atoms, 5 oxygen atoms, BondNum,"Please generate a molecule with 9 single bonds, 2 double bonds, 7 rotatable bonds, and 6 aromatic bonds.",O=Cc1ccccc1OC(=O)CCCCCBr FunctionalGroup,"The molecule has 1 benzene ring group, 1 halo group, and 1 sulfide group.",COC(=O)NC(C)c1cc(-c2sc(Oc3ccc(OC(C)C)cc3)nc2Cl)no1 AddComponent,Add a thiol to the molecule CCOc1ccc(CCCNc2cccc(C)c2)c(OCC)c1.,CCOc1cc(OC(C)S)ccc1CCCNc1cccc(C)c1 -SubComponent,Modify the molecule halo by substituting a Fc1ccccc1NC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1 with a aldehyde.,CC(=O)c1ccccc1NC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1 -DelComponent,Please remove a CCc1nc2c(OC)cccn2c1C(=O)Nc1cccc2ccccc12 from the molecule amide.,CCc1(-c2cccc3ccccc23)nc2c(OC)cccn2-1 +SubComponent,Modify the molecule Fc1ccccc1NC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1 by substituting a halo with a aldehyde.,CC(=O)c1ccccc1NC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1 +DelComponent,Please remove a amide from the molecule CCc1nc2c(OC)cccn2c1C(=O)Nc1cccc2ccccc12.,CCc1(-c2cccc3ccccc23)nc2c(OC)cccn2-1 LogP,Modify the molecule Cc1[nH]c(C(F)F)cc(=O)c1F to decrease its LogP value.,Cc1[nH]c(C(F)NO)cc(=O)c1F MR,Modify the molecule CCC(=O)CCCOc1ccccc1Cl to have a higher MR value.,CCC(=O)CCCOc1ccccc1S QED,Modify the molecule CC1CC(C)C(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)O1 to decrease its QED value.,CC1CC(C)(c2ccc3c(c2)nc2n3CCCCC2)O1 @@ -3873,8 +3873,8 @@ AtomNum,"Please generate a molecule consisting 12 carbon atoms, 1 oxygen atom, 2 BondNum,"The molecule has 10 single bonds, 6 double bonds, 7 rotatable bonds, and 24 aromatic bonds.",COc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccc(C)cc3)cc(S(=O)(=O)c3ccc([O-])cc3)c2)cc1 FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amine group, and 4 halo groups.",Nc1cc(F)c(N2CCC(c3ccc(F)c(F)c3)CC2)c(F)c1 AddComponent,Please add a benzene ring to the molecule CCOc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1.,CCOc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)(C)c2ccccc2)cc1 -SubComponent,Substitute a COc1cc(F)c(CN(C)C(=O)C(=O)[O-])cc1F in the molecule halo with a thiol.,COc1cc(S)c(CN(C)C(=O)C(=O)[O-])cc1F -DelComponent,Please remove a CCOC(=O)CC[NH2+]C(C)C(=O)NC(C)CC from the molecule amide.,CCOC(=O)CC[NH2+]C(C)(C)CC +SubComponent,Substitute a halo in the molecule with a thiol.,COc1cc(S)c(CN(C)C(=O)C(=O)[O-])cc1F +DelComponent,Please remove a amide from the molecule CCOC(=O)CC[NH2+]C(C)C(=O)NC(C)CC.,CCOC(=O)CC[NH2+]C(C)(C)CC LogP,Optimize the molecule O=C(Nc1ccc(S(=O)(=O)[O-])cc1)Nc1cc(Br)c[nH]c1=O to have a lower LogP value.,O=C(Nc1ccc(S(=O)(=O)[O-])cc1)Nc1cc(C(=O)[OH])c[nH]c1=O MR,Modify the molecule Cc1c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)ccc(Br)c1Cl to have a higher MR value.,O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1CO)Nc1ccc(Oc2ccc(Br)cc2)cc1 QED,Modify the molecule O=C(N=Cc1ccsc1)OCc1ccccc1 to decrease its QED value.,COC(=O)N=Cc1ccsc1 @@ -3892,7 +3892,7 @@ BondNum,"The molecule contains 18 single bonds, 1 double bond, 7 rotatable bonds FunctionalGroup,The molecule has and 1 benzene ring group.,Cn1cnnc1CNC(=O)Nc1cccc(COCc2ccco2)c1 AddComponent,Add a hydroxyl to the molecule C[NH+]1CCC(C[NH2+]C(c2ccc(Cl)cc2)C2CC2)CC1.,C[NH+]1CCC(C[NH2+]C(c2ccc(Cl)c(O)c2)C2CC2)CC1 SubComponent,Substitute a halo in the molecule CCN(CC)C(=O)c1cccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1 with a thiol.,CCN(CC)C(=O)c1cccc(NC(=O)c2csc(-c3ccc(S)cc3)n2)c1 -DelComponent,Modify the molecule halo by removing a CCCCN(CCC(=O)Nc1ccccc1Br)C(C)=O.,CCCCN(CCC(=O)Nc1ccccc1)C(C)=O +DelComponent,Modify the molecule CCCCN(CCC(=O)Nc1ccccc1Br)C(C)=O by removing a halo.,CCCCN(CCC(=O)Nc1ccccc1)C(C)=O LogP,Modify the molecule COC1CC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)C1 to decrease its LogP value.,COC1CC(Nc2cnn(CC(F)(F)F)c(=O)c2)C1 MR,Please optimize the molecule O=C([O-])C1OCN([O-])C1c1ccccc1 to have a lower MR value.,O=C([O-])C1CN([O-])CO1 QED,Please modify the molecule CCOc1cc(Sc2nnc(-c3ccccc3C)o2)ccc1[N+](=O)[O-] to increase its QED value.,CCO[SH](c1nnc(-c2ccccc2C)o1)[N+](=O)[O-] @@ -3900,7 +3900,7 @@ AtomNum,"Please generate a molecule with 22 carbon atoms, 1 oxygen atom, 2 nitro BondNum,"The molecule has 10 single bonds, 1 double bond, 2 rotatable bonds, and 5 aromatic bonds.",CC1CSCC[NH+]1Cc1nc(=O)n(C)[nH]1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 1 sulfide group.",Cc1ccc(CCC(=O)NCCc2nn3cnnc3s2)cc1 AddComponent,Please add a benzene ring to the molecule CCCCCCCC1OC(CC)CC(CC2CC(CC(C)O)OC(CCCCCCCCCCOc3ccc(-c4ccc(C(=O)OC5CCCCC5)cc4)cc3)O2)O1.,CCCCCCCC1OC(CC)CC(CC2CC(CC(C)O)OC(CCCCCCCCCCOc3ccc(-c4ccc(C(=O)OC5CCCCC5)cc4-c4ccccc4)cc3)O2)O1 -SubComponent,Please substitute a O=C1C2=C(C(=O)c3ccccc31)C(c1ccc(F)cc1)C1=C(O2)C(=O)c2ccccc2C1=O in the molecule halo with a nitrile.,N#Cc1ccc(C2C3=C(OC4=C2C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1 +SubComponent,Please substitute a halo in the molecule O=C1C2=C(C(=O)c3ccccc31)C(c1ccc(F)cc1)C1=C(O2)C(=O)c2ccccc2C1=O with a nitrile.,N#Cc1ccc(C2C3=C(OC4=C2C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3=O)cc1 DelComponent,Please remove a amide from the molecule O=C(Cn1cc(Br)ccc1=O)NCCOCCO.,O=c1ccc(Br)cn1CCOCCO LogP,Please optimize the molecule CCC(CNC(NC(C)C)=[NH+]C)Oc1ccccc1F to have a lower LogP value.,CCC(CNC(NC(C)C)=[NH+]C)Oc1ccccc1C#N MR,Please optimize the molecule CC(=O)Nc1cccc2c1CCN(c1ccnc(C3CC3)n1)C2 to have a higher MR value.,CC(=O)Nc1cccc2c1CCN(c1ccnc(C3CC3)n1)C2N @@ -3918,8 +3918,8 @@ AtomNum,"The molecule consists of 16 carbon atoms, and 6 oxygen atoms.",CCC(C)C( BondNum,"Please generate a molecule with 19 single bonds, 2 double bonds, 6 rotatable bonds, and 21 aromatic bonds.",COc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCNc2ccnn2C)C(=O)N1C3c1cccc(O)c1 FunctionalGroup,"There is a molecule consisting of 1 nitrile group, and 1 sulfide group.",CC1CCc2c(sc(N(CCC(=O)[O-])CC(=O)[O-])c2C#N)C1 AddComponent,Please add a amine to the molecule Cc1ccc(Br)c(C2CCCC2[NH3+])c1.,Cc1cc(N)c(Br)c(C2CCCC2[NH3+])c1 -SubComponent,Please substitute a O=C(CCBr)Nc1cc2c(cc1Cl)OCCO2 in the molecule halo with a hydroxyl.,O=C(CCO)Nc1cc2c(cc1Cl)OCCO2 -DelComponent,Remove a C=S(C)(=O)Nc1c(OC)ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c1Cl from the molecule halo.,C=S(C)(=O)Nc1cc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)ccc1OC +SubComponent,Please substitute a halo in the molecule O=C(CCBr)Nc1cc2c(cc1Cl)OCCO2 with a hydroxyl.,O=C(CCO)Nc1cc2c(cc1Cl)OCCO2 +DelComponent,Remove a halo from the molecule C=S(C)(=O)Nc1c(OC)ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c1Cl.,C=S(C)(=O)Nc1cc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)ccc1OC LogP,Please modify the molecule Cc1ccc(N2C(=O)C(Cl)C2c2cc3ccccc3[nH]c2=S)cc1 to decrease its LogP value.,Cc1ccc(N2C(=O)CC2c2cc3ccccc3[nH]c2=S)cc1 MR,Modify the molecule CN(Cc1cnc2ccccc2c1)C(=O)c1cccc(F)c1 to have a higher MR value.,CN(Cc1cnc2ccccc2c1)C(=O)c1cccc(C(=O)[OH])c1 QED,Modify the molecule Nc1cc(C(=O)Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-] to have a lower QED value.,Nc1cc(C(=O)Nc2ccc(NO)c(Cl)c2)ccc1[N+](=O)[O-] @@ -3936,7 +3936,7 @@ AtomNum,"Please generate a molecule with 17 carbon atoms, 6 oxygen atoms, 2 nitr BondNum,"There is a molecule with 11 single bonds, 1 double bond, 7 rotatable bonds, and 6 aromatic bonds.",CCOP(=S)(OCC)Oc1ccc(SC)cc1C FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 2 amide groups, and 1 halo group.",COc1ccc(Cl)cc1C(=O)N1CCCC1C(=O)N1Cc2ccccc2-c2ccccc2C1 AddComponent,Add a hydroxyl to the molecule COc1ccc(C(C)C)cc1CNC(=O)CC(C)[NH3+].,COc1ccc(C(C)CO)cc1CNC(=O)CC(C)[NH3+] -SubComponent,Modify the molecule hydroxyl by substituting a CCCc1c(C)oc2cc(=O)ccc-2c1O with a halo.,CCCc1c(C)oc2cc(=O)ccc-2c1Cl +SubComponent,Modify the molecule CCCc1c(C)oc2cc(=O)ccc-2c1O by substituting a hydroxyl with a halo.,CCCc1c(C)oc2cc(=O)ccc-2c1Cl DelComponent,Please remove a amine from the molecule COCCCNC(=S)NCC[NH+]1CCCC1.,COCCCC(=S)NCC[NH+]1CCCC1 LogP,Optimize the molecule CC1(C)c2ccccc2-c2ccc(-c3cccc(N(C4=C5CC(=CC=C4)C(c4ccccc4)(c4ccccc4)c4ccccc45)c4cccc(-c5ccccc5)c4)c3)cc21 to have a lower LogP value.,CC1(C)c2ccccc2-c2ccc(-c3cccc(N(C4=C5CC(=CC=C4)C(c4ccccc4)c4ccccc45)c4cccc(-c5ccccc5)c4)c3)cc21 MR,Please optimize the molecule O=C(Nc1cccnc1C1CC[NH2+]C1)c1ccc(Cl)cc1 to have a higher MR value.,O=C(Nc1cccnc1C1CC[NH2+]C1)c1ccc(S)cc1 @@ -3955,7 +3955,7 @@ BondNum,"The molecule consists of 8 single bonds, 4 rotatable bonds, and 6 aroma FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 hydroxyl group, 1 amide group, 1 halo group, and 1 sulfide group.",O=C(NCc1ccc(Cl)cc1)c1cnc2sc(C[NH+]3CCOCC3)c(O)c2c1 AddComponent,Add a hydroxyl to the molecule CC(CC(F)(F)F)NC(=O)c1cccc(C(=O)[O-])c1.,CC(CC(F)(F)F)NC(=O)c1ccc(O)c(C(=O)[O-])c1 SubComponent,Please substitute a hydroxyl in the molecule CO[n+]1ccccc1CCC(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CO)C(=O)NCc1cc(Cl)ccc1CN with a halo.,CO[n+]1ccccc1CCC(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CI)C(=O)NCc1cc(Cl)ccc1CN -DelComponent,Modify the molecule amine by removing a CCOC(=O)N1CCC(Nc2cc(N3CCC(C)CC3)ncn2)CC1.,CCOC(=O)N1CCC(c2cc(N3CCC(C)CC3)ncn2)CC1 +DelComponent,Modify the molecule CCOC(=O)N1CCC(Nc2cc(N3CCC(C)CC3)ncn2)CC1 by removing a amine.,CCOC(=O)N1CCC(c2cc(N3CCC(C)CC3)ncn2)CC1 LogP,Optimize the molecule COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccc(Br)c1 to have a lower LogP value.,COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccc(C(=O)[OH])c1 MR,Modify the molecule COc1ccc(-c2nc(C3CCN(C(=O)N(C)O)CC3)oc2-c2ccc(F)cc2)cc1 to have a higher MR value.,COc1ccc(-c2nc(C3CCN(C(=O)N(C)O)C(N)C3)oc2-c2ccc(F)cc2)cc1 QED,Please optimize the molecule CCc1ccc(-n2c(C)cc(C=C(C#N)c3cccc(Br)c3)c2C)cc1 to have a higher QED value.,CCc1ccc(-n2c(C)cc(C=C(Br)C#N)c2C)cc1 @@ -3973,7 +3973,7 @@ BondNum,"There is a molecule with 13 single bonds, 2 double bonds, and 5 rotatab FunctionalGroup,"The molecule contains 1 benzene ring group, 2 ketone groups, and 1 ester group.",CCOC(=O)C1(CCC(=O)c2ccccc2)CCCC1=O AddComponent,Modify the molecule CCC[NH2+]Cc1sc(N(C)C(C)CCC)nc1CC by adding a hydroxyl.,CCCC(C)N(C)c1nc(CC)c(C[NH2+]CCCO)s1 SubComponent,Substitute a halo in the molecule O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1coc2cccc(Cl)c12 with a carboxyl.,O=C([OH])c1ccc(Cc2cnc(NC(=O)c3coc4cccc(Cl)c34)s2)cc1 -DelComponent,Modify the molecule hydroxyl by removing a COC(=O)c1ccc(N(C)CC2(O)C[NH2+]C2)cc1.,COC(=O)c1ccc(N(C)CC2C[NH2+]C2)cc1 +DelComponent,Modify the molecule COC(=O)c1ccc(N(C)CC2(O)C[NH2+]C2)cc1 by removing a hydroxyl.,COC(=O)c1ccc(N(C)CC2C[NH2+]C2)cc1 LogP,Please optimize the molecule Cn1ncc(NCC2(c3cccc(Cl)c3)CCOCC2)c(Br)c1=O to have a lower LogP value.,Cn1ncc(NCC2(c3cccc(NO)c3)CCOCC2)c(Br)c1=O MR,Please modify the molecule N#Cc1cccc(CC(=Cc2ccccc2)N2CCCC2=O)c1 to increase its MR value.,O=C1CCCN1C(=Cc1ccccc1)Cc1cccc(S)c1 QED,Optimize the molecule CCOc1ccccc1C(=O)N1CC(S(=O)(=O)CC)C1 to have a lower QED value.,CCOc1ccccc1C(=O)N1CC(S(=O)(=O)CCO)C1 @@ -3990,8 +3990,8 @@ AtomNum,"Please generate a molecule with 14 carbon atoms, 1 oxygen atom, 2 nitro BondNum,"The molecule is composed of 8 single bonds, 1 double bond, 5 rotatable bonds, and 11 aromatic bonds.",C=CCNc1[nH+]c(C)cn1-c1ccc(N(C)C)cc1 FunctionalGroup,The molecule is composed of and 1 sulfone group.,[N-]=[N+]=NS(=O)(=O)c1ccco1 AddComponent,Modify the molecule C[NH2+]CCCN1c2ccccc2C(c2ccccc2)Nc2cccnc21 by adding a hydroxyl.,C[NH2+]CCCN1c2cc(O)ccc2C(c2ccccc2)Nc2cccnc21 -SubComponent,Substitute a Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1ccccc1Br in the molecule halo with a nitrile.,Cc1nn(COc2ccc(C#N)cc2F)c(C)c1NC(=O)c1ccccc1Br -DelComponent,Remove a CC(CNc1ccc(Br)cc1C(N)=O)C(=O)[O-] from the molecule amine.,CC(Cc1ccc(Br)cc1C(N)=O)C(=O)[O-] +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1nn(COc2ccc(C#N)cc2F)c(C)c1NC(=O)c1ccccc1Br +DelComponent,Remove a amine from the molecule CC(CNc1ccc(Br)cc1C(N)=O)C(=O)[O-].,CC(Cc1ccc(Br)cc1C(N)=O)C(=O)[O-] LogP,Please optimize the molecule O=C(Nc1ccccc1)NC1C2CC(C2)C1I to have a lower LogP value.,NC1(I)C2CC(C2)C1NC(=O)Nc1ccccc1 MR,Modify the molecule Cc1nnc(NCc2nc(C(=O)[O-])cs2)c2ccccc12 to decrease its MR value.,Cc1nnc(Cc2nc(C(=O)[O-])cs2)c2ccccc12 QED,Modify the molecule C=Cc1ccc(COCCCCCCO)cc1 to have a lower QED value.,C=CCOCCCCCCO @@ -4008,8 +4008,8 @@ AtomNum,"There is a molecule composed of 21 carbon atoms, 2 oxygen atoms, 4 nitr BondNum,"The molecule is composed of 15 single bonds, 6 rotatable bonds, and 5 aromatic bonds.",CCOC1(c2noc(C([NH3+])(CC)CC)n2)CCCC1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 hydroxyl group, and 1 amide group.",CCC(C)C([NH3+])C(=O)NCc1ccc(C)cc1O AddComponent,Add a benzene ring to the molecule COCCOCC[N+]12CCC(CC1)C(OC(=O)C1(O)c3ccccc3-c3ccccc31)C2.,COCCOC(C[N+]12CCC(CC1)C(OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a COc1ccc(N2CC(C3NSC(=O)N3)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)cc1OC with a hydroxyl.,COc1ccc(N2CC(C3NSC(=O)N3)C(=O)N(Cc3cccc(C(O)(F)F)c3C)C2=O)cc1OC -DelComponent,Remove a COc1ccc2c(c1)OCC(CNC(=O)CCC1=NNC(=O)CC1)C2 from the molecule amide.,COc1ccc2c(c1)OCC(CCC1=NNC(=O)CC1)C2 +SubComponent,Modify the molecule COc1ccc(N2CC(C3NSC(=O)N3)C(=O)N(Cc3cccc(C(F)(F)F)c3C)C2=O)cc1OC by substituting a halo with a hydroxyl.,COc1ccc(N2CC(C3NSC(=O)N3)C(=O)N(Cc3cccc(C(O)(F)F)c3C)C2=O)cc1OC +DelComponent,Remove a amide from the molecule COc1ccc2c(c1)OCC(CNC(=O)CCC1=NNC(=O)CC1)C2.,COc1ccc2c(c1)OCC(CCC1=NNC(=O)CC1)C2 LogP,Modify the molecule Cc1ccc2c(Br)cc(C)c(C)c2c1C to have a lower LogP value.,Cc1ccc2c(O)cc(C)c(C)c2c1C MR,Modify the molecule CCC[NH2+]C1CCCCCC1Sc1ccccn1 to have a higher MR value.,CCC(N)[NH2+]C1CCCCCC1Sc1ccccn1 QED,Modify the molecule CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1 to increase its QED value.,CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)C4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1 @@ -4035,8 +4035,8 @@ AtomNum,"The molecule has 19 carbon atoms, 4 nitrogen atoms, 1 sulfur atom, 3 fl BondNum,"The molecule consists of 8 single bonds, 2 rotatable bonds, and 14 aromatic bonds.",c1csc(-c2csc3nnc(C4CC[NH2+]CC4)n23)c1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amide group.",CCOc1ccc(-n2c(C(CC)N(C)C(=O)CC(C)CC(C)(C)C)nc3ccccc3c2=O)cc1 AddComponent,Add a hydroxyl to the molecule CCn1nc(C#N)cc1-c1ccc(F)cc1.,CCn1nc(C#N)cc1-c1ccc(F)cc1O -SubComponent,Substitute a COc1cc(Nc2nnc(C(C)Cl)o2)ccc1Cl in the molecule halo with a carboxyl.,COc1cc(Nc2nnc(C(C)C(=O)[OH])o2)ccc1Cl -DelComponent,Modify the molecule benzene ring by removing a CCCOc1ccc(NC(C)C[NH+]2CCN(CCc3ccccc3)CC2)cc1.,CCCONC(C)C[NH+]1CCN(CCc2ccccc2)CC1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,COc1cc(Nc2nnc(C(C)C(=O)[OH])o2)ccc1Cl +DelComponent,Modify the molecule CCCOc1ccc(NC(C)C[NH+]2CCN(CCc3ccccc3)CC2)cc1 by removing a benzene ring.,CCCONC(C)C[NH+]1CCN(CCc2ccccc2)CC1 LogP,Modify the molecule C[NH2+]C(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(NC(=O)c3ccc(CC([NH3+])C(=O)N4C[Si](C)(C)CC4C(=O)NC4CCCc5ccccc54)cc3)cc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C to have a lower LogP value.,C[NH2+]C(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(NC(=O)CC([NH3+])C(=O)N3C[Si](C)(C)CC3C(=O)NC3CCCc4ccccc43)cc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C MR,Optimize the molecule Cc1cnc(CNC(=S)NC2CC2)cn1 to have a lower MR value.,Cc1cnc(CNC(=S)C2CC2)cn1 QED,Modify the molecule Cc1cc(C(=O)N2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)n[nH]1 to increase its QED value.,Cc1cc(C(=O)N2CCN(c3ccc4c(=O)n(CCF)cnc4c3)CC2)n[nH]1 @@ -4045,7 +4045,7 @@ BondNum,"The molecule contains 23 single bonds, 2 double bonds, 13 rotatable bon FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, and 1 sulfone group.",C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1 AddComponent,Add a hydroxyl to the molecule [NH3+]CCC(C[NH+]1CCCC1)Oc1ccccc1.,[NH3+]CCC(C[NH+]1CCCC1)Oc1cccc(O)c1 SubComponent,Please substitute a halo in the molecule CC(=O)N1CC[NH+](Cc2cccc(-c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)c2F)CC1 with a aldehyde.,CC(=O)c1c(C[NH+]2CCN(C(C)=O)CC2)cccc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C -DelComponent,Please remove a COc1cc(OC)nc(Sc2cccc(Oc3ccccc3)c2)c1 from the molecule benzene ring.,COc1cc(OC)nc(SOc2ccccc2)c1 +DelComponent,Please remove a benzene ring from the molecule COc1cc(OC)nc(Sc2cccc(Oc3ccccc3)c2)c1.,COc1cc(OC)nc(SOc2ccccc2)c1 LogP,Modify the molecule CCN(CC1[NH2+]CCCC1(C)C)CC(F)(F)F to have a lower LogP value.,CCN(CC1[NH2+]CCCC1(C)C)CC(F)(F)C#N MR,Modify the molecule C=C(Br)C(=O)Nc1n[nH]c(C(=O)Nc2c[nH]c(C(=O)Nc3c[nH]c(C(=O)NCC[NH+]=C(N)N)c3C)c2C)c1C to have a higher MR value.,C=C(Br)C(=O)Nc1n[nH]c(C(=O)Nc2c[nH]c(C(=O)Nc3c[nH]c(C(=O)NCC[NH+]=C(N)N)c3C)c2C)c1CO QED,Please modify the molecule CC(NC(=O)c1cn(-c2ccccc2)nn1)c1cnccn1 to decrease its QED value.,CC(O)(NC(=O)c1cn(-c2ccccc2)nn1)c1cnccn1 @@ -4071,8 +4071,8 @@ AtomNum,"Please generate a molecule with 11 carbon atoms, 5 oxygen atoms, and 5 BondNum,"Please generate a molecule composed of 9 single bonds, 2 double bonds, 8 rotatable bonds, and 22 aromatic bonds.",O=S(=O)(NCCNc1ncnc2c1cnn2Cc1ccccc1)c1ccc(Br)cc1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 aldehyde group, 1 halo group, and 1 sulfide group.",O=Cc1cscc1-c1cccc(Cl)c1 AddComponent,Please add a benzene ring to the molecule C=C(C)COc1ccc(NC(=O)c2ccccc2Nc2ccccc2)cc1.,C=C(C)COc1ccc(NC(=O)c2ccccc2Nc2cccc(-c3ccccc3)c2)cc1 -SubComponent,Substitute a CC(C)NC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1 in the molecule halo with a hydroxyl.,CC(C)NC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(O)cc3)cc2)CC1 -DelComponent,Modify the molecule benzene ring by removing a COCCOc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)cc1Cl.,COCCOc1ccc(NC(=O)NCC(O)F)cc1Cl +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CC(C)NC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(O)cc3)cc2)CC1 +DelComponent,Modify the molecule COCCOc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)cc1Cl by removing a benzene ring.,COCCOc1ccc(NC(=O)NCC(O)F)cc1Cl LogP,Please optimize the molecule COc1ccccc1C(C)NC(=O)N1CCS(=O)(=O)C2CCCCC21 to have a lower LogP value.,COC(C)NC(=O)N1CCS(=O)(=O)C2CCCCC21 MR,Optimize the molecule O=C(N1CCN(c2ccccc2)CC1)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(F)c2)CC1 to have a lower MR value.,O=C(N1CCNCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(F)c2)CC1 QED,Modify the molecule COc1ccc(C(=O)C2CC3CCC2O3)c(F)c1 to decrease its QED value.,COc1ccc(C(=O)C2CC3CCC2O3)cc1 @@ -4080,7 +4080,7 @@ AtomNum,"Please generate a molecule with 25 carbon atoms, 4 oxygen atoms, 2 nitr BondNum,"There is a molecule composed of 16 single bonds, 3 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",CCN(C1CCN(C(=O)C([NH3+])c2ccc(C)cc2)CC1)S(C)(=O)=O FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 amine group.",CC1CCCC(c2ccccc2N)C1 AddComponent,Please add a benzene ring to the molecule CC=CCC(=O)N1CCc2c(c(C(=O)[O-])nn2CCCc2ccccc2)C1.,O=C([O-])c1nn(CCCc2ccccc2)c2c1CN(C(=O)CC=CCc1ccccc1)CC2 -SubComponent,Modify the molecule halo by substituting a CN(c1ccc(Br)cc1F)S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 with a thiol.,CN(c1ccc(S)cc1F)S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 +SubComponent,Modify the molecule CN(c1ccc(Br)cc1F)S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 by substituting a halo with a thiol.,CN(c1ccc(S)cc1F)S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 DelComponent,Remove a amine from the molecule COC(=O)C(C)(C)Nc1ccc2ccccc2c1.,COC(=O)C(C)(C)c1ccc2ccccc2c1 LogP,Please optimize the molecule C[NH+]=C(NCC1CC[NH+](Cc2csc(C)n2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1 to have a higher LogP value.,C[NH+]=C(NCC1CC[NH+](Cc2csc(C)n2)CC1)N1CC1c1cnn(C)c1 MR,Modify the molecule O=c1ccnc(Nc2ccc[nH]c2=S)[nH]1 to decrease its MR value.,O=c1ccnc(-c2ccc[nH]c2=S)[nH]1 @@ -4099,7 +4099,7 @@ BondNum,"The molecule is composed of 16 single bonds, 3 double bonds, 9 rotatabl FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",O=C(Cn1c(=O)oc2ccccc21)NC(c1ccccc1)c1ccco1 AddComponent,Modify the molecule Cc1nc(-c2cccc(C(F)(F)F)c2)sc1-c1ccnc(N)n1 by adding a benzene ring.,Cc1nc(-c2cccc(C(F)(F)F)c2)sc1-c1cc(-c2ccccc2)nc(N)n1 SubComponent,Please substitute a halo in the molecule Cc1cc(Cl)cc2sc(N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])o3)nc12 with a carboxyl.,Cc1cc(C(=O)[OH])cc2sc(N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])o3)nc12 -DelComponent,Modify the molecule amide by removing a O=C([O-])Cn1cc(CNC(=O)C2CC2c2cccc(C(F)(F)F)c2)nn1.,CC(Cc1cn(CC(=O)[O-])nn1)c1cccc(C(F)(F)F)c1 +DelComponent,Modify the molecule O=C([O-])Cn1cc(CNC(=O)C2CC2c2cccc(C(F)(F)F)c2)nn1 by removing a amide.,CC(Cc1cn(CC(=O)[O-])nn1)c1cccc(C(F)(F)F)c1 LogP,Please optimize the molecule [C-]#[N+]c1ccc(COc2ccc3c(c2)CCN(C(=O)C(=O)OC)C3)cc1 to have a higher LogP value.,[C-]#[N+]c1ccc(C(Oc2ccc3c(c2)CCN(C(=O)C(=O)OC)C3)c2ccccc2)cc1 MR,Modify the molecule Nc1ncnn2c(C[NH+]3CCCOCC3)cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c12 to increase its MR value.,Nc1ncnn2c(C[NH+]3CCCOCC3)cc(-c3ccc(NC(=O)Nc4cccc(C(O)(F)F)c4)c(F)c3)c12 QED,Modify the molecule CCC(C[NH3+])CNc1c(C)cc(C)cc1Cl to have a lower QED value.,CC(=O)c1cc(C)cc(C)c1NCC(CC)C[NH3+] @@ -4108,7 +4108,7 @@ BondNum,"The molecule consists of 7 single bonds, 5 rotatable bonds, and 11 arom FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 3 halo groups, and 1 sulfide group.",COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(OC[NH3+])s3)c2cc1OCCC[NH+](C)C AddComponent,Add a amine to the molecule CCCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)NCCc2cn(C)cn2)CC1.,CCCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)NCCc2cn(CN)cn2)CC1 SubComponent,Please substitute a halo in the molecule Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C[NH+]3CCC(C(=O)NC(C(=O)Nc4ccc(C(=O)N5CCC(C)CC5)cc4)C(C)C)CC3)c2)c(F)c1 with a hydroxyl.,Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C[NH+]3CCC(C(=O)NC(C(=O)Nc4ccc(C(=O)N5CCC(C)CC5)cc4)C(C)C)CC3)c2)c(O)c1 -DelComponent,Remove a COc1ccc(OCC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1 from the molecule amide.,COc1ccc(OCC(=O)OC23CC(C)(C)CC(C)(C2)C3)cc1 +DelComponent,Remove a amide from the molecule COc1ccc(OCC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.,COc1ccc(OCC(=O)OC23CC(C)(C)CC(C)(C2)C3)cc1 LogP,Optimize the molecule Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccccc1S(=O)(=O)N(C)C to have a lower LogP value.,Cc1nc2ccc(O)cc2cc1C(=O)NCc1ccccc1S(=O)(=O)N(C)C MR,Modify the molecule CC#CC1(O)CCC2(Cc3ccccc3)c3ccc(O)cc3CCCC2C1 to increase its MR value.,CC#CC1(O)CC2CCCc3cc(O)ccc3C2(Cc2ccccc2)CC1O QED,Modify the molecule COCCNC(=O)CCn1nc(-c2ccc(C)cc2)ccc1=O to decrease its QED value.,COCCNC(=O)CCn1nc(-c2ccc(CO)cc2)ccc1=O @@ -4125,7 +4125,7 @@ AtomNum,"There is a molecule consisting of 14 carbon atoms, 2 nitrogen atoms, 1 BondNum,"There is a molecule composed of 11 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CCN1CC(=O)N(Cc2ccnc(N)c2)CC1=O FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,CN(C)c1ccc(C=CC23OC=CN2c2ccc4ccccc4c2C3(C)C)cc1 AddComponent,Please add a hydroxyl to the molecule CCCCCCCCCCCC(CC(=O)[O-])P(=O)([O-])[O-].,CCCCCCC(O)CCCCC(CC(=O)[O-])P(=O)([O-])[O-] -SubComponent,Modify the molecule hydroxyl by substituting a O=C(NC1CCOCC1O)c1cc(Cc2ccc(Cl)cc2)c2cccc(F)c2n1 with a aldehyde.,CC(=O)C1COCCC1NC(=O)c1cc(Cc2ccc(Cl)cc2)c2cccc(F)c2n1 +SubComponent,Modify the molecule O=C(NC1CCOCC1O)c1cc(Cc2ccc(Cl)cc2)c2cccc(F)c2n1 by substituting a hydroxyl with a aldehyde.,CC(=O)C1COCCC1NC(=O)c1cc(Cc2ccc(Cl)cc2)c2cccc(F)c2n1 DelComponent,Remove a amide from the molecule CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(NC(C)=O)C(OC4C(O)C(CO)OC(OC5C(NC(C)=O)C(O)OC(CO)C5OC5OC(C)C(O)C(O)C5O)C4O)OC(CO)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO.,CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3CC(OC4C(O)C(CO)OC(OC5C(NC(C)=O)C(O)OC(CO)C5OC5OC(C)C(O)C(O)C5O)C4O)OC(CO)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO LogP,Modify the molecule CC([NH2+]CCC1CCCO1)c1cccc(CO)c1 to have a lower LogP value.,CC(CO)[NH2+]CCC1CCCO1 MR,Optimize the molecule COc1ccc(CC(=O)NCCCC(=O)Cl)cc1OC to have a higher MR value.,CC(=O)C(=O)CCCNC(=O)Cc1ccc(OC)c(OC)c1 @@ -4134,7 +4134,7 @@ AtomNum,"The molecule consists of 16 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"There is a molecule consisting of 8 single bonds, 2 double bonds, 5 rotatable bonds, and 10 aromatic bonds.",COc1ccc2c(c1)[nH]c(=S)n2C(C)CCS(C)=O FunctionalGroup,"Please generate a molecule with 1 ketone group, and 1 amide group.",CCC(=O)CCCCCC(NC(=O)C12CC[NH+](CC1)CC2)c1[nH]c(-c2cc(OC)c3ccccc3n2)c[nH+]1 AddComponent,Modify the molecule COC(C)(C)c1nc(C)c(CC[NH2+]C2CC2)c(C)n1 by adding a hydroxyl.,COC(C)(CO)c1nc(C)c(CC[NH2+]C2CC2)c(C)n1 -SubComponent,Please substitute a Cc1c(NC(=S)Nc2cccc(F)c2)cnn1C in the molecule halo with a thiol.,Cc1c(NC(=S)Nc2cccc(S)c2)cnn1C +SubComponent,Please substitute a halo in the molecule Cc1c(NC(=S)Nc2cccc(F)c2)cnn1C with a thiol.,Cc1c(NC(=S)Nc2cccc(S)c2)cnn1C DelComponent,Modify the molecule COC(=O)c1cccc(NC(=O)c2ccc(Br)c(F)c2)c1C by removing a halo.,COC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1C LogP,Modify the molecule CC(C)CCCC1(O)CCC(C)(C)C1 to have a higher LogP value.,CC(C)CCCC1CCC(C)(C)C1 MR,Optimize the molecule CC(CCCc1ccccc1)C(=O)[S-] to have a higher MR value.,CC(CCCc1ccccc1)(C(=O)[S-])c1ccccc1 @@ -4144,7 +4144,7 @@ BondNum,"The molecule is composed of 14 single bonds, 2 double bonds, 6 rotatabl FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, 4 halo groups, 1 thioether group, and 1 sulfide group.",Cn1c(Cn2cc(C(F)(F)F)ccc2=O)nnc1SCC(=O)Nc1ccc(Cl)cc1 AddComponent,Add a hydroxyl to the molecule CC(C)(C)CC(=O)Nc1c(-c2ccccc2)nc2ccccn12.,CC(C)(C)C(O)C(=O)Nc1c(-c2ccccc2)nc2ccccn12 SubComponent,Please substitute a nitrile in the molecule Cc1ccc(-c2csc3ncnc(OCc4ccc(C#N)cc4)c23)cc1 with a aldehyde.,CC(=O)c1ccc(COc2ncnc3scc(-c4ccc(C)cc4)c23)cc1 -DelComponent,Please remove a CC(C)[NH+](CC1CC1)C1CCc2ccccc2NC1 from the molecule amine.,CC(C)[NH+](CC1CC1)C1CCc2ccccc2C1 +DelComponent,Please remove a amine from the molecule CC(C)[NH+](CC1CC1)C1CCc2ccccc2NC1.,CC(C)[NH+](CC1CC1)C1CCc2ccccc2C1 LogP,Modify the molecule Cc1noc(CC[NH2+]CC(=O)NC(C)C(C)C)n1 to decrease its LogP value.,Cc1noc(CC[NH2+]CC(=O)NC(C)C(C)CO)n1 MR,Modify the molecule COc1ccc2nc(CN3CC[NH+](CC(=O)Nc4cccc5ccccc45)CC3)[nH]c2c1 to decrease its MR value.,COc1ccc2nc(CN3CC[NH+](c4cccc5ccccc45)CC3)[nH]c2c1 QED,Modify the molecule [NH3+]C(c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1I to increase its QED value.,N#CC(F)(F)c1ccc(C([NH3+])c2ccc(F)cc2I)cc1 @@ -4152,8 +4152,8 @@ AtomNum,"There is a molecule with 17 carbon atoms, 2 oxygen atoms, and 4 nitroge BondNum,"The molecule contains 9 single bonds, 3 rotatable bonds, and 12 aromatic bonds.",Cc1cc(C[NH2+]C2Cc3ccccc3C2)ccc1Br FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, and 2 amine groups.",COc1ccc(NC(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)=[NH+]Cc2ccncc2)cc1OC AddComponent,Add a benzene ring to the molecule Cc1ccoc1C[NH2+]CCCS(C)(=O)=O.,Cc1ccoc1C[NH2+]CCC(c1ccccc1)S(C)(=O)=O -SubComponent,Please substitute a CCCCC1CCC(C(=O)Nc2ccc(F)c(N)c2)CC1 in the molecule halo with a carboxyl.,CCCCC1CCC(C(=O)Nc2ccc(C(=O)[OH])c(N)c2)CC1 -DelComponent,Remove a CCO[Si](Cl)(Cl)CCCC#N from the molecule nitrile.,CCC[Si](Cl)(Cl)OCC +SubComponent,Please substitute a halo in the molecule CCCCC1CCC(C(=O)Nc2ccc(F)c(N)c2)CC1 with a carboxyl.,CCCCC1CCC(C(=O)Nc2ccc(C(=O)[OH])c(N)c2)CC1 +DelComponent,Remove a nitrile from the molecule CCO[Si](Cl)(Cl)CCCC#N.,CCC[Si](Cl)(Cl)OCC LogP,Please optimize the molecule N=c1c2c(ncn1N)Oc1cc(F)cc(F)c1C2c1cccc(N)c1 to have a lower LogP value.,N=c1c2c(ncn1N)Oc1cc(F)cc(F)c1C2N MR,Optimize the molecule Cc1occc1C(O)c1ccc2c(c1)OCC(C)CO2 to have a higher MR value.,Cc1occc1C(NO)c1ccc2c(c1)OCC(C)CO2 QED,Optimize the molecule CCc1nc(Br)[nH]c1C[NH3+] to have a lower QED value.,CCc1nc(C(=O)[OH])[nH]c1C[NH3+] @@ -4161,7 +4161,7 @@ AtomNum,"The molecule has 16 carbon atoms, 1 oxygen atom, and 4 nitrogen atoms." BondNum,"Please generate a molecule composed of 18 single bonds, 2 double bonds, 7 rotatable bonds, and 18 aromatic bonds.",COc1ccc(OC)c(C2=C(O)C(=O)N(c3cc(OC)c(Cl)cc3OC)C2c2ccc(C)cc2)c1 FunctionalGroup,"The molecule has 4 hydroxyl groups, and 1 aldehyde group.",NC(=O)OCC(O)C(O)C(O)C(O)C=O AddComponent,Please add a amine to the molecule CS(=O)(=O)Nc1cccc(CNCl)c1.,CS(=O)(=O)Nc1cccc(CNCl)c1N -SubComponent,Please substitute a C[NH2+]CC(O)c1cc(C)c2c(ccn2C)c1 in the molecule hydroxyl with a nitrile.,C[NH2+]CC(C#N)c1cc(C)c2c(ccn2C)c1 +SubComponent,Please substitute a hydroxyl in the molecule C[NH2+]CC(O)c1cc(C)c2c(ccn2C)c1 with a nitrile.,C[NH2+]CC(C#N)c1cc(C)c2c(ccn2C)c1 DelComponent,Please remove a benzene ring from the molecule Cc1cc(C)c(S(=O)(=O)[O-])c(C=Cc2ccccc2)c1.,C=Cc1cc(C)cc(C)c1S(=O)(=O)[O-] LogP,Please modify the molecule Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(F)c(F)c2)c(C)c1 to decrease its LogP value.,Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(NO)c(F)c2)c(C)c1 MR,Modify the molecule CC(C)c1cc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)n[nH]1 to have a lower MR value.,CC(C)c1cc(NC(=O)c2cnn(Cc3ccccc3)c2)n[nH]1 @@ -4179,7 +4179,7 @@ AtomNum,"Please generate a molecule consisting 15 carbon atoms, 1 oxygen atom, 3 BondNum,"The molecule is composed of 4 single bonds, 1 triple bond, 2 rotatable bonds, and 11 aromatic bonds.",Cc1nnc(Sc2cc(C#N)ccn2)s1 FunctionalGroup,"The molecule contains 1 halo group, 1 thioether group, and 1 sulfide group.",CCC1(n2c(SCC(=O)[O-])nc3ccc(F)cc32)CCC1 AddComponent,Please add a benzene ring to the molecule CCOC(=O)[N-]S(=O)(=O)NCc1cccc(O)c1.,O=C([N-]S(=O)(=O)NCc1cccc(O)c1)OCCc1ccccc1 -SubComponent,Substitute a Cc1cccc(-c2ccc(C3C(CO)[NH+]4CCCCN(S(=O)(=O)c5ccc(C(F)(F)F)nc5C)CC34)cc2)c1C in the molecule hydroxyl with a nitro.,Cc1cccc(-c2ccc(C3C(CNO)[NH+]4CCCCN(S(=O)(=O)c5ccc(C(F)(F)F)nc5C)CC34)cc2)c1C +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,Cc1cccc(-c2ccc(C3C(CNO)[NH+]4CCCCN(S(=O)(=O)c5ccc(C(F)(F)F)nc5C)CC34)cc2)c1C DelComponent,Please remove a amide from the molecule CC(C)C([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-].,CC(C)C([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1C(Cc2c[nH]c3ccccc23)CCC1C(=O)[O-] LogP,Modify the molecule O=C(COc1ccc2ccccc2c1)NNC(=O)Nc1ccc(Cl)cc1 to decrease its LogP value.,O=C(COc1ccc2ccccc2c1)NNC(=O)Nc1ccc(O)cc1 MR,Modify the molecule CCCCOc1cccc(C2=C(O)C(=O)N(c3ccc4ccccc4c3)C2c2ccc(N(CC)CC)cc2)c1 to have a higher MR value.,CCCCOc1cccc(C2=C(O)C(=O)N(c3ccc4ccccc4c3)C2c2ccc(N(CC)CCO)cc2)c1 @@ -4188,8 +4188,8 @@ AtomNum,"The molecule contains 18 carbon atoms, 2 oxygen atoms, and 1 nitrogen a BondNum,"There is a molecule with 19 single bonds, 1 double bond, 8 rotatable bonds, and 22 aromatic bonds.",COc1n[nH]c2[nH+]cc(-c3ccccc3)c(N3CCN(C(=O)C(C[NH2+]C(C)C)c4ccc(Cl)cc4)CC3)c12 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ketone group, 1 amine group, 1 halo group, and 1 sulfide group.",COc1ccc(C2CC(=O)C3=C(C2)Nc2ccc(Cl)cc2S3)cc1 AddComponent,Please add a carboxyl to the molecule CC(C)[NH+]1CCCC(C[NH3+])C1c1ccc(Br)cc1[N+](=O)[O-].,CC(C)[NH+]1CCCC(C[NH3+])C1c1cc(C(=O)O)c(Br)cc1[N+](=O)[O-] -SubComponent,Modify the molecule halo by substituting a O=C(Cc1csc(-c2ccccc2Cl)n1)NCC#Cc1cccc(C(F)(F)F)c1 with a thiol.,O=C(Cc1csc(-c2ccccc2S)n1)NCC#Cc1cccc(C(F)(F)F)c1 -DelComponent,Modify the molecule hydroxyl by removing a Cc1coc2ccc(NC(=O)N3CCCC3C3CC(C)CCC3O)cc12.,Cc1coc2ccc(NC(=O)N3CCCC3C3CCCC(C)C3)cc12 +SubComponent,Modify the molecule O=C(Cc1csc(-c2ccccc2Cl)n1)NCC#Cc1cccc(C(F)(F)F)c1 by substituting a halo with a thiol.,O=C(Cc1csc(-c2ccccc2S)n1)NCC#Cc1cccc(C(F)(F)F)c1 +DelComponent,Modify the molecule Cc1coc2ccc(NC(=O)N3CCCC3C3CC(C)CCC3O)cc12 by removing a hydroxyl.,Cc1coc2ccc(NC(=O)N3CCCC3C3CCCC(C)C3)cc12 LogP,Please optimize the molecule Cc1nc(SC(C)C(=O)NCc2cccs2)c2c(C)c(C)sc2n1 to have a higher LogP value.,Cc1nc([SH](C)Cc2cccs2)c2c(C)c(C)sc2n1 MR,Please optimize the molecule Fc1ccc(C#CCCOc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2C(F)(F)F)cc1 to have a higher MR value.,CC(=O)c1ccc(C#CCCOc2ccc(Nc3nc(-c4cccnc4)c(F)s3)cc2C(F)(F)F)cc1 QED,Modify the molecule COc1ccc(C(c2ccc3ccccc3c2)c2cccc3cccnc23)cc1 to have a higher QED value.,COC(c1ccc2ccccc2c1)c1cccc2cccnc12 @@ -4206,8 +4206,8 @@ AtomNum,"There is a molecule consisting of 16 carbon atoms, 3 oxygen atoms, and BondNum,"Please generate a molecule composed of 23 single bonds, 3 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CC1(C)CCC(OC(=O)C=Cc2ccc(O)cc2)C2(C)C3C(=CCC12)COC3O FunctionalGroup,Please generate a molecule consisting and 1 sulfone group.,Cc1cn(C(C)CCC2(OS(C)(=O)=O)CC2)c(=O)[nH]c1=O AddComponent,Add a benzene ring to the molecule CC1CCCC(C([NH3+])c2cccc(I)c2)C1.,CC1CCCC(C([NH3+])c2cccc(I)c2)C1c1ccccc1 -SubComponent,Modify the molecule halo by substituting a NC(=O)C[NH+](CC(N)=O)Cc1ccc(F)c(C(N)=S)c1 with a hydroxyl.,NC(=O)C[NH+](CC(N)=O)Cc1ccc(O)c(C(N)=S)c1 -DelComponent,Remove a CCCNc1cccc(OC(C)C(F)(F)F)n1 from the molecule amine.,CCCc1cccc(OC(C)C(F)(F)F)n1 +SubComponent,Modify the molecule NC(=O)C[NH+](CC(N)=O)Cc1ccc(F)c(C(N)=S)c1 by substituting a halo with a hydroxyl.,NC(=O)C[NH+](CC(N)=O)Cc1ccc(O)c(C(N)=S)c1 +DelComponent,Remove a amine from the molecule CCCNc1cccc(OC(C)C(F)(F)F)n1.,CCCc1cccc(OC(C)C(F)(F)F)n1 LogP,Modify the molecule CC(C(=O)N(C)CCC#N)[NH+](C)CC(C)(C)O to increase its LogP value.,CC(C(=O)N(C)CCC#N)[NH+](C)CC(C)(O)Cc1ccccc1 MR,Optimize the molecule O=c1c2ccccc2nc(SCCOc2cccc([N+](=O)[O-])c2)n1C1CCCC1 to have a lower MR value.,O=c1c2ccccc2nc(SCCO[N+](=O)[O-])n1C1CCCC1 QED,Modify the molecule CSc1c(C)sc2c(C(=O)[O-])cccc12 to have a lower QED value.,CSc1c(C)sc2c(C(=O)[O-])ccc(-c3ccccc3)c12 @@ -4215,8 +4215,8 @@ AtomNum,"The molecule has 27 carbon atoms, 6 oxygen atoms, 2 nitrogen atoms, and BondNum,"There is a molecule with 9 single bonds, 1 double bond, 5 rotatable bonds, and 5 aromatic bonds.",O=C(C[NH2+]C1CC1)OCc1cccs1 FunctionalGroup,Please generate a molecule composed of and 1 hydroxyl group.,Cc1cc(N(C)C)cc(C2C[NH+](CC3(O)CCOCC3)CCO2)[nH+]1 AddComponent,Please add a hydroxyl to the molecule Clc1nc(Cl)nc(Nc2ccc(OCc3ccccc3)cc2)n1.,Oc1cc(OCc2ccccc2)ccc1Nc1nc(Cl)nc(Cl)n1 -SubComponent,Substitute a Cc1ccc(=O)n(C2COCC2NC(=O)c2ccc(Cl)s2)n1 in the molecule halo with a thiol.,Cc1ccc(=O)n(C2COCC2NC(=O)c2ccc(S)s2)n1 -DelComponent,Remove a O=C(NN1CCOCC1)c1ccc(OCc2c(-c3ccc(F)c(F)c3)noc2CO)nc1 from the molecule hydroxyl.,Cc1onc(-c2ccc(F)c(F)c2)c1COc1ccc(C(=O)NN2CCOCC2)cn1 +SubComponent,Substitute a halo in the molecule with a thiol.,Cc1ccc(=O)n(C2COCC2NC(=O)c2ccc(S)s2)n1 +DelComponent,Remove a hydroxyl from the molecule O=C(NN1CCOCC1)c1ccc(OCc2c(-c3ccc(F)c(F)c3)noc2CO)nc1.,Cc1onc(-c2ccc(F)c(F)c2)c1COc1ccc(C(=O)NN2CCOCC2)cn1 LogP,Please modify the molecule C[NH2+]CC(CO)c1cccc(O)c1 to increase its LogP value.,C[NH2+]CC(CF)c1cccc(O)c1 MR,Modify the molecule COc1ccc(C[NH2+]Cc2ccc(Cl)cc2)c(Cl)c1OC to decrease its MR value.,COc1ccc(C[NH2+]Cc2ccc(Cl)cc2)cc1OC QED,Please optimize the molecule O=S(=O)(Nc1ccc(CCl)cc1)c1ccn[nH]1 to have a lower QED value.,NC(Cl)c1ccc(NS(=O)(=O)c2ccn[nH]2)cc1 @@ -4224,7 +4224,7 @@ AtomNum,"The molecule contains 20 carbon atoms, 2 oxygen atoms, 2 nitrogen atoms BondNum,"The molecule consists of 12 single bonds, 2 double bonds, 4 rotatable bonds, and 17 aromatic bonds.",O=S(=O)(Nc1ccccc1-c1cn2c([nH+]1)CCCC2)c1cc(Cl)c(Cl)cc1Cl FunctionalGroup,The molecule is composed of and 1 benzene ring group.,C=CC=Cc1cc2c3ccccc3c3c(c4ccccc4n3-c3ccccc3)c2c2c3ccccc3n(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c12 AddComponent,Please add a carboxyl to the molecule CCN(C(=O)c1n[nH]c(C)n1)C(C)CC(=O)[O-].,CCN(C(=O)c1n[nH]c(C)n1)C(CC(=O)[O-])CC(=O)O -SubComponent,Modify the molecule hydroxyl by substituting a OCc1cncc(N2C3CCC2CC(O)C3)n1 with a nitrile.,N#CCc1cncc(N2C3CCC2CC(O)C3)n1 +SubComponent,Modify the molecule OCc1cncc(N2C3CCC2CC(O)C3)n1 by substituting a hydroxyl with a nitrile.,N#CCc1cncc(N2C3CCC2CC(O)C3)n1 DelComponent,Please remove a benzene ring from the molecule COP(=O)([O-])Oc1ccc(C#N)cc1.,COP(=O)([O-])OC#N LogP,Please optimize the molecule CCC(=O)N1CCOCC1Nc1cc[nH+]c(-c2cc(-c3c(Cl)cccc3Cl)no2)c1 to have a lower LogP value.,CC(=O)c1cccc(Cl)c1-c1cc(-c2cc(NC3COCCN3C(=O)CC)cc[nH+]2)on1 MR,Modify the molecule CNc1nc(Cl)nc(N2CCCCC2)n1 to have a higher MR value.,CC(=O)c1nc(NC)nc(N2CCCCC2)n1 @@ -4251,8 +4251,8 @@ AtomNum,"The molecule consists of 28 carbon atoms, 2 oxygen atoms, 3 nitrogen at BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 7 rotatable bonds, and 10 aromatic bonds.",CCC(C(=O)[O-])n1c(COC)nc2cc(OC)c(OC)cc21 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ester group, 1 amide group, 1 halo group, 1 thioether group, and 2 sulfide groups.",COC(=O)c1c(NC(=O)CSc2ccc(Cl)cc2)sc2ccccc12 AddComponent,Modify the molecule CCC[NH2+]CCC(C)(C)C1CCCCCC1 by adding a benzene ring.,CCC[NH2+]CCC(C)(C)C1CCCCC(c2ccccc2)C1 -SubComponent,Please substitute a COc1ccc(N)cc1S(=O)(=O)Nc1ncnc(Cl)c1Cl in the molecule halo with a aldehyde.,CC(=O)c1ncnc(NS(=O)(=O)c2cc(N)ccc2OC)c1Cl -DelComponent,Please remove a CCCn1c(SC(C)C(=O)Nc2ccc(F)c(Cl)c2)n[nH]c1=O from the molecule benzene ring.,CCCn1c(SC(C)C(=O)N(F)Cl)n[nH]c1=O +SubComponent,Please substitute a halo in the molecule COc1ccc(N)cc1S(=O)(=O)Nc1ncnc(Cl)c1Cl with a aldehyde.,CC(=O)c1ncnc(NS(=O)(=O)c2cc(N)ccc2OC)c1Cl +DelComponent,Please remove a benzene ring from the molecule CCCn1c(SC(C)C(=O)Nc2ccc(F)c(Cl)c2)n[nH]c1=O.,CCCn1c(SC(C)C(=O)N(F)Cl)n[nH]c1=O LogP,Optimize the molecule Cc1cc(C(=O)NC2CCC(F)(F)CC2)c2[nH]ncc2c1 to have a lower LogP value.,Cc1cc(C(=O)NC2CCC(F)CC2)c2[nH]ncc2c1 MR,Modify the molecule Fc1ccc(NC(c2ccc(F)cc2)c2nccc3ccccc23)cc1 to increase its MR value.,O=C(O)c1cc(F)ccc1C(Nc1ccc(F)cc1)c1nccc2ccccc12 QED,Modify the molecule CCN(CC1CCC1)c1ccc(C=O)cc1 to increase its QED value.,CCN(CC1CCC1)c1ccc(C=O)cc1-c1ccccc1 @@ -4278,7 +4278,7 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 5 oxygen atoms, 4 nitrogen BondNum,"Please generate a molecule consisting 10 single bonds, 3 double bonds, 1 triple bond, 8 rotatable bonds, and 5 aromatic bonds.",C#CCCC(=O)c1sccc1CCC=CCC(=O)[O-] FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 ketone group, and 4 halo groups.",COCCC(C)C(=O)c1ccc(Br)c(C(F)(F)F)c1 AddComponent,Please add a benzene ring to the molecule CCOC(=O)c1cccn2nc(-c3cccc(C)n3)c(-c3ccc(F)cc3)c12.,CCOC(=O)c1cccn2nc(-c3nc(C)ccc3-c3ccccc3)c(-c3ccc(F)cc3)c12 -SubComponent,Substitute a CC(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccccc1C(C)C in the molecule halo with a nitro.,CC(=O)N(CC(=O)NCc1ccc(NO)cc1)c1ccccc1C(C)C +SubComponent,Substitute a halo in the molecule with a nitro.,CC(=O)N(CC(=O)NCc1ccc(NO)cc1)c1ccccc1C(C)C DelComponent,Modify the molecule c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3Oc3ccccc3-4)c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4cc5ccccc5cc43)cc2)cc1 by removing a benzene ring.,c1ccc(N(c2ccc3c(c2)-c2ccccc2Oc2ccccc2-3)c2ccc3c(c2)-c2ccccc2-c2ccccc2C32c3ccccc3-c3cc4ccccc4cc32)cc1 LogP,Please modify the molecule CN(Cc1ccccc1F)C(=O)CCNC(=O)c1ccsc1 to decrease its LogP value.,CN(CF)C(=O)CCNC(=O)c1ccsc1 MR,Optimize the molecule CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1 to have a lower MR value.,CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1 @@ -4287,8 +4287,8 @@ AtomNum,"There is a molecule composed of 14 carbon atoms, 5 oxygen atoms, 1 nitr BondNum,"Please generate a molecule composed of 15 single bonds, 2 double bonds, and 1 rotatable bond.",CC1=NN(C2CC[NH2+]CC2)C(=O)C12CC2 FunctionalGroup,"Please generate a molecule consisting 1 hydroxyl group, 1 amide group, 2 amine groups, and 1 sulfide group.",NC(=O)C(O)CNc1snc(N)c1-c1ccncc1 AddComponent,Please add a amine to the molecule CNc1cc(Nc2c(F)cccc2Br)nc(C(F)(F)F)n1.,CNc1cc(Nc2c(F)ccc(N)c2Br)nc(C(F)(F)F)n1 -SubComponent,Modify the molecule halo by substituting a C[NH+]1C2CCC1c1c(n(CCCc3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc13)C2 with a hydroxyl.,C[NH+]1C2CCC1c1c(n(CCCc3ccc(C(O)(F)F)nc3)c3ccc(Cl)cc13)C2 -DelComponent,Modify the molecule halo by removing a C[NH2+]CC(=O)NC(C)(C)c1ccc(Br)cc1.,C[NH2+]CC(=O)NC(C)(C)c1ccccc1 +SubComponent,Modify the molecule C[NH+]1C2CCC1c1c(n(CCCc3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc13)C2 by substituting a halo with a hydroxyl.,C[NH+]1C2CCC1c1c(n(CCCc3ccc(C(O)(F)F)nc3)c3ccc(Cl)cc13)C2 +DelComponent,Modify the molecule C[NH2+]CC(=O)NC(C)(C)c1ccc(Br)cc1 by removing a halo.,C[NH2+]CC(=O)NC(C)(C)c1ccccc1 LogP,Modify the molecule Cn1nccc1S(=O)(=O)NC1(c2ccc(F)cc2)CC1 to have a lower LogP value.,O=S(=O)(NC1(c2ccc(F)cc2)CC1)c1ccnn1CO MR,Please modify the molecule COc1cc(SC)ccc1C(=O)NN1CCCCC1 to increase its MR value.,COc1cc(SC)ccc1C(=O)NN1CCCC(N)C1 QED,Please optimize the molecule Cc1ccc(NC(=O)CN2NC(=O)CC23CCCCC3)cc1C to have a lower QED value.,Cc1cc(NC(=O)CN2NC(=O)CC23CCCCC3)ccc1Cc1ccccc1 @@ -4296,8 +4296,8 @@ AtomNum,"The molecule consists of 12 carbon atoms, 3 oxygen atoms, 4 nitrogen at BondNum,"Please generate a molecule with 10 single bonds, 5 rotatable bonds, and 12 aromatic bonds.",CCCc1nc(Cl)cc(Nc2ccc(C)c(N(C)C)c2)n1 FunctionalGroup,Please generate a molecule composed of and 3 amide groups.,O=C(CCN1C(=O)C2CCCCC2C1=O)NCCC1CCCO1 AddComponent,Modify the molecule COCC(Cl)CCNC(=O)c1ccc(Cl)c(Br)c1 by adding a benzene ring.,O=C(NCCC(Cl)COCc1ccccc1)c1ccc(Cl)c(Br)c1 -SubComponent,Modify the molecule hydroxyl by substituting a CCC1COCC[NH+]1CC(O)C[NH2+]CC(C)C with a carboxyl.,CCC1COCC[NH+]1CC(C[NH2+]CC(C)C)C(=O)[OH] -DelComponent,Modify the molecule thiol by removing a CC[NH+](CC)CCCCCS.,CCCCC[NH+](CC)CC +SubComponent,Modify the molecule CCC1COCC[NH+]1CC(O)C[NH2+]CC(C)C by substituting a hydroxyl with a carboxyl.,CCC1COCC[NH+]1CC(C[NH2+]CC(C)C)C(=O)[OH] +DelComponent,Modify the molecule CC[NH+](CC)CCCCCS by removing a thiol.,CCCCC[NH+](CC)CC LogP,Please modify the molecule Cn1c(Cl)c[nH+]c1C(O)c1c(Cl)ccc(F)c1F to decrease its LogP value.,CC(=O)c1c[nH+]c(C(O)c2c(Cl)ccc(F)c2F)n1C MR,Please optimize the molecule CC(C=CC1=C(C)CCCC1(C)C)=N[NH+]=C(N)N to have a higher MR value.,CC(C=C(C1=C(C)CCCC1(C)C)c1ccccc1)=N[NH+]=C(N)N QED,Optimize the molecule CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)NC2CCN(C(=O)c3ccco3)CC2)c1 to have a higher QED value.,CC(C)NS(=O)(=O)c1cccc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)c1 @@ -4306,7 +4306,7 @@ BondNum,"There is a molecule consisting of 21 single bonds, 3 double bonds, 10 r FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 halo group.",CC(C)c1ccc(C(=O)N(C)C(C)(C)CBr)cc1 AddComponent,Add a hydroxyl to the molecule Cc1cc(C(Cl)c2cc(Br)c(C)s2)ccc1Br.,Cc1cc(C(Cl)c2cc(Br)c(C)s2)cc(O)c1Br SubComponent,Please substitute a halo in the molecule CCCn1c(SCC(=O)c2ccc(NC(C)=O)cc2F)n[nH]c1=O with a nitro.,CCCn1c(SCC(=O)c2ccc(NC(C)=O)cc2NO)n[nH]c1=O -DelComponent,Modify the molecule hydroxyl by removing a O=C(NCC1CC(c2ncn[nH]2)CC1O)c1ccc(Cl)cc1F.,O=C(NCC1CCC(c2ncn[nH]2)C1)c1ccc(Cl)cc1F +DelComponent,Modify the molecule O=C(NCC1CC(c2ncn[nH]2)CC1O)c1ccc(Cl)cc1F by removing a hydroxyl.,O=C(NCC1CCC(c2ncn[nH]2)C1)c1ccc(Cl)cc1F LogP,Please optimize the molecule CCCCCN(C)c1ccc(Cn2c(C)nc3ccc(C(=O)OCC)cc32)c(Cl)c1 to have a lower LogP value.,CC(=O)c1cc(N(C)CCCCC)ccc1Cn1c(C)nc2ccc(C(=O)OCC)cc21 MR,Modify the molecule Nc1cccc(C(=O)N2CCc3sccc3C2)c1Br to decrease its MR value.,N#Cc1c(N)cccc1C(=O)N1CCc2sccc2C1 QED,Optimize the molecule O=[N+]([O-])c1cc(Br)c(Oc2cc(F)cc(CO)c2)c(Br)c1 to have a lower QED value.,ONCc1cc(F)cc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)c1 @@ -4315,7 +4315,7 @@ BondNum,"Please generate a molecule with 11 single bonds, 2 double bonds, 6 rota FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amide group, 1 amine group, 2 halo groups, and 1 sulfone group.",CONS(=O)(=O)c1c(Cl)cccc1NC(=O)c1cc2ccccc2nc1Oc1ccc(Cl)cc1OC AddComponent,Modify the molecule CNC(=O)c1cc(OCC2CCC[NH2+]2)ccn1 by adding a benzene ring.,CNC(=O)c1cc(OCC2CCC[NH2+]2)cc(-c2ccccc2)n1 SubComponent,Please substitute a halo in the molecule O=C(C1COc2ccc(Cl)cc2C1)N1CCC(N2CCCS2(=O)=O)CC1 with a nitrile.,N#Cc1ccc2c(c1)CC(C(=O)N1CCC(N3CCCS3(=O)=O)CC1)CO2 -DelComponent,Please remove a OC1CCC([NH2+]C2c3ccccc3CCc3ccccc32)CC1 from the molecule hydroxyl.,c1ccc2c(c1)CCc1ccccc1C2[NH2+]C1CCCCC1 +DelComponent,Please remove a hydroxyl from the molecule OC1CCC([NH2+]C2c3ccccc3CCc3ccccc32)CC1.,c1ccc2c(c1)CCc1ccccc1C2[NH2+]C1CCCCC1 LogP,Optimize the molecule C[NH+]=C(NCc1ccc(N2CCOCC2)c(F)c1)NCc1ccc2c(c1)OCO2 to have a lower LogP value.,C[NH+]=C(NCc1ccc(N2CCOCC2)cc1)NCc1ccc2c(c1)OCO2 MR,Modify the molecule O=C(c1ccncc1Cl)N1CCCCCC1 to have a higher MR value.,O=C(c1ccncc1Cl)N1CCCC(c2ccccc2)CC1 QED,Please modify the molecule COc1ncc(-c2csc(Nc3ccc(CCCCCc4ccccc4)c(C(F)(F)F)c3)n2)cn1 to decrease its QED value.,COc1ncc(-c2csc(Nc3cc(N)c(CCCCCc4ccccc4)c(C(F)(F)F)c3)n2)cn1 @@ -4350,8 +4350,8 @@ AtomNum,"Please generate a molecule with 20 carbon atoms, 2 oxygen atoms, 1 nitr BondNum,"The molecule is composed of 10 single bonds, 1 double bond, 6 rotatable bonds, and 17 aromatic bonds.",COc1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1OC FunctionalGroup,The molecule contains and 1 benzene ring group.,CC(NC(=O)OCc1ccccc1)C1CCC=CO1 AddComponent,Modify the molecule CN=Cc1ccc(-c2cc3n(n2)C(C)CN(CC(=O)N(C)CCC#N)C3=O)c(NC(=O)CO)c1 by adding a hydroxyl.,CN=Cc1ccc(-c2cc3n(n2)C(C)CN(CC(=O)N(C)CCC#N)C3=O)c(NC(=O)CO)c1O -SubComponent,Please substitute a CCCOc1c(Cl)cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1OCC in the molecule halo with a nitrile.,CCCOc1c(C#N)cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1OCC -DelComponent,Modify the molecule halo by removing a COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3Br)oc2C(F)(F)F)cn1.,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3Br)oc2C(F)F)cn1 +SubComponent,Please substitute a halo in the molecule CCCOc1c(Cl)cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1OCC with a nitrile.,CCCOc1c(C#N)cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1OCC +DelComponent,Modify the molecule COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3Br)oc2C(F)(F)F)cn1 by removing a halo.,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3Br)oc2C(F)F)cn1 LogP,Please modify the molecule Cc1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)no1 to increase its LogP value.,Cc1cc(C(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3NO)C2)no1 MR,Modify the molecule CCn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1C to have a higher MR value.,CCn1c(SCc2nc(-c3ccc(NO)cc3)no2)nnc1-c1ccccc1C QED,Optimize the molecule CS(=O)(=O)c1ccc2nc(-c3sccc3N)[nH]c2c1 to have a higher QED value.,CS(=O)(=O)c1ccc2nc(-c3cccs3)[nH]c2c1 @@ -4378,7 +4378,7 @@ BondNum,"The molecule is composed of 8 single bonds, 2 rotatable bonds, and 6 ar FunctionalGroup,"There is a molecule composed of 1 amide group, and 2 sulfide groups.",Cc1ccc(-c2cc(C(=O)NCCc3nccs3)c3c(C)noc3n2)s1 AddComponent,Please add a benzene ring to the molecule CC([NH2+]Cc1ncc[nH]1)c1nnc2n1CCCCC2.,CC([NH2+]Cc1ncc[nH]1)(c1ccccc1)c1nnc2n1CCCCC2 SubComponent,Please substitute a hydroxyl in the molecule CC1CC(C(=O)N2CCC3(O)CCCCC3C2)CO1 with a nitro.,CC1CC(C(=O)N2CCC3(NO)CCCCC3C2)CO1 -DelComponent,Modify the molecule nitrile by removing a Cn1cc(Nc2cc(C#N)[nH]c(=O)n2)c2ccccc21.,Cn1cc(Nc2cc[nH]c(=O)n2)c2ccccc21 +DelComponent,Modify the molecule Cn1cc(Nc2cc(C#N)[nH]c(=O)n2)c2ccccc21 by removing a nitrile.,Cn1cc(Nc2cc[nH]c(=O)n2)c2ccccc21 LogP,Modify the molecule CC1CCC(Oc2nccc(C#N)c2C(=O)[O-])(C(=O)c2c(F)cccc2-c2ncccn2)C[NH2+]1 to decrease its LogP value.,CC1CCC(Oc2nccc(C#N)c2C(=O)[O-])(C(=O)c2c(C#N)cccc2-c2ncccn2)C[NH2+]1 MR,Modify the molecule CCC(O)C[NH+]1CCCCC(COC)C1 to have a lower MR value.,CCCC[NH+]1CCCCC(COC)C1 QED,Please modify the molecule O=c1c(Cc2ccco2)nc2c(C#Cc3ccccc3)[nH]c(-c3ccccc3)cn1-2 to increase its QED value.,O=c1c(Cc2ccco2)nc2c(C#Cc3ccccc3)[nH]ccn1-2 @@ -4386,8 +4386,8 @@ AtomNum,"There is a molecule consisting of 20 carbon atoms, 3 oxygen atoms, and BondNum,"Please generate a molecule consisting 17 single bonds, 3 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",CC(=C1SC(=[NH+]c2ccncc2Cl)N(C2CCCCC2)C1=O)c1ccc(N)cc1 FunctionalGroup,"Please generate a molecule composed of 1 amine group, and 3 halo groups.",Cc1cc(Nc2cccc3ccccc23)c2ccc(C(F)(F)F)cc2n1 AddComponent,Modify the molecule C#CCSCCNC(=O)N(CCC(=O)[O-])C(C)(C)C by adding a hydroxyl.,C#CCSCCNC(=O)N(CC(O)C(=O)[O-])C(C)(C)C -SubComponent,Substitute a COc1c2c(c(OC)c3c1SC(=C1C(=O)N(c4ccccc4)N=C1C1CO1)S3)SC(=C1C(=O)N(c3ccccc3)N=C1C(C)O)S2 in the molecule hydroxyl with a carboxyl.,COc1c2c(c(OC)c3c1SC(=C1C(=O)N(c4ccccc4)N=C1C(C)C(=O)[OH])S3)SC(=C1C(=O)N(c3ccccc3)N=C1C1CO1)S2 -DelComponent,Modify the molecule hydroxyl by removing a O=C(C(O)CO)C1(O)C(O)C(O)C(O)C(O)C1(O)[P+](=O)[O-].,O=C(C(O)CO)C1(O)C(O)C(O)C(O)CC1(O)[P+](=O)[O-] +SubComponent,Substitute a hydroxyl in the molecule with a carboxyl.,COc1c2c(c(OC)c3c1SC(=C1C(=O)N(c4ccccc4)N=C1C(C)C(=O)[OH])S3)SC(=C1C(=O)N(c3ccccc3)N=C1C1CO1)S2 +DelComponent,Modify the molecule O=C(C(O)CO)C1(O)C(O)C(O)C(O)C(O)C1(O)[P+](=O)[O-] by removing a hydroxyl.,O=C(C(O)CO)C1(O)C(O)C(O)C(O)CC1(O)[P+](=O)[O-] LogP,Modify the molecule Cc1[nH]ccc1C(=O)Oc1ccc2c(c1)NC(=O)CC2 to have a higher LogP value.,Cc1[nH]ccc1C(=O)Oc1ccc2c(c1)C2 MR,Modify the molecule Cc1cc(Br)cc([N+](=O)[O-])c1OCCCC(N)=[NH2+] to have a lower MR value.,Cc1cc(C(=O)[OH])cc([N+](=O)[O-])c1OCCCC(N)=[NH2+] QED,Please optimize the molecule CN1CC[NH+](Cc2cccc(-c3ccc4c(Nc5ccc(Sc6nccn6C)c(Cl)c5)c(C#N)cnc4c3)n2)CC1 to have a lower QED value.,CN1CC[NH+](Cc2cccc(-c3ccc4c(Nc5ccc(Sc6nccn6C)c(Cl)c5)c(S)cnc4c3)n2)CC1 @@ -4395,8 +4395,8 @@ AtomNum,"The molecule consists of 11 carbon atoms, 1 oxygen atom, and 3 nitrogen BondNum,"The molecule consists of 17 single bonds, 1 double bond, 1 triple bond, 6 rotatable bonds, and 16 aromatic bonds.",Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCC1(c2ccc(F)cc2)CCCCC1 FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 ketone group, 1 ester group, and 1 amide group.",Cc1cc(C)c(C(=O)C(C)OC(=O)c2ccc(OCC(N)=O)cc2)cc1C AddComponent,Add a benzene ring to the molecule CCNC(NCC1CCC[NH+]1Cc1ccccc1)=[NH+]CC(=O)Nc1ccc(O)cc1.,CCNC(NCC1(c2ccccc2)CCC[NH+]1Cc1ccccc1)=[NH+]CC(=O)Nc1ccc(O)cc1 -SubComponent,Modify the molecule halo by substituting a CC(C)(C)c1ccc2nc(C(F)F)cc(NN)c2c1 with a hydroxyl.,CC(C)(C)c1ccc2nc(C(O)F)cc(NN)c2c1 -DelComponent,Remove a O=C(NC1CCCCC1Cl)c1ccc(Br)s1 from the molecule halo.,O=C(NC1CCCCC1)c1ccc(Br)s1 +SubComponent,Modify the molecule CC(C)(C)c1ccc2nc(C(F)F)cc(NN)c2c1 by substituting a halo with a hydroxyl.,CC(C)(C)c1ccc2nc(C(O)F)cc(NN)c2c1 +DelComponent,Remove a halo from the molecule O=C(NC1CCCCC1Cl)c1ccc(Br)s1.,O=C(NC1CCCCC1)c1ccc(Br)s1 LogP,Modify the molecule c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)Oc3ccccc3C53c4ccccc4N(c4ccccc4)c4ccccc43)nc(-c3ccccc3)n2)cc1 to have a lower LogP value.,c1ccc(-c2nccc(-n3c4ccccc4c4cc5c(cc43)Oc3ccccc3C53c4ccccc4N(c4ccccc4)c4ccccc43)n2)cc1 MR,Please modify the molecule C1=CC(n2c3ccccc3c3c4ccccc4c(-c4ccc5cc(-c6ccc7c(c6)c6ccccc6n7C6N=c7ccccc7=C(c7ccccc7)[NH2+]6)ccc5c4)cc32)=CCC1 to decrease its MR value.,C1=CC(n2c3ccccc3c3c4ccccc4c(-c4ccc5cc(-c6ccc7c(c6)c6ccccc6n7C6N=c7ccccc7=C[NH2+]6)ccc5c4)cc32)=CCC1 QED,Please optimize the molecule CN(C(=O)OCc1ccccc1)C(C)(Cc1ccc(O)cc1)[NH+]1CCCC1 to have a lower QED value.,CN(C(=O)OCc1ccccc1)C(C)(Cc1ccc(Cl)cc1)[NH+]1CCCC1 @@ -4404,8 +4404,8 @@ AtomNum,"There is a molecule consisting of 23 carbon atoms, 3 oxygen atoms, and BondNum,"The molecule contains 12 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",Cc1cccc(O)c1NS(=O)(=O)CC1CCCCC1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 2 amide groups.",CCOc1cc(C2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)ccc1OCC(N)=O AddComponent,Add a benzene ring to the molecule CO[SH](=O)=Nc1ccc(CNC(=O)COc2ccc(C(C)(C)C)c(F)c2)cc1F.,CC(C)(C)c1ccc(OCC(=O)NCc2ccc(N=[SH](=O)OCc3ccccc3)c(F)c2)cc1F -SubComponent,Substitute a CCCNc1nc(Cl)nc(NCC(C)C(C)C)n1 in the molecule halo with a aldehyde.,CC(=O)c1nc(NCCC)nc(NCC(C)C(C)C)n1 -DelComponent,Modify the molecule amide by removing a NC(=O)C[NH+]1CCCC(C(=O)NCCc2ccncc2)C1.,O=C(NCCc1ccncc1)C1CCC[NH+]C1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1nc(NCCC)nc(NCC(C)C(C)C)n1 +DelComponent,Modify the molecule NC(=O)C[NH+]1CCCC(C(=O)NCCc2ccncc2)C1 by removing a amide.,O=C(NCCc1ccncc1)C1CCC[NH+]C1 LogP,Optimize the molecule Cc1c(CC(C)[NH3+])c2cc(Br)ccc2n1C to have a lower LogP value.,Cc1c(CC(C)[NH3+])c2cc(S)ccc2n1C MR,Please modify the molecule C[NH2+]CC1C(c2sccc2Br)C1(C)C to decrease its MR value.,C[NH2+]CC1C(c2cccs2)C1(C)C QED,Please modify the molecule CN(CCc1ccc(F)cc1)c1ccc(N)cc1 to decrease its QED value.,CN(CCc1ccc(C(=O)[OH])cc1)c1ccc(N)cc1 @@ -4422,8 +4422,8 @@ AtomNum,"Please generate a molecule with 14 carbon atoms, 1 oxygen atom, 2 nitro BondNum,"Please generate a molecule composed of 13 single bonds, 11 rotatable bonds, and 6 aromatic bonds.",CCC[NH+](CCC)CCOCCCc1ccccc1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 hydroxyl group.",O=C([O-])c1c[nH+]c(Cc2cccc(O)c2)[nH]1 AddComponent,Modify the molecule BrCc1cnc(N2CCCCc3ccccc32)nc1 by adding a hydroxyl.,Oc1cccc2c1N(c1ncc(CBr)cn1)CCCC2 -SubComponent,Modify the molecule nitrile by substituting a CNC(C)(C#N)CSc1nnnn1C with a thiol.,CNC(C)(S)CSc1nnnn1C -DelComponent,Modify the molecule amide by removing a CC(C)CNC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O.,CC(C)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O +SubComponent,Modify the molecule CNC(C)(C#N)CSc1nnnn1C by substituting a nitrile with a thiol.,CNC(C)(S)CSc1nnnn1C +DelComponent,Modify the molecule CC(C)CNC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O by removing a amide.,CC(C)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O LogP,Please optimize the molecule COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CSc2ccc(C)cc2)n1C to have a higher LogP value.,COc1cc(Cl)c(Cc2ccccc2)cc1NC(=O)CSc1nnc(CSc2ccc(C)cc2)n1C MR,Please optimize the molecule CC1CC2CN(C(=O)CC3=CCCCC3)CCC2O1 to have a higher MR value.,CC1CC2CN(C(=O)CC3=C(O)CCCC3)CCC2O1 QED,Please modify the molecule CC[NH2+]C1CCCCC1c1sccc1Cl to decrease its QED value.,CC[NH2+]C1CCCCC1c1cccs1 @@ -4431,7 +4431,7 @@ AtomNum,"There is a molecule consisting of 10 carbon atoms, 5 oxygen atoms, 2 ni BondNum,"Please generate a molecule consisting 14 single bonds, 1 double bond, 1 rotatable bond, and 6 aromatic bonds.",CC1CN(C(=O)c2ccc(C(C)(C)C)cc2)CC(C)O1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amine group, 1 nitro group, 1 halo group, and 1 sulfone group.",O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1 AddComponent,Modify the molecule O=C1C(O)=C(c2ccc(OCc3ccccc3)cc2)C(c2ccco2)N1c1cccc(Cl)c1 by adding a benzene ring.,O=C1C(O)=C(c2ccc(OCc3ccccc3)cc2)C(c2ccco2)N1c1cc(Cl)ccc1-c1ccccc1 -SubComponent,Please substitute a CC(O)c1noc(-c2cc(Br)ccc2F)n1 in the molecule hydroxyl with a thiol.,CC(S)c1noc(-c2cc(Br)ccc2F)n1 +SubComponent,Please substitute a hydroxyl in the molecule CC(O)c1noc(-c2cc(Br)ccc2F)n1 with a thiol.,CC(S)c1noc(-c2cc(Br)ccc2F)n1 DelComponent,Please remove a benzene ring from the molecule Clc1cccc(OCCCSc2nnc(NCC3CCCO3)s2)c1.,ClOCCCSc1nnc(NCC2CCCO2)s1 LogP,Modify the molecule CC1OC(c2[nH]c(C3(NC(=O)OCc4ccccc4)CCC(CO)OC3)nc(=O)c2[O-])O1 to have a higher LogP value.,CC1OC(c2[nH]c(C3(NC(=O)OCc4ccccc4)CCC(CBr)OC3)nc(=O)c2[O-])O1 MR,Please modify the molecule CCNC(NC1CCN(c2cccc(Cl)c2)C1)=[NH+]CCc1cccc(C(=O)N(C)C)c1 to decrease its MR value.,CCNC(NC1CCN(c2ccccc2)C1)=[NH+]CCc1cccc(C(=O)N(C)C)c1 @@ -4441,7 +4441,7 @@ BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 1 tri FunctionalGroup,"Please generate a molecule consisting 1 ester group, 1 amide group, and 1 sulfide group.",CCC1CCCCN1C(=O)COC(=O)c1cccs1 AddComponent,Add a hydroxyl to the molecule COC(=O)CCSC(c1cccc(OCc2ccc3ccccc3n2)c1)C(O)(I)c1ccc2c(=O)cc(C#N)oc2c1.,COC(=O)CCSC(c1cc(O)cc(OCc2ccc3ccccc3n2)c1)C(O)(I)c1ccc2c(=O)cc(C#N)oc2c1 SubComponent,Modify the molecule CC[NH2+]CC(Cc1sccc1Br)C(C)C by substituting a halo with a carboxyl.,CC[NH2+]CC(Cc1sccc1C(=O)[OH])C(C)C -DelComponent,Modify the molecule benzene ring by removing a CC1(C)CCC2(COC(=O)c3ccccc3)CCC3(C)C(C(=O)CC4C5C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1.,CC1(C)CCC2(COC=O)CCC3(C)C(C(=O)CC4C5C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1 +DelComponent,Modify the molecule CC1(C)CCC2(COC(=O)c3ccccc3)CCC3(C)C(C(=O)CC4C5C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1 by removing a benzene ring.,CC1(C)CCC2(COC=O)CCC3(C)C(C(=O)CC4C5C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1 LogP,Optimize the molecule Cc1ncn(CCC2CCCC[NH+]2C)c(=O)c1Br to have a lower LogP value.,Cc1ncn(CCC2CCCC[NH+]2C)c(=O)c1S MR,Please modify the molecule COc1ccc(C(CNC(=O)C(=O)NCCc2ccccc2)[NH+]2CCN(C)CC2)cc1 to decrease its MR value.,COc1ccc(C(CN(O)CCc2ccccc2)[NH+]2CCN(C)CC2)cc1 QED,Optimize the molecule CC(C[NH2+]C1CCC1)Cc1c(F)ccc(Br)c1F to have a lower QED value.,CC(=O)c1ccc(Br)c(F)c1CC(C)C[NH2+]C1CCC1 @@ -4449,7 +4449,7 @@ AtomNum,"Please generate a molecule consisting 26 carbon atoms, 3 oxygen atoms, BondNum,"There is a molecule composed of 14 single bonds, 2 double bonds, 2 rotatable bonds, and 6 aromatic bonds.",CN(C)C(=O)C1C[NH2+]CCN1C(=O)c1cc(F)ccc1O FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 amide group, 1 amine group, and 1 halo group.",COc1cccc(N)c1C(=O)N(C)Cc1cccc(F)c1 AddComponent,Please add a benzene ring to the molecule CC(C(=O)OCC(=O)NC1CC1)N1C(=O)C2CC=CCC2C1=O.,CC(C(=O)OCC(=O)NC1CC1)N1C(=O)C2CC=C(c3ccccc3)CC2C1=O -SubComponent,Substitute a Brc1ccc2c(c1)CCC2[NH2+]CCc1ccccc1 in the molecule halo with a nitro.,ONc1ccc2c(c1)CCC2[NH2+]CCc1ccccc1 +SubComponent,Substitute a halo in the molecule with a nitro.,ONc1ccc2c(c1)CCC2[NH2+]CCc1ccccc1 DelComponent,Remove a halo from the molecule Cn1c(=O)c2cc(F)ccc2n2cnc(-n3cc(C4CC4)nn3)c12.,Cn1c(=O)c2ccccc2n2cnc(-n3cc(C4CC4)nn3)c12 LogP,Optimize the molecule Cc1cc(Cc2nc(C(C)[NH3+])cs2)ccc1F to have a lower LogP value.,Cc1cc(Cc2nc(C(C)[NH3+])cs2)ccc1O MR,Please modify the molecule Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CC3CCC(O)C3C2)c1 to increase its MR value.,CC(=O)C1CCC2CN(C(=O)CSc3nnc(C)n3-c3cc(C)ccc3C)CC21 @@ -4458,8 +4458,8 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, 2 oxygen atoms, 2 ni BondNum,"Please generate a molecule consisting 13 single bonds, 1 double bond, 5 rotatable bonds, and 10 aromatic bonds.",CC(C)c1nc2cc(NCCNC(=O)OC(C)(C)C)ccc2o1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amine group, and 2 halo groups.",CCCc1nn(C)c2c1nc(N)n2-c1ccc(Cl)c(Br)c1 AddComponent,Add a amine to the molecule COC1C[NH2+]CC1NS(=O)(=O)c1cccnc1C#N.,COC1(N)C[NH2+]CC1NS(=O)(=O)c1cccnc1C#N -SubComponent,Substitute a COC(=O)c1cc(N)cc(Oc2cccc(F)c2)c1 in the molecule halo with a nitro.,COC(=O)c1cc(N)cc(Oc2cccc(NO)c2)c1 -DelComponent,Modify the molecule amide by removing a CC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(Cl)ccc3Cl)c2)cc1.,CC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(Sc3cc(Cl)ccc3Cl)c2)cc1 +SubComponent,Substitute a halo in the molecule with a nitro.,COC(=O)c1cc(N)cc(Oc2cccc(NO)c2)c1 +DelComponent,Modify the molecule CC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(Cl)ccc3Cl)c2)cc1 by removing a amide.,CC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(Sc3cc(Cl)ccc3Cl)c2)cc1 LogP,Optimize the molecule COc1ccc(CC(C)(C)[NH2+]CC(O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C(=O)N3)cc1 to have a lower LogP value.,COc1ccc(CC(C)(CO)[NH2+]CC(O)c2ccc(OCc3ccccc3)c3c2OC(C)(C)C(=O)N3)cc1 MR,Modify the molecule CCCOc1ccc(C2=C(O)C(=O)N(c3ccccc3C#N)C2c2ccco2)cc1 to have a lower MR value.,CCCOc1ccc(C2=C(O)C(=O)N(c3ccccc3O)C2c2ccco2)cc1 QED,Please optimize the molecule CNC(=O)C1C=NC(C)=C(c2cc(C(F)(F)F)ncc2Cc2ccc(C#N)cn2)C1=O to have a higher QED value.,CNC(=O)C1C=NC(C)=C(c2cc(C(F)(F)F)ncc2Cc2ccccn2)C1=O @@ -4485,8 +4485,8 @@ AtomNum,"There is a molecule consisting of 13 carbon atoms, 2 oxygen atoms, 5 ni BondNum,"There is a molecule with 20 single bonds, 2 double bonds, and 3 rotatable bonds.",CCC1CCC[NH2+]C1CN1C(=O)CC2(CCCC2)C1=O FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ester group, and 2 amide groups.",CC(C)COc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)OCC1CCCO1 AddComponent,Please add a hydroxyl to the molecule O=C(c1ccccc1F)N(CC[NH+]1CCOCC1)Cc1ccc2c(c1)OCO2.,O=C(c1cc(O)ccc1F)N(CC[NH+]1CCOCC1)Cc1ccc2c(c1)OCO2 -SubComponent,Please substitute a CCCOc1nc(Cl)nc(Sc2ccccc2Cl)n1 in the molecule halo with a thiol.,CCCOc1nc(S)nc(Sc2ccccc2Cl)n1 -DelComponent,Please remove a Cc1ccc(C(=O)NC2CCC(C([NH3+])C(=O)N3CCSC3)CC2)cc1 from the molecule benzene ring.,CC(=O)NC1CCC(C([NH3+])C(=O)N2CCSC2)CC1 +SubComponent,Please substitute a halo in the molecule CCCOc1nc(Cl)nc(Sc2ccccc2Cl)n1 with a thiol.,CCCOc1nc(S)nc(Sc2ccccc2Cl)n1 +DelComponent,Please remove a benzene ring from the molecule Cc1ccc(C(=O)NC2CCC(C([NH3+])C(=O)N3CCSC3)CC2)cc1.,CC(=O)NC1CCC(C([NH3+])C(=O)N2CCSC2)CC1 LogP,Modify the molecule Nc1cc(S(=O)(=O)Cl)c(OC(F)(F)F)nc1Br to have a higher LogP value.,O=S(=O)(Cl)c1ccc(Br)nc1OC(F)(F)F MR,Optimize the molecule CCOC(=O)C1C2Cc3ccc(OCc4ccccc4)cc3C21 to have a lower MR value.,CCOC(=O)C1C2Cc3ccc(OC)cc3C21 QED,Optimize the molecule Cc1nc(Nc2ccn[nH]2)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1 to have a lower QED value.,CC(=O)C(F)(F)c1cc(-c2sc(Nc3ccn[nH]3)nc2C)ccc1S(C)(=O)=O @@ -4494,8 +4494,8 @@ AtomNum,"The molecule is composed of 15 carbon atoms, 4 oxygen atoms, 3 nitrogen BondNum,"There is a molecule with 19 single bonds, 1 double bond, 5 rotatable bonds, and 11 aromatic bonds.",[NH3+]CC1(c2[nH]c3c(c2C(=O)[O-])CCc2cnc(Cl)cc2-3)C[NH+](CC2CC2)C1 FunctionalGroup,"The molecule contains 1 benzene ring group, and 10 halo groups.",Fc1c(F)c(F)c(C2(F)C(F)(F)C2(F)F)c(F)c1F AddComponent,Please add a hydroxyl to the molecule CCCCCCCC1(C)C[NH+]=C(N)N1c1ccccc1F.,CCCC(O)CCCC1(C)C[NH+]=C(N)N1c1ccccc1F -SubComponent,Modify the molecule halo by substituting a CCOc1ccc(CC(=O)N2CCC(NC(=O)C(C)Cl)CC2)cc1 with a thiol.,CCOc1ccc(CC(=O)N2CCC(NC(=O)C(C)S)CC2)cc1 -DelComponent,Modify the molecule amine by removing a CCn1ccc(CNc2ccc(F)c(OC)c2)c1.,CCn1ccc(Cc2ccc(F)c(OC)c2)c1 +SubComponent,Modify the molecule CCOc1ccc(CC(=O)N2CCC(NC(=O)C(C)Cl)CC2)cc1 by substituting a halo with a thiol.,CCOc1ccc(CC(=O)N2CCC(NC(=O)C(C)S)CC2)cc1 +DelComponent,Modify the molecule CCn1ccc(CNc2ccc(F)c(OC)c2)c1 by removing a amine.,CCn1ccc(Cc2ccc(F)c(OC)c2)c1 LogP,Please optimize the molecule CCOc1ccccc1NC(=O)OC1CCCN1C(=O)NCc1ccccc1 to have a lower LogP value.,CCOc1ccccc1NC(=O)OC1CCCN1C(=O)NC MR,Please optimize the molecule [NH3+]C(Cc1ccc(O)cc1)C1(c2ccccc2)CCC1 to have a higher MR value.,[NH3+]C(Cc1ccc(S)cc1)C1(c2ccccc2)CCC1 QED,Please modify the molecule Nc1cc(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2)cnc1C[NH3+] to decrease its QED value.,Nc1cc(CCc2ccc(C(F)(F)S)c(S(N)(=O)=O)c2)cnc1C[NH3+]